FMO DATABASE

FMODB ID: 85YNY

Calculation Name: 2OF3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OF3

Chain ID: A

ChEMBL ID:

UniProt ID: G5EEM5

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	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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3567184.988524
FMO2-HF: Nuclear repulsion	3461732.192967
FMO2-HF: Total energy	-105452.795558
FMO2-MP2: Total energy	-105758.828106

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:602:ALA)

Summations of interaction energy for fragment #1(A:602:ALA)

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.
1.002	2.723	-0.013	-0.87	-0.838	0.004

Interaction energy analysis for fragmet #1(A:602:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.017

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	604	LEU	0	0.032	0.017	3.868	-0.245	1.476	-0.013	-0.870	-0.838	0.004
4	A	605	LEU	0	-0.011	-0.011	6.293	0.316	0.316	0.000	0.000	0.000	0.000
5	A	606	LEU	0	-0.045	-0.023	8.867	0.202	0.202	0.000	0.000	0.000	0.000
6	A	607	SER	0	0.019	0.001	10.570	-0.188	-0.188	0.000	0.000	0.000	0.000
7	A	608	ASP	-1	-0.822	-0.918	11.227	-0.716	-0.716	0.000	0.000	0.000	0.000
8	A	609	ASN	0	-0.031	-0.023	12.719	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	610	GLU	-1	-0.820	-0.895	15.534	-0.304	-0.304	0.000	0.000	0.000	0.000
10	A	611	ASP	-1	-0.810	-0.895	18.277	-0.438	-0.438	0.000	0.000	0.000	0.000
11	A	612	LYS	1	0.850	0.932	20.401	0.349	0.349	0.000	0.000	0.000	0.000
12	A	613	LYS	1	0.859	0.903	22.635	0.333	0.333	0.000	0.000	0.000	0.000
13	A	614	GLN	0	-0.012	0.000	23.380	0.029	0.029	0.000	0.000	0.000	0.000
14	A	615	ARG	1	0.828	0.871	18.981	0.423	0.423	0.000	0.000	0.000	0.000
15	A	616	ILE	0	0.016	0.006	25.880	0.024	0.024	0.000	0.000	0.000	0.000
16	A	617	LYS	1	0.894	0.949	27.056	0.235	0.235	0.000	0.000	0.000	0.000
17	A	618	GLU	-1	-0.822	-0.902	27.105	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	619	GLU	-1	-0.819	-0.903	30.063	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	620	LYS	1	0.783	0.868	31.903	0.166	0.166	0.000	0.000	0.000	0.000
20	A	621	GLN	0	-0.037	-0.015	32.459	0.004	0.004	0.000	0.000	0.000	0.000
21	A	622	LEU	0	-0.030	-0.014	35.172	0.005	0.005	0.000	0.000	0.000	0.000
22	A	623	LYS	1	0.840	0.911	30.441	0.173	0.173	0.000	0.000	0.000	0.000
23	A	624	LEU	0	-0.011	0.005	27.591	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	625	VAL	0	-0.033	-0.009	31.885	0.007	0.007	0.000	0.000	0.000	0.000
25	A	626	LYS	1	0.861	0.918	32.723	0.132	0.132	0.000	0.000	0.000	0.000
26	A	627	TRP	0	-0.016	-0.015	28.728	0.001	0.001	0.000	0.000	0.000	0.000
27	A	628	ASN	0	0.026	0.000	33.306	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	629	PHE	0	0.008	0.033	32.057	0.008	0.008	0.000	0.000	0.000	0.000
29	A	630	GLN	0	-0.003	-0.007	37.783	0.002	0.002	0.000	0.000	0.000	0.000
30	A	631	ALA	0	-0.001	-0.004	37.300	0.002	0.002	0.000	0.000	0.000	0.000
31	A	632	PRO	0	-0.005	0.003	32.575	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	633	THR	0	-0.009	-0.018	34.290	0.005	0.005	0.000	0.000	0.000	0.000
33	A	634	ASP	-1	-0.850	-0.907	32.974	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	635	GLU	-1	-0.695	-0.840	31.908	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	636	HIS	1	0.750	0.868	31.532	0.117	0.117	0.000	0.000	0.000	0.000
