FMO DATABASE

FMODB ID: G53K1

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	OptHSide
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	-4370409.797957
FMO2-HF: Nuclear repulsion	4255958.849034
FMO2-HF: Total energy	-114450.948923
FMO2-MP2: Total energy	-114787.532391

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.
-79.161	-76.186	3.665	-2.47	-4.169	0.002

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 : -0.903 / q_NPA : -0.942

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	-0.014	-0.017	3.337	-2.651	-0.830	-0.001	-0.820	-1.000	0.003
4	A	509	VAL	0	0.000	-0.004	5.947	-0.656	-0.656	0.000	0.000	0.000	0.000
5	A	510	VAL	0	-0.023	-0.009	9.054	-0.641	-0.641	0.000	0.000	0.000	0.000
6	A	511	MET	0	-0.025	-0.025	11.370	-0.770	-0.770	0.000	0.000	0.000	0.000
7	A	512	LEU	0	0.023	0.014	14.974	0.028	0.028	0.000	0.000	0.000	0.000
8	A	513	THR	0	-0.043	-0.049	17.878	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	514	LYS	1	0.831	0.898	21.178	-10.307	-10.307	0.000	0.000	0.000	0.000
10	A	515	LYS	1	0.833	0.917	24.519	-10.188	-10.188	0.000	0.000	0.000	0.000
11	A	516	GLY	0	0.022	0.024	21.788	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	517	PHE	0	-0.011	-0.001	19.520	0.297	0.297	0.000	0.000	0.000	0.000
13	A	518	LEU	0	0.016	0.007	14.265	0.320	0.320	0.000	0.000	0.000	0.000
14	A	519	LYS	1	0.856	0.927	12.834	-16.870	-16.870	0.000	0.000	0.000	0.000
15	A	520	ARG	1	0.832	0.903	5.236	-24.752	-24.752	0.000	0.000	0.000	0.000
16	A	521	LEU	0	0.013	0.014	8.794	-0.935	-0.935	0.000	0.000	0.000	0.000
17	A	522	SER	0	0.084	0.047	4.887	0.862	0.877	-0.001	-0.008	-0.006	0.000
18	A	523	GLN	0	0.063	0.009	6.256	-5.675	-5.675	0.000	0.000	0.000	0.000
19	A	524	ASN	0	-0.007	-0.007	6.327	-2.683	-2.683	0.000	0.000	0.000	0.000
20	A	525	GLU	-1	-0.866	-0.926	9.042	20.208	20.208	0.000	0.000	0.000	0.000
21	A	526	TYR	0	-0.061	-0.017	10.731	-2.232	-2.232	0.000	0.000	0.000	0.000
22	A	527	LYS	1	0.837	0.905	13.045	-19.932	-19.932	0.000	0.000	0.000	0.000
23	A	528	LEU	0	-0.009	0.012	15.712	-0.866	-0.866	0.000	0.000	0.000	0.000
24	A	529	GLN	0	0.002	0.006	17.199	-1.366	-1.366	0.000	0.000	0.000	0.000
25	A	530	GLY	0	0.001	0.013	20.844	0.300	0.300	0.000	0.000	0.000	0.000
26	A	531	THR	0	0.012	-0.002	23.366	0.316	0.316	0.000	0.000	0.000	0.000
27	A	532	GLY	0	-0.010	-0.007	25.509	-0.337	-0.337	0.000	0.000	0.000	0.000
28	A	533	GLY	0	-0.002	0.008	26.071	-0.394	-0.394	0.000	0.000	0.000	0.000
29	A	534	LYS	1	0.873	0.925	26.411	-9.709	-9.709	0.000	0.000	0.000	0.000
30	A	535	GLY	0	0.014	0.022	22.203	0.078	0.078	0.000	0.000	0.000	0.000
31	A	536	LEU	0	-0.021	-0.012	19.092	-0.595	-0.595	0.000	0.000	0.000	0.000
32	A	537	SER	0	0.002	-0.007	19.868	0.276	0.276	0.000	0.000	0.000	0.000
33	A	538	SER	0	0.010	-0.002	15.666	0.468	0.468	0.000	0.000	0.000	0.000
34	A	539	PHE	0	0.012	-0.008	16.385	0.875	0.875	0.000	0.000	0.000	0.000