36	A	637	ILE	0	0.012	0.007	27.935	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	638	SER	0	0.032	-0.002	27.265	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	639	GLN	0	0.003	0.023	27.134	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	640	LEU	0	-0.037	-0.017	24.023	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	641	GLN	0	-0.001	-0.001	22.980	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	642	THR	0	-0.003	-0.013	22.141	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	643	LEU	0	-0.060	-0.026	22.001	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	644	LEU	0	0.021	-0.011	18.511	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	645	GLY	0	0.018	0.012	17.696	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	646	ASN	0	-0.092	-0.044	17.459	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	647	GLN	0	-0.031	0.003	15.080	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	648	ALA	0	0.028	0.013	13.118	-0.131	-0.131	0.000	0.000	0.000	0.000
48	A	649	LYS	1	0.849	0.916	6.535	1.378	1.378	0.000	0.000	0.000	0.000
49	A	650	VAL	0	0.063	0.013	12.354	0.066	0.066	0.000	0.000	0.000	0.000
50	A	651	SER	0	0.002	0.023	11.573	0.023	0.023	0.000	0.000	0.000	0.000
51	A	652	LEU	0	0.072	0.041	13.220	0.044	0.044	0.000	0.000	0.000	0.000
52	A	653	MET	0	-0.015	0.002	15.058	0.038	0.038	0.000	0.000	0.000	0.000
53	A	654	SER	0	-0.032	-0.034	17.661	0.038	0.038	0.000	0.000	0.000	0.000
54	A	655	GLN	0	-0.056	-0.023	16.197	0.000	0.000	0.000	0.000	0.000	0.000
55	A	656	LEU	0	0.000	-0.005	17.547	0.020	0.020	0.000	0.000	0.000	0.000
56	A	657	PHE	0	0.007	-0.005	20.839	0.012	0.012	0.000	0.000	0.000	0.000
57	A	658	HIS	0	0.066	0.052	22.848	0.016	0.016	0.000	0.000	0.000	0.000
58	A	659	LYN	0	0.011	0.009	24.637	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	660	ASP	-1	-0.825	-0.895	26.090	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	661	PHE	0	0.080	0.024	25.481	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	662	LYS	1	0.814	0.889	24.548	0.055	0.055	0.000	0.000	0.000	0.000
62	A	663	GLN	0	0.015	0.011	20.759	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	664	HIS	0	-0.017	-0.014	20.745	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	665	LEU	0	-0.008	-0.007	21.549	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	666	ALA	0	0.018	0.021	18.155	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	667	ALA	0	0.017	0.014	16.843	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	668	LEU	0	-0.022	-0.016	17.029	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	669	ASP	-1	-0.847	-0.885	16.996	-0.136	-0.136	0.000	0.000	0.000	0.000
69	A	670	SER	0	-0.024	-0.027	12.987	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	671	LEU	0	-0.027	-0.020	13.412	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	672	VAL	0	-0.001	-0.004	15.524	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	673	ARG	1	0.873	0.911	12.851	0.125	0.125	0.000	0.000	0.000	0.000
73	A	674	LEU	0	-0.037	0.001	10.230	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	675	ALA	0	-0.012	-0.014	12.763	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	676	ASP	-1	-0.906	-0.952	13.329	-0.208	-0.208	0.000	0.000	0.000	0.000
76	A	677	THR	0	-0.081	-0.056	8.427	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	678	SER	0	-0.048	-0.037	8.567	-0.222	-0.222	0.000	0.000	0.000	0.000
78	A	679	PRO	0	0.054	0.032	10.554	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	680	ARG	1	0.945	0.977	12.593	0.588	0.588	0.000	0.000	0.000	0.000
80	A	681	SER	0	0.059	0.039	11.094	0.013	0.013	0.000	0.000	0.000	0.000
81	A	682	LEU	0	-0.037	-0.014	13.578	0.055	0.055	0.000	0.000	0.000	0.000
82	A	683	LEU	0	0.000	0.006	16.674	0.041	0.041	0.000	0.000	0.000	0.000