35	A	540	ASP	-1	-0.925	-0.937	18.737	11.058	11.058	0.000	0.000	0.000	0.000
36	A	541	LEU	0	-0.030	0.002	21.416	0.008	0.008	0.000	0.000	0.000	0.000
37	A	542	ASN	0	0.006	-0.013	23.698	-0.302	-0.302	0.000	0.000	0.000	0.000
38	A	543	ASP	-1	-0.860	-0.937	26.806	9.358	9.358	0.000	0.000	0.000	0.000
39	A	544	GLY	0	-0.033	-0.022	29.701	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	545	ASP	-1	-0.816	-0.878	23.620	11.490	11.490	0.000	0.000	0.000	0.000
41	A	546	GLU	-1	-0.818	-0.899	24.430	10.515	10.515	0.000	0.000	0.000	0.000
42	A	547	ILE	0	-0.028	-0.011	18.555	0.174	0.174	0.000	0.000	0.000	0.000
43	A	548	VAL	0	-0.004	-0.010	21.015	-0.398	-0.398	0.000	0.000	0.000	0.000
44	A	549	ILE	0	-0.016	0.002	17.044	0.087	0.087	0.000	0.000	0.000	0.000
45	A	550	ALA	0	0.002	0.001	15.463	0.225	0.225	0.000	0.000	0.000	0.000
46	A	551	LEU	0	-0.032	-0.011	12.910	-0.414	-0.414	0.000	0.000	0.000	0.000
47	A	552	CYS	0	-0.036	0.007	9.184	0.497	0.497	0.000	0.000	0.000	0.000
48	A	553	VAL	0	-0.015	-0.012	7.708	-1.024	-1.024	0.000	0.000	0.000	0.000
49	A	554	ASN	0	0.035	0.010	2.259	-4.442	-5.173	3.480	-0.930	-1.819	0.003
50	A	555	THR	0	-0.001	-0.011	3.120	-5.106	-3.455	0.188	-0.705	-1.134	-0.004
51	A	556	HIS	0	-0.007	-0.015	4.937	-5.490	-5.271	-0.001	-0.007	-0.210	0.000
52	A	557	ASP	-1	-0.809	-0.883	7.102	28.975	28.975	0.000	0.000	0.000	0.000
53	A	558	TYR	0	-0.014	-0.002	9.544	-1.414	-1.414	0.000	0.000	0.000	0.000
54	A	559	LEU	0	-0.013	-0.015	11.151	0.620	0.620	0.000	0.000	0.000	0.000
55	A	560	PHE	0	0.017	-0.002	14.510	-1.014	-1.014	0.000	0.000	0.000	0.000
56	A	561	MET	0	-0.004	0.004	17.539	0.306	0.306	0.000	0.000	0.000	0.000
57	A	562	ILE	0	-0.015	-0.013	20.130	-0.518	-0.518	0.000	0.000	0.000	0.000
58	A	563	SER	0	0.020	-0.005	23.808	0.028	0.028	0.000	0.000	0.000	0.000
59	A	564	ASN	0	0.006	0.000	26.278	0.062	0.062	0.000	0.000	0.000	0.000
60	A	565	GLU	-1	-0.858	-0.904	29.389	8.800	8.800	0.000	0.000	0.000	0.000
61	A	566	GLY	0	-0.028	-0.014	29.434	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	567	LYS	1	0.780	0.873	27.527	-9.606	-9.606	0.000	0.000	0.000	0.000
63	A	568	LEU	0	-0.035	-0.003	22.150	0.330	0.330	0.000	0.000	0.000	0.000
64	A	569	TYR	0	-0.019	-0.042	21.177	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	570	LEU	0	-0.036	-0.028	16.861	0.348	0.348	0.000	0.000	0.000	0.000
66	A	571	ILE	0	0.029	0.038	14.060	-0.577	-0.577	0.000	0.000	0.000	0.000
67	A	572	ASN	0	-0.031	-0.018	10.557	-0.665	-0.665	0.000	0.000	0.000	0.000
68	A	573	ALA	0	0.037	0.009	7.870	-0.718	-0.718	0.000	0.000	0.000	0.000
69	A	574	TYR	0	-0.016	-0.016	7.074	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	575	GLU	-1	-0.894	-0.940	8.384	16.237	16.237	0.000	0.000	0.000	0.000
71	A	576	ILE	0	-0.034	-0.008	9.991	-1.126	-1.126	0.000	0.000	0.000	0.000
72	A	577	LYS	1	0.851	0.919	9.554	-12.781	-12.781	0.000	0.000	0.000	0.000
73	A	578	ASP	-1	-0.843	-0.904	6.164	25.576	25.576	0.000	0.000	0.000	0.000
74	A	586	GLN	0	0.007	0.011	14.256	0.513	0.513	0.000	0.000	0.000	0.000
75	A	587	ASN	0	-0.013	-0.018	17.914	0.376	0.376	0.000	0.000	0.000	0.000
76	A	588	ILE	0	0.047	0.008	17.428	0.198	0.198	0.000	0.000	0.000	0.000
77	A	589	SER	0	0.012	0.004	19.568	0.174	0.174	0.000	0.000	0.000	0.000
78	A	590	GLU	-1	-0.832	-0.911	19.314	12.704	12.704	0.000	0.000	0.000	0.000
79	A	591	LEU	0	-0.087	-0.044	14.764	0.283	0.283	0.000	0.000	0.000	0.000
80	A	592	ILE	0	-0.034	-0.010	19.081	0.092	0.092	0.000	0.000	0.000	0.000
81	A	593	ASN	0	-0.044	-0.026	21.807	-0.387	-0.387	0.000	0.000	0.000	0.000
82	A	594	LEU	0	-0.008	0.001	23.213	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	595	GLY	0	0.013	0.004	26.828	-0.251	-0.251	0.000	0.000	0.000	0.000
84	A	596	ASP	-1	-0.888	-0.940	29.681	8.606	8.606	0.000	0.000	0.000	0.000
85	A	597	GLN	0	-0.057	-0.039	31.483	0.038	0.038	0.000	0.000	0.000	0.000
86	A	598	GLU	-1	-0.751	-0.820	27.605	10.347	10.347	0.000	0.000	0.000	0.000
87	A	599	GLU	-1	-0.814	-0.903	25.548	10.497	10.497	0.000	0.000	0.000	0.000
88	A	600	ILE	0	-0.022	-0.020	20.106	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	601	LEU	0	-0.021	-0.008	23.431	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	602	THR	0	-0.015	-0.020	21.528	0.421	0.421	0.000	0.000	0.000	0.000
91	A	603	ILE	0	0.032	0.004	15.432	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	604	LYS	1	0.803	0.919	14.707	-18.366	-18.366	0.000	0.000	0.000	0.000
93	A	605	ASN	0	-0.022	-0.020	9.674	-2.224	-2.224	0.000	0.000	0.000	0.000
94	A	606	SER	0	-0.018	-0.026	13.039	-0.536	-0.536	0.000	0.000	0.000	0.000
95	A	607	LYS	1	0.978	0.996	9.095	-28.883	-28.883	0.000	0.000	0.000	0.000
96	A	608	ASP	-1	-0.857	-0.938	11.317	19.685	19.685	0.000	0.000	0.000	0.000
97	A	609	LEU	0	-0.059	-0.012	14.207	-0.792	-0.792	0.000	0.000	0.000	0.000
98	A	610	THR	0	0.020	-0.001	17.070	-0.233	-0.233	0.000	0.000	0.000	0.000
99	A	611	ASP	-1	-0.851	-0.941	19.837	12.551	12.551	0.000	0.000	0.000	0.000
100	A	612	ASP	-1	-0.989	-1.001	20.648	14.724	14.724	0.000	0.000	0.000	0.000
101	A	613	ALA	0	0.020	0.028	19.027	0.031	0.031	0.000	0.000	0.000	0.000
102	A	614	TYR	0	-0.083	-0.094	20.983	-0.588	-0.588	0.000	0.000	0.000	0.000
103	A	615	LEU	0	0.007	0.021	20.372	0.520	0.520	0.000	0.000	0.000	0.000
104	A	616	LEU	0	-0.046	-0.032	22.493	-0.805	-0.805	0.000	0.000	0.000	0.000
105	A	617	LEU	0	0.020	0.007	23.605	0.390	0.390	0.000	0.000	0.000	0.000
106	A	618	THR	0	0.009	0.008	26.015	-0.271	-0.271	0.000	0.000	0.000	0.000
107	A	619	THR	0	-0.061	-0.053	28.231	0.171	0.171	0.000	0.000	0.000	0.000
108	A	620	ALA	0	0.073	0.041	30.961	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	621	SER	0	-0.052	-0.060	32.635	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	622	GLY	0	0.016	0.002	33.805	-0.217	-0.217	0.000	0.000	0.000	0.000