83	A	684	SER	0	-0.042	-0.043	15.753	0.073	0.073	0.000	0.000	0.000	0.000
84	A	685	ASN	0	-0.001	0.000	15.554	0.067	0.067	0.000	0.000	0.000	0.000
85	A	686	SER	0	0.075	0.062	19.054	0.026	0.026	0.000	0.000	0.000	0.000
86	A	687	ASP	-1	-0.837	-0.898	21.642	-0.296	-0.296	0.000	0.000	0.000	0.000
87	A	688	LEU	0	-0.022	-0.010	20.268	0.029	0.029	0.000	0.000	0.000	0.000
88	A	689	LEU	0	0.042	0.020	17.349	0.024	0.024	0.000	0.000	0.000	0.000
89	A	690	LEU	0	0.040	0.026	21.624	0.024	0.024	0.000	0.000	0.000	0.000
90	A	691	LYS	1	0.892	0.960	25.117	0.230	0.230	0.000	0.000	0.000	0.000
91	A	692	TRP	0	0.001	0.008	22.988	0.019	0.019	0.000	0.000	0.000	0.000
92	A	693	CYS	0	-0.040	-0.032	23.663	0.016	0.016	0.000	0.000	0.000	0.000
93	A	694	THR	0	-0.060	-0.031	26.256	0.017	0.017	0.000	0.000	0.000	0.000
94	A	695	LEU	0	-0.005	0.000	26.697	0.013	0.013	0.000	0.000	0.000	0.000
95	A	696	ARG	1	0.843	0.911	24.765	0.160	0.160	0.000	0.000	0.000	0.000
96	A	697	PHE	0	-0.015	-0.010	29.291	0.007	0.007	0.000	0.000	0.000	0.000
97	A	698	PHE	0	-0.015	-0.018	32.313	0.009	0.009	0.000	0.000	0.000	0.000
98	A	699	GLU	-1	-0.849	-0.893	29.658	-0.109	-0.109	0.000	0.000	0.000	0.000
99	A	700	THR	0	-0.004	-0.006	33.610	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	701	ASN	0	0.010	0.003	30.591	0.005	0.005	0.000	0.000	0.000	0.000
101	A	702	PRO	0	0.013	-0.003	31.496	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	703	ALA	0	0.001	0.003	29.483	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	704	ALA	0	0.035	0.006	26.752	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	705	LEU	0	0.030	0.012	26.880	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	706	ILE	0	-0.001	-0.005	27.417	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	707	LYS	1	0.867	0.915	22.447	0.109	0.109	0.000	0.000	0.000	0.000
107	A	708	VAL	0	-0.003	0.012	23.761	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	709	LEU	0	-0.014	-0.008	25.374	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	710	GLU	-1	-0.782	-0.869	22.416	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	711	LEU	0	0.036	0.017	18.817	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	712	CYS	0	-0.062	-0.039	22.370	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	713	LYS	1	0.840	0.930	25.198	0.115	0.115	0.000	0.000	0.000	0.000
113	A	714	VAL	0	0.039	0.020	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	715	ILE	0	-0.011	-0.008	20.141	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	716	VAL	0	-0.022	-0.023	22.120	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	717	GLU	-1	-0.807	-0.899	24.376	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	718	LEU	0	0.012	0.016	17.910	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	719	ILE	0	-0.044	-0.039	21.896	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	720	ARG	1	0.744	0.829	24.039	0.145	0.145	0.000	0.000	0.000	0.000
120	A	721	ASP	-1	-0.819	-0.875	23.535	-0.152	-0.152	0.000	0.000	0.000	0.000
121	A	722	THR	0	-0.077	-0.039	19.948	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	723	GLU	-1	-0.949	-0.965	23.429	-0.156	-0.156	0.000	0.000	0.000	0.000
123	A	724	THR	0	-0.038	-0.009	22.586	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	725	PRO	0	-0.024	-0.021	25.170	0.011	0.011	0.000	0.000	0.000	0.000
125	A	726	MET	0	-0.020	0.011	27.002	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	727	SER	0	-0.026	-0.041	28.395	0.018	0.018	0.000	0.000	0.000	0.000
127	A	728	GLN	0	0.054	0.012	30.513	0.005	0.005	0.000	0.000	0.000	0.000