111	A	623	LYS	1	0.841	0.931	33.393	-8.382	-8.382	0.000	0.000	0.000	0.000
112	A	624	ILE	0	0.011	0.003	27.907	0.269	0.269	0.000	0.000	0.000	0.000
113	A	625	ALA	0	-0.026	-0.013	29.087	-0.427	-0.427	0.000	0.000	0.000	0.000
114	A	626	ARG	1	0.887	0.955	26.338	-10.413	-10.413	0.000	0.000	0.000	0.000
115	A	627	PHE	0	0.004	-0.001	25.623	-0.521	-0.521	0.000	0.000	0.000	0.000
116	A	628	GLU	-1	-0.765	-0.852	24.944	11.589	11.589	0.000	0.000	0.000	0.000
117	A	629	SER	0	-0.008	-0.004	19.974	0.103	0.103	0.000	0.000	0.000	0.000
118	A	630	THR	0	0.030	0.001	21.992	0.153	0.153	0.000	0.000	0.000	0.000
119	A	631	ASP	-1	-0.874	-0.923	23.274	10.772	10.772	0.000	0.000	0.000	0.000
120	A	632	PHE	0	-0.085	-0.037	22.076	-0.438	-0.438	0.000	0.000	0.000	0.000
121	A	633	LYS	1	0.926	0.958	19.412	-14.436	-14.436	0.000	0.000	0.000	0.000
122	A	634	ALA	0	-0.011	0.011	21.958	0.120	0.120	0.000	0.000	0.000	0.000
123	A	635	VAL	0	0.081	0.023	23.048	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	636	LYS	1	0.948	0.981	24.752	-10.042	-10.042	0.000	0.000	0.000	0.000
125	A	637	SER	0	-0.079	-0.087	26.337	-0.380	-0.380	0.000	0.000	0.000	0.000
126	A	638	ARG	1	0.816	0.927	17.624	-14.388	-14.388	0.000	0.000	0.000	0.000
127	A	639	GLY	0	0.141	0.068	23.487	0.356	0.356	0.000	0.000	0.000	0.000
128	A	640	VAL	0	-0.081	-0.014	26.254	-0.426	-0.426	0.000	0.000	0.000	0.000
129	A	641	ILE	0	0.017	0.008	28.422	0.261	0.261	0.000	0.000	0.000	0.000
130	A	642	VAL	0	-0.007	-0.005	26.560	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	643	ILE	0	-0.026	-0.013	29.533	-0.135	-0.135	0.000	0.000	0.000	0.000
132	A	644	LYS	1	0.971	0.991	31.806	-7.714	-7.714	0.000	0.000	0.000	0.000
133	A	645	LEU	0	-0.004	0.000	31.371	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	646	ASN	0	-0.047	-0.037	35.779	-0.215	-0.215	0.000	0.000	0.000	0.000
135	A	647	ASP	-1	-0.789	-0.907	38.320	7.543	7.543	0.000	0.000	0.000	0.000
136	A	648	LYS	1	0.860	0.916	37.310	-7.417	-7.417	0.000	0.000	0.000	0.000
137	A	649	ASP	-1	-0.765	-0.811	34.246	9.212	9.212	0.000	0.000	0.000	0.000
138	A	650	PHE	0	0.005	-0.009	29.322	0.026	0.026	0.000	0.000	0.000	0.000
139	A	651	VAL	0	0.019	-0.004	25.703	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	652	THR	0	-0.054	-0.025	26.994	0.173	0.173	0.000	0.000	0.000	0.000
141	A	653	SER	0	-0.020	-0.019	22.903	0.510	0.510	0.000	0.000	0.000	0.000
142	A	654	ALA	0	0.046	0.011	20.421	-0.463	-0.463	0.000	0.000	0.000	0.000
143	A	655	GLU	-1	-0.761	-0.846	18.422	16.980	16.980	0.000	0.000	0.000	0.000
144	A	656	ILE	0	-0.025	-0.004	16.255	-0.552	-0.552	0.000	0.000	0.000	0.000
145	A	657	VAL	0	-0.047	-0.021	18.946	0.277	0.277	0.000	0.000	0.000	0.000
146	A	658	PHE	0	0.020	0.017	16.599	0.073	0.073	0.000	0.000	0.000	0.000
147	A	659	LYS	1	0.928	0.963	22.322	-12.445	-12.445	0.000	0.000	0.000	0.000
148	A	660	ASP	-1	-0.855	-0.914	25.711	10.725	10.725	0.000	0.000	0.000	0.000
149	A	661	GLU	-1	-0.726	-0.811	20.918	15.194	15.194	0.000	0.000	0.000	0.000
150	A	662	LYS	1	0.848	0.907	25.483	-10.852	-10.852	0.000	0.000	0.000	0.000
151	A	663	VAL	0	0.009	-0.005	24.039	0.596	0.596	0.000	0.000	0.000	0.000
152	A	664	ILE	0	0.008	-0.007	24.646	-0.596	-0.596	0.000	0.000	0.000	0.000
153	A	665	CYS	0	-0.036	0.002	26.599	0.260	0.260	0.000	0.000	0.000	0.000
154	A	666	LEU	0	0.022	-0.003	26.598	-0.261	-0.261	0.000	0.000	0.000	0.000
155	A	667	SER	0	-0.005	-0.045	29.584	0.100	0.100	0.000	0.000	0.000	0.000
156	A	668	LYS	1	0.909	0.963	31.539	-9.387	-9.387	0.000	0.000	0.000	0.000
157	A	669	LYS	1	0.779	0.879	32.527	-7.905	-7.905	0.000	0.000	0.000	0.000
158	A	670	GLY	0	0.017	0.005	32.429	-0.176	-0.176	0.000	0.000	0.000	0.000
159	A	671	SER	0	-0.064	-0.022	33.516	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	672	ALA	0	0.038	0.008	30.645	0.277	0.277	0.000	0.000	0.000	0.000
161	A	673	PHE	0	-0.064	-0.036	31.681	-0.363	-0.363	0.000	0.000	0.000	0.000
162	A	674	ILE	0	0.034	0.024	28.464	0.307	0.307	0.000	0.000	0.000	0.000
163	A	675	PHE	0	0.021	-0.004	30.115	-0.438	-0.438	0.000	0.000	0.000	0.000
164	A	676	ASN	0	0.019	-0.001	29.323	0.504	0.504	0.000	0.000	0.000	0.000
165	A	677	SER	0	0.040	0.013	26.504	-0.303	-0.303	0.000	0.000	0.000	0.000
166	A	678	ARG	1	0.883	0.931	28.603	-9.913	-9.913	0.000	0.000	0.000	0.000
167	A	679	ASP	-1	-0.926	-0.971	30.711	9.046	9.046	0.000	0.000	0.000	0.000
168	A	680	VAL	0	-0.083	-0.031	29.896	-0.372	-0.372	0.000	0.000	0.000	0.000
169	A	681	ARG	1	0.949	0.975	31.569	-8.074	-8.074	0.000	0.000	0.000	0.000
170	A	682	LEU	0	0.044	0.029	29.012	0.088	0.088	0.000	0.000	0.000	0.000
171	A	683	THR	0	-0.089	-0.045	30.902	-0.439	-0.439	0.000	0.000	0.000	0.000
172	A	684	ASN	0	0.097	0.042	30.923	0.489	0.489	0.000	0.000	0.000	0.000
173	A	685	ARG	1	0.932	0.961	30.015	-9.628	-9.628	0.000	0.000	0.000	0.000
174	A	686	GLY	0	-0.011	-0.005	31.568	-0.282	-0.282	0.000	0.000	0.000	0.000
175	A	687	THR	0	-0.014	0.006	32.298	-0.418	-0.418	0.000	0.000	0.000	0.000
176	A	688	GLN	0	0.037	0.018	34.381	0.068	0.068	0.000	0.000	0.000	0.000
177	A	689	GLY	0	0.045	0.031	33.665	0.083	0.083	0.000	0.000	0.000	0.000
178	A	690	VAL	0	-0.090	-0.047	33.843	-0.393	-0.393	0.000	0.000	0.000	0.000
179	A	691	CYS	0	-0.007	-0.013	34.815	0.140	0.140	0.000	0.000	0.000	0.000
180	A	692	GLY	0	0.055	0.030	32.948	0.041	0.041	0.000	0.000	0.000	0.000
181	A	693	MET	0	-0.052	-0.011	32.470	0.038	0.038	0.000	0.000	0.000	0.000
182	A	694	LYS	1	0.967	0.995	35.191	-7.435	-7.435	0.000	0.000	0.000	0.000
183	A	695	LEU	0	0.006	0.009	34.642	0.065	0.065	0.000	0.000	0.000	0.000
184	A	696	LYS	1	0.923	0.955	38.801	-7.717	-7.717	0.000	0.000	0.000	0.000