128	A	729	GLU	-1	-0.770	-0.864	31.132	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	730	GLU	-1	-0.766	-0.856	25.358	-0.244	-0.244	0.000	0.000	0.000	0.000
130	A	731	VAL	0	0.009	0.013	29.413	0.003	0.003	0.000	0.000	0.000	0.000
131	A	732	SER	0	-0.031	-0.041	32.102	0.008	0.008	0.000	0.000	0.000	0.000
132	A	733	ALA	0	-0.050	-0.025	29.986	0.005	0.005	0.000	0.000	0.000	0.000
133	A	734	PHE	0	0.030	0.013	28.375	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	735	VAL	0	0.027	0.011	31.034	0.008	0.008	0.000	0.000	0.000	0.000
135	A	736	PRO	0	0.012	-0.005	33.766	0.007	0.007	0.000	0.000	0.000	0.000
136	A	737	TYR	0	-0.031	-0.035	32.785	0.004	0.004	0.000	0.000	0.000	0.000
137	A	738	LEU	0	0.007	0.013	30.788	0.005	0.005	0.000	0.000	0.000	0.000
138	A	739	LEU	0	0.015	0.004	33.678	0.007	0.007	0.000	0.000	0.000	0.000
139	A	740	LEU	0	-0.014	0.023	36.263	0.007	0.007	0.000	0.000	0.000	0.000
140	A	741	LYS	1	0.806	0.918	33.002	0.096	0.096	0.000	0.000	0.000	0.000
141	A	742	THR	0	-0.002	-0.026	36.376	0.004	0.004	0.000	0.000	0.000	0.000
142	A	743	GLY	0	0.028	-0.001	38.968	0.005	0.005	0.000	0.000	0.000	0.000
143	A	744	GLU	-1	-0.880	-0.937	36.172	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	745	ALA	0	-0.013	-0.019	39.658	0.003	0.003	0.000	0.000	0.000	0.000
145	A	746	LYS	1	0.907	0.942	34.696	0.066	0.066	0.000	0.000	0.000	0.000
146	A	747	ASP	-1	-0.799	-0.891	38.916	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	748	ASN	0	0.047	0.021	35.649	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	749	MET	0	-0.009	0.030	31.782	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	750	ARG	1	0.813	0.896	35.067	0.054	0.054	0.000	0.000	0.000	0.000
150	A	751	THR	0	0.014	0.006	36.002	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	752	SER	0	-0.001	-0.014	31.367	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	753	VAL	0	-0.007	-0.010	32.303	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	754	ARG	1	0.878	0.946	33.815	0.070	0.070	0.000	0.000	0.000	0.000
154	A	755	ASP	-1	-0.818	-0.912	31.738	-0.099	-0.099	0.000	0.000	0.000	0.000
155	A	756	ILE	0	0.001	0.001	28.715	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	757	VAL	0	-0.023	-0.021	31.102	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	758	ASN	0	-0.027	-0.002	33.881	0.002	0.002	0.000	0.000	0.000	0.000
158	A	759	VAL	0	0.047	0.036	27.974	0.001	0.001	0.000	0.000	0.000	0.000
159	A	760	LEU	0	-0.005	-0.009	29.641	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	761	SER	0	-0.064	-0.040	31.960	0.002	0.002	0.000	0.000	0.000	0.000
161	A	762	ASP	-1	-0.881	-0.934	31.751	-0.108	-0.108	0.000	0.000	0.000	0.000
162	A	763	VAL	0	-0.031	0.001	28.458	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	764	VAL	0	-0.054	-0.028	31.567	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	765	GLY	0	0.071	0.042	34.260	0.005	0.005	0.000	0.000	0.000	0.000
165	A	766	PRO	0	0.028	-0.001	37.496	0.000	0.000	0.000	0.000	0.000	0.000
166	A	767	LEU	0	-0.021	0.004	40.748	0.001	0.001	0.000	0.000	0.000	0.000
167	A	768	LYS	1	0.894	0.937	37.686	0.112	0.112	0.000	0.000	0.000	0.000
168	A	769	MET	0	0.034	0.034	35.172	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	770	THR	0	0.006	-0.022	38.892	0.003	0.003	0.000	0.000	0.000	0.000
170	A	771	PRO	0	-0.014	-0.010	41.458	0.003	0.003	0.000	0.000	0.000	0.000
171	A	772	MET	0	0.009	0.018	35.796	0.001	0.001	0.000	0.000	0.000	0.000
172	A	773	LEU	0	-0.015	0.004	39.477	0.002	0.002	0.000	0.000	0.000	0.000
173	A	774	LEU	0	0.008	-0.004	42.389	0.004	0.004	0.000	0.000	0.000	0.000