185	A	697	GLU	-1	-0.845	-0.927	40.510	6.993	6.993	0.000	0.000	0.000	0.000
186	A	698	GLY	0	0.033	0.004	40.514	0.003	0.003	0.000	0.000	0.000	0.000
187	A	699	ASP	-1	-0.857	-0.894	35.533	8.999	8.999	0.000	0.000	0.000	0.000
188	A	700	LEU	0	-0.001	0.009	30.983	-0.097	-0.097	0.000	0.000	0.000	0.000
189	A	701	PHE	0	-0.026	-0.011	29.242	0.174	0.174	0.000	0.000	0.000	0.000
190	A	702	VAL	0	0.002	0.002	27.603	0.060	0.060	0.000	0.000	0.000	0.000
191	A	703	LYS	1	0.864	0.914	19.344	-14.498	-14.498	0.000	0.000	0.000	0.000
192	A	704	VAL	0	0.001	0.006	23.990	-0.465	-0.465	0.000	0.000	0.000	0.000
193	A	705	LEU	0	-0.020	-0.010	20.922	0.583	0.583	0.000	0.000	0.000	0.000
194	A	706	SER	0	0.004	-0.024	19.919	-0.748	-0.748	0.000	0.000	0.000	0.000
195	A	707	VAL	0	-0.052	-0.017	21.301	0.359	0.359	0.000	0.000	0.000	0.000
196	A	708	LYS	1	0.850	0.897	16.975	-16.228	-16.228	0.000	0.000	0.000	0.000
197	A	709	GLU	-1	-0.909	-0.949	20.155	14.240	14.240	0.000	0.000	0.000	0.000
198	A	710	ASN	0	-0.083	-0.044	18.404	0.502	0.502	0.000	0.000	0.000	0.000
199	A	711	PRO	0	0.044	0.030	21.418	-0.638	-0.638	0.000	0.000	0.000	0.000
200	A	712	TYR	0	-0.049	-0.050	23.225	-0.874	-0.874	0.000	0.000	0.000	0.000
201	A	713	LEU	0	0.008	0.017	23.157	0.583	0.583	0.000	0.000	0.000	0.000
202	A	714	LEU	0	-0.012	-0.007	20.660	-0.558	-0.558	0.000	0.000	0.000	0.000
203	A	715	ILE	0	-0.034	-0.019	23.697	0.286	0.286	0.000	0.000	0.000	0.000
204	A	716	VAL	0	0.034	0.006	23.417	-0.140	-0.140	0.000	0.000	0.000	0.000
205	A	717	SER	0	-0.033	-0.034	26.350	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	718	GLU	-1	-0.673	-0.825	28.297	9.712	9.712	0.000	0.000	0.000	0.000
207	A	719	ASN	0	-0.039	-0.017	29.546	0.191	0.191	0.000	0.000	0.000	0.000
208	A	720	GLY	0	0.027	0.018	27.420	-0.096	-0.096	0.000	0.000	0.000	0.000
209	A	721	TYR	0	-0.061	-0.040	28.128	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	722	GLY	0	0.047	0.030	26.553	0.305	0.305	0.000	0.000	0.000	0.000
211	A	723	LYS	1	0.718	0.842	27.457	-10.183	-10.183	0.000	0.000	0.000	0.000
212	A	724	ARG	1	0.786	0.907	23.381	-12.338	-12.338	0.000	0.000	0.000	0.000
213	A	725	LEU	0	-0.031	-0.023	27.017	-0.573	-0.573	0.000	0.000	0.000	0.000
214	A	726	ASN	0	0.054	0.033	27.815	0.272	0.272	0.000	0.000	0.000	0.000
215	A	727	MET	0	0.063	0.030	24.037	-0.496	-0.496	0.000	0.000	0.000	0.000
216	A	728	SER	0	-0.025	-0.018	28.459	-0.344	-0.344	0.000	0.000	0.000	0.000
217	A	729	LYS	1	0.779	0.881	31.678	-10.084	-10.084	0.000	0.000	0.000	0.000
218	A	730	ILE	0	-0.009	-0.001	28.517	-0.242	-0.242	0.000	0.000	0.000	0.000
219	A	731	SER	0	-0.013	-0.007	32.598	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	732	GLU	-1	-0.800	-0.872	32.279	10.176	10.176	0.000	0.000	0.000	0.000
221	A	733	LEU	0	-0.066	-0.030	34.624	-0.366	-0.366	0.000	0.000	0.000	0.000
222	A	734	LYS	1	0.993	0.985	35.411	-7.452	-7.452	0.000	0.000	0.000	0.000