174	A	775	ASP	-1	-0.849	-0.911	43.129	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	776	ALA	0	0.020	0.008	41.607	0.002	0.002	0.000	0.000	0.000	0.000
176	A	777	LEU	0	-0.013	0.002	43.644	0.003	0.003	0.000	0.000	0.000	0.000
177	A	778	LYS	1	0.833	0.907	46.396	0.075	0.075	0.000	0.000	0.000	0.000
178	A	779	SER	0	-0.050	-0.026	43.501	0.003	0.003	0.000	0.000	0.000	0.000
179	A	780	LYS	1	0.934	0.952	46.145	0.061	0.061	0.000	0.000	0.000	0.000
180	A	781	ASN	0	-0.023	-0.007	42.971	0.005	0.005	0.000	0.000	0.000	0.000
181	A	782	ALA	0	0.062	0.020	46.084	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	783	ARG	1	0.960	1.002	43.607	0.053	0.053	0.000	0.000	0.000	0.000
183	A	784	GLN	0	0.093	0.069	40.734	0.001	0.001	0.000	0.000	0.000	0.000
184	A	785	ARG	1	0.768	0.868	43.312	0.052	0.052	0.000	0.000	0.000	0.000
185	A	786	SER	0	0.005	-0.004	45.755	0.001	0.001	0.000	0.000	0.000	0.000
186	A	787	GLU	-1	-0.852	-0.919	41.275	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	788	CYS	0	-0.047	-0.021	41.921	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	789	LEU	0	-0.001	-0.002	43.222	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	790	LEU	0	0.045	0.020	44.078	0.000	0.000	0.000	0.000	0.000	0.000
190	A	791	VAL	0	-0.057	-0.017	39.435	0.000	0.000	0.000	0.000	0.000	0.000
191	A	792	ILE	0	0.014	0.005	42.306	0.000	0.000	0.000	0.000	0.000	0.000
192	A	793	GLU	-1	-0.850	-0.927	44.967	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	794	TYR	0	-0.004	0.010	38.201	0.004	0.004	0.000	0.000	0.000	0.000
194	A	795	TYR	0	0.008	-0.022	37.967	0.001	0.001	0.000	0.000	0.000	0.000
195	A	796	ILE	0	0.000	-0.006	43.865	0.001	0.001	0.000	0.000	0.000	0.000
196	A	797	THR	0	-0.072	-0.050	46.577	0.003	0.003	0.000	0.000	0.000	0.000
197	A	798	ASN	0	-0.080	-0.049	43.582	0.003	0.003	0.000	0.000	0.000	0.000
198	A	799	ALA	0	-0.015	0.008	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	800	GLY	0	0.033	0.028	46.082	0.001	0.001	0.000	0.000	0.000	0.000
200	A	801	ILE	0	-0.002	-0.021	48.334	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	802	SER	0	-0.027	-0.009	50.561	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	803	PRO	0	0.029	0.008	45.619	0.000	0.000	0.000	0.000	0.000	0.000
203	A	804	LEU	0	0.010	0.004	44.200	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	805	LYS	1	0.830	0.913	47.904	0.053	0.053	0.000	0.000	0.000	0.000
205	A	806	SER	0	-0.007	0.001	47.762	0.002	0.002	0.000	0.000	0.000	0.000
206	A	807	LEU	0	-0.017	-0.011	44.777	0.000	0.000	0.000	0.000	0.000	0.000
207	A	808	SER	0	-0.006	0.004	49.216	0.001	0.001	0.000	0.000	0.000	0.000
208	A	809	VAL	0	0.036	0.029	48.514	0.001	0.001	0.000	0.000	0.000	0.000
209	A	810	GLU	-1	-0.717	-0.845	51.114	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	811	LYS	1	0.844	0.917	54.481	0.047	0.047	0.000	0.000	0.000	0.000
211	A	812	THR	0	-0.042	-0.023	49.940	0.001	0.001	0.000	0.000	0.000	0.000
212	A	813	VAL	0	0.010	0.001	50.203	0.000	0.000	0.000	0.000	0.000	0.000
213	A	814	ALA	0	0.020	0.008	52.834	0.001	0.001	0.000	0.000	0.000	0.000
214	A	815	PRO	0	-0.009	-0.003	55.336	0.002	0.002	0.000	0.000	0.000	0.000
215	A	816	PHE	0	-0.030	-0.006	51.295	0.001	0.001	0.000	0.000	0.000	0.000
216	A	817	VAL	0	0.000	-0.006	54.810	0.000	0.000	0.000	0.000	0.000	0.000
217	A	818	GLY	0	0.042	0.024	57.360	0.001	0.001	0.000	0.000	0.000	0.000
218	A	819	ASP	-1	-0.802	-0.867	52.792	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	820	LYS	1	0.987	0.994	55.208	0.041	0.041	0.000	0.000	0.000	0.000