223	A	735	ARG	1	0.903	0.952	33.786	-8.731	-8.731	0.000	0.000	0.000	0.000
224	A	736	GLY	0	-0.010	0.001	35.599	-0.249	-0.249	0.000	0.000	0.000	0.000
225	A	737	ALA	0	-0.012	0.008	36.673	-0.237	-0.237	0.000	0.000	0.000	0.000
226	A	738	THR	0	-0.040	-0.029	36.995	0.013	0.013	0.000	0.000	0.000	0.000
227	A	739	GLY	0	0.024	0.027	35.833	0.210	0.210	0.000	0.000	0.000	0.000
228	A	740	TYR	0	-0.037	-0.029	36.136	-0.335	-0.335	0.000	0.000	0.000	0.000
229	A	741	THR	0	-0.021	-0.006	35.712	0.149	0.149	0.000	0.000	0.000	0.000
230	A	742	SER	0	0.005	0.004	32.070	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	743	TYR	0	0.033	-0.002	30.562	0.251	0.251	0.000	0.000	0.000	0.000
232	A	744	LYS	1	0.860	0.947	33.905	-8.201	-8.201	0.000	0.000	0.000	0.000
233	A	745	LYS	1	0.884	0.932	36.386	-7.803	-7.803	0.000	0.000	0.000	0.000
234	A	746	SER	0	-0.010	-0.015	38.576	-0.072	-0.072	0.000	0.000	0.000	0.000
235	A	747	ASP	-1	-0.722	-0.814	37.029	8.156	8.156	0.000	0.000	0.000	0.000
236	A	748	LYS	1	1.015	1.002	37.730	-7.227	-7.227	0.000	0.000	0.000	0.000
237	A	749	LYS	1	0.907	0.960	36.370	-8.134	-8.134	0.000	0.000	0.000	0.000
238	A	750	ALA	0	0.025	0.018	33.273	0.148	0.148	0.000	0.000	0.000	0.000
239	A	751	GLY	0	0.051	0.050	32.929	0.295	0.295	0.000	0.000	0.000	0.000
240	A	752	SER	0	-0.104	-0.083	32.765	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	753	VAL	0	-0.024	-0.011	28.276	0.213	0.213	0.000	0.000	0.000	0.000
242	A	754	VAL	0	-0.035	-0.018	25.499	-0.235	-0.235	0.000	0.000	0.000	0.000
243	A	755	ASP	-1	-0.705	-0.826	20.925	14.757	14.757	0.000	0.000	0.000	0.000
244	A	756	ALA	0	-0.045	-0.036	22.709	-0.458	-0.458	0.000	0.000	0.000	0.000
245	A	757	ILE	0	0.001	0.022	17.437	0.499	0.499	0.000	0.000	0.000	0.000
246	A	758	ALA	0	0.020	0.018	19.909	-0.670	-0.670	0.000	0.000	0.000	0.000
247	A	759	VAL	0	-0.038	-0.029	18.014	1.016	1.016	0.000	0.000	0.000	0.000
248	A	760	SER	0	0.072	0.023	18.143	-1.246	-1.246	0.000	0.000	0.000	0.000
249	A	761	GLU	-1	-0.823	-0.906	19.300	12.894	12.894	0.000	0.000	0.000	0.000
250	A	762	ASP	-1	-0.881	-0.948	17.368	16.013	16.013	0.000	0.000	0.000	0.000
251	A	763	ASP	-1	-0.785	-0.854	14.779	21.090	21.090	0.000	0.000	0.000	0.000
252	A	764	GLU	-1	-0.814	-0.895	13.030	22.422	22.422	0.000	0.000	0.000	0.000
253	A	765	ILE	0	-0.044	-0.027	14.199	0.837	0.837	0.000	0.000	0.000	0.000
254	A	766	LEU	0	0.000	-0.002	13.434	-0.187	-0.187	0.000	0.000	0.000	0.000
255	A	767	LEU	0	-0.046	-0.019	16.452	-0.593	-0.593	0.000	0.000	0.000	0.000
256	A	768	VAL	0	0.047	0.009	16.627	0.186	0.186	0.000	0.000	0.000	0.000
257	A	769	SER	0	-0.048	-0.053	19.965	-0.247	-0.247	0.000	0.000	0.000	0.000
258	A	770	LYS	1	0.901	0.935	22.078	-10.108	-10.108	0.000	0.000	0.000	0.000
259	A	771	ARG	1	0.868	0.929	23.828	-9.892	-9.892	0.000	0.000	0.000	0.000
260	A	772	SER	0	0.027	0.014	19.097	0.244	0.244	0.000	0.000	0.000	0.000