220	A	821	ASP	-1	-0.857	-0.926	50.867	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	822	VAL	0	0.031	0.005	53.914	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	823	ASN	0	-0.026	-0.028	49.536	0.001	0.001	0.000	0.000	0.000	0.000
223	A	824	VAL	0	-0.031	-0.011	49.262	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	825	ARG	1	0.869	0.941	51.420	0.037	0.037	0.000	0.000	0.000	0.000
225	A	826	ASN	0	0.008	0.013	52.098	0.001	0.001	0.000	0.000	0.000	0.000
226	A	827	ALA	0	0.060	0.029	49.013	0.000	0.000	0.000	0.000	0.000	0.000
227	A	828	ALA	0	0.004	0.009	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	829	ILE	0	-0.007	-0.014	53.025	0.000	0.000	0.000	0.000	0.000	0.000
229	A	830	ASN	0	-0.010	-0.009	51.346	0.003	0.003	0.000	0.000	0.000	0.000
230	A	831	VAL	0	0.015	0.018	48.915	0.000	0.000	0.000	0.000	0.000	0.000
231	A	832	LEU	0	-0.003	0.005	51.672	0.000	0.000	0.000	0.000	0.000	0.000
232	A	833	VAL	0	0.028	0.006	55.162	0.001	0.001	0.000	0.000	0.000	0.000
233	A	834	ALA	0	0.002	0.004	50.785	0.001	0.001	0.000	0.000	0.000	0.000
234	A	835	CYS	0	-0.077	-0.046	52.575	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	836	PHE	0	0.008	-0.003	54.033	0.000	0.000	0.000	0.000	0.000	0.000
236	A	837	LYS	1	0.957	0.983	51.681	0.046	0.046	0.000	0.000	0.000	0.000
237	A	838	PHE	0	-0.004	0.001	50.186	0.000	0.000	0.000	0.000	0.000	0.000
238	A	839	GLH	0	-0.108	-0.081	55.346	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	840	GLY	0	0.059	0.039	58.123	0.001	0.001	0.000	0.000	0.000	0.000
240	A	841	ASP	-1	-0.813	-0.931	60.574	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	842	GLN	0	0.009	0.006	59.924	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	843	MET	0	-0.022	0.017	57.266	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	844	TRP	0	0.015	-0.013	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	845	LYS	1	0.884	0.946	61.198	0.041	0.041	0.000	0.000	0.000	0.000
245	A	846	ALA	0	-0.031	0.001	56.909	0.000	0.000	0.000	0.000	0.000	0.000
246	A	847	ALA	0	0.036	0.011	58.042	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	848	GLY	0	-0.025	-0.010	59.005	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	849	ARG	1	0.923	0.953	62.492	0.035	0.035	0.000	0.000	0.000	0.000
249	A	850	MET	0	0.033	0.030	60.667	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	851	ALA	0	0.020	0.019	63.391	0.001	0.001	0.000	0.000	0.000	0.000
251	A	852	ASP	-1	-0.802	-0.901	65.399	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	853	LYS	1	0.852	0.906	66.380	0.028	0.028	0.000	0.000	0.000	0.000
253	A	854	ASP	-1	-0.853	-0.930	61.561	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	855	LYS	1	0.822	0.903	62.375	0.032	0.032	0.000	0.000	0.000	0.000
255	A	856	SER	0	0.040	0.013	63.747	0.000	0.000	0.000	0.000	0.000	0.000
256	A	857	LEU	0	-0.045	-0.010	61.112	0.000	0.000	0.000	0.000	0.000	0.000
257	A	858	VAL	0	-0.001	0.002	58.645	0.000	0.000	0.000	0.000	0.000	0.000
258	A	859	GLU	-1	-0.824	-0.906	60.828	-0.031	-0.031	0.000	0.000	0.000	0.000
259	A	860	GLU	-1	-0.755	-0.831	63.830	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	861	ARG	1	0.824	0.903	55.132	0.039	0.039	0.000	0.000	0.000	0.000
261	A	862	ILE	0	0.023	0.017	59.752	0.000	0.000	0.000	0.000	0.000	0.000
262	A	863	LYS	1	0.850	0.904	60.999	0.027	0.027	0.000	0.000	0.000	0.000
263	A	864	ARG	1	0.814	0.874	61.379	0.029	0.029	0.000	0.000	0.000	0.000
264	A	865	THR	0	-0.052	-0.036	56.520	0.000	0.000	0.000	0.000	0.000	0.000
265	A	866	GLY	0	-0.002	0.018	59.077	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	867	VAL	0	-0.052	-0.013	61.727	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:602:ALA)