261	A	773	LYS	1	0.857	0.954	19.677	-11.313	-11.313	0.000	0.000	0.000	0.000
262	A	774	ALA	0	0.029	0.015	16.885	0.127	0.127	0.000	0.000	0.000	0.000
263	A	775	LEU	0	-0.022	-0.017	19.018	-0.230	-0.230	0.000	0.000	0.000	0.000
264	A	776	ARG	1	0.838	0.930	10.148	-26.371	-26.371	0.000	0.000	0.000	0.000
265	A	777	THR	0	-0.014	-0.038	17.030	-0.844	-0.844	0.000	0.000	0.000	0.000
266	A	778	VAL	0	0.026	0.014	17.468	0.900	0.900	0.000	0.000	0.000	0.000
267	A	779	ALA	0	0.032	0.009	18.598	-0.995	-0.995	0.000	0.000	0.000	0.000
268	A	780	GLY	0	0.034	0.007	20.452	-0.815	-0.815	0.000	0.000	0.000	0.000
269	A	781	LYS	1	0.867	0.947	21.561	-14.794	-14.794	0.000	0.000	0.000	0.000
270	A	782	VAL	0	-0.013	0.017	23.070	-0.590	-0.590	0.000	0.000	0.000	0.000
271	A	783	SER	0	0.006	0.001	25.707	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	784	GLU	-1	-0.785	-0.879	28.669	10.437	10.437	0.000	0.000	0.000	0.000
273	A	785	GLN	0	-0.017	-0.014	29.764	-0.478	-0.478	0.000	0.000	0.000	0.000
274	A	786	GLY	0	0.035	0.020	32.626	0.109	0.109	0.000	0.000	0.000	0.000
275	A	787	LYS	1	1.004	0.996	34.454	-8.322	-8.322	0.000	0.000	0.000	0.000
276	A	788	ASP	-1	-0.815	-0.911	35.572	8.218	8.218	0.000	0.000	0.000	0.000
277	A	789	ALA	0	-0.021	0.008	34.745	-0.132	-0.132	0.000	0.000	0.000	0.000
278	A	790	ARG	1	0.867	0.903	33.927	-8.508	-8.508	0.000	0.000	0.000	0.000
279	A	791	GLY	0	0.005	0.022	31.006	0.305	0.305	0.000	0.000	0.000	0.000
280	A	792	ILE	0	-0.016	-0.011	27.948	-0.435	-0.435	0.000	0.000	0.000	0.000
281	A	793	GLN	0	0.005	-0.008	29.805	0.087	0.087	0.000	0.000	0.000	0.000
282	A	794	VAL	0	0.003	0.002	23.768	0.082	0.082	0.000	0.000	0.000	0.000
283	A	795	LEU	0	0.029	0.021	22.990	0.358	0.358	0.000	0.000	0.000	0.000
284	A	796	PHE	0	-0.031	-0.024	26.271	-0.412	-0.412	0.000	0.000	0.000	0.000
285	A	797	LEU	0	-0.020	-0.009	26.136	0.262	0.262	0.000	0.000	0.000	0.000
286	A	798	ASP	-1	-0.853	-0.930	29.502	8.933	8.933	0.000	0.000	0.000	0.000
287	A	799	ASN	0	-0.043	-0.016	30.712	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	800	ASP	-1	-0.721	-0.836	26.300	11.536	11.536	0.000	0.000	0.000	0.000
289	A	801	SER	0	-0.019	-0.013	27.761	-0.348	-0.348	0.000	0.000	0.000	0.000
290	A	802	LEU	0	-0.030	-0.017	22.741	0.327	0.327	0.000	0.000	0.000	0.000
291	A	803	VAL	0	-0.050	-0.017	21.970	-0.412	-0.412	0.000	0.000	0.000	0.000
292	A	804	SER	0	-0.035	-0.014	18.162	-0.078	-0.078	0.000	0.000	0.000	0.000
293	A	805	VAL	0	-0.004	-0.017	19.026	0.002	0.002	0.000	0.000	0.000	0.000
294	A	806	SER	0	-0.008	0.003	14.243	0.663	0.663	0.000	0.000	0.000	0.000
295	A	807	LYS	1	0.807	0.890	12.727	-20.354	-20.354	0.000	0.000	0.000	0.000
296	A	808	PHE	0	0.020	-0.002	9.779	0.791	0.791	0.000	0.000	0.000	0.000
297	A	809	ILE	0	-0.021	0.002	5.219	0.286	0.286	0.000	0.000	0.000	0.000

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