FMO DATABASE

FMODB ID: 1716Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3552627.719283
FMO2-HF: Nuclear repulsion	3447177.657402
FMO2-HF: Total energy	-105450.061882
FMO2-MP2: Total energy	-105756.338474

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.
1.235	3.145	-0.013	-1.035	-0.862	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 : 0.048 / q_NPA : 0.026

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	0.022	0.017	3.889	-0.177	1.733	-0.013	-1.035	-0.862	0.004
4	A	605	LEU	0	-0.023	-0.021	6.641	0.246	0.246	0.000	0.000	0.000	0.000
5	A	606	LEU	0	-0.047	-0.023	8.924	0.175	0.175	0.000	0.000	0.000	0.000
6	A	607	SER	0	0.008	-0.014	10.787	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	608	ASP	-1	-0.892	-0.951	10.669	-0.772	-0.772	0.000	0.000	0.000	0.000
8	A	609	ASN	0	0.013	0.004	12.429	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	610	GLU	-1	-0.823	-0.896	15.070	-0.316	-0.316	0.000	0.000	0.000	0.000
10	A	611	ASP	-1	-0.845	-0.928	18.184	-0.465	-0.465	0.000	0.000	0.000	0.000
11	A	612	LYS	1	0.877	0.956	20.097	0.358	0.358	0.000	0.000	0.000	0.000
12	A	613	LYS	1	0.857	0.898	21.760	0.353	0.353	0.000	0.000	0.000	0.000
13	A	614	GLN	0	-0.040	-0.045	23.161	0.031	0.031	0.000	0.000	0.000	0.000
14	A	615	ARG	1	0.870	0.908	19.581	0.415	0.415	0.000	0.000	0.000	0.000
15	A	616	ILE	0	0.003	0.004	25.824	0.023	0.023	0.000	0.000	0.000	0.000
16	A	617	LYS	1	0.904	0.954	27.735	0.242	0.242	0.000	0.000	0.000	0.000
17	A	618	GLU	-1	-0.877	-0.914	27.027	-0.233	-0.233	0.000	0.000	0.000	0.000
18	A	619	GLU	-1	-0.877	-0.936	30.082	-0.160	-0.160	0.000	0.000	0.000	0.000
19	A	620	LYS	1	0.806	0.883	31.987	0.169	0.169	0.000	0.000	0.000	0.000
20	A	621	GLN	0	-0.068	-0.035	31.895	0.004	0.004	0.000	0.000	0.000	0.000
21	A	622	LEU	0	-0.059	-0.027	35.002	0.006	0.006	0.000	0.000	0.000	0.000
22	A	623	LYS	1	0.938	0.970	31.185	0.180	0.180	0.000	0.000	0.000	0.000
23	A	624	LEU	0	0.005	0.021	27.692	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	625	VAL	0	-0.017	0.003	31.917	0.010	0.010	0.000	0.000	0.000	0.000
25	A	626	LYS	1	0.955	0.971	32.570	0.124	0.124	0.000	0.000	0.000	0.000
26	A	627	TRP	0	-0.043	-0.034	28.624	0.001	0.001	0.000	0.000	0.000	0.000
27	A	628	ASN	0	0.016	-0.008	33.435	0.000	0.000	0.000	0.000	0.000	0.000
28	A	629	PHE	0	-0.014	0.016	32.149	0.008	0.008	0.000	0.000	0.000	0.000
29	A	630	GLN	0	0.020	0.004	37.855	0.001	0.001	0.000	0.000	0.000	0.000
30	A	631	ALA	0	0.010	-0.004	37.380	0.002	0.002	0.000	0.000	0.000	0.000
31	A	632	PRO	0	0.004	0.010	32.580	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	633	THR	0	0.033	0.036	34.358	0.003	0.003	0.000	0.000	0.000	0.000
33	A	634	ASP	-1	-0.857	-0.943	33.013	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	635	GLU	-1	-0.888	-0.947	32.106	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	636	HIS	1	0.833	0.909	31.648	0.124	0.124	0.000	0.000	0.000	0.000
36	A	637	ILE	0	0.024	0.011	27.653	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	638	SER	0	0.075	0.043	27.273	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	639	GLN	0	0.001	0.006	27.042	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	640	LEU	0	-0.046	-0.027	23.875	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	641	GLN	0	0.012	0.005	22.893	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	642	THR	0	0.010	0.013	22.081	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	643	LEU	0	-0.050	-0.029	21.805	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	644	LEU	0	0.004	-0.022	18.193	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	645	GLY	0	0.014	0.005	17.640	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	646	ASN	0	-0.046	-0.012	16.967	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	647	GLN	0	-0.038	0.009	14.942	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	648	ALA	0	0.026	0.021	13.174	-0.132	-0.132	0.000	0.000	0.000	0.000
48	A	649	LYS	1	0.938	0.984	6.431	1.688	1.688	0.000	0.000	0.000	0.000
49	A	650	VAL	0	0.071	0.025	12.219	0.084	0.084	0.000	0.000	0.000	0.000
50	A	651	SER	0	-0.003	0.016	11.672	0.023	0.023	0.000	0.000	0.000	0.000
51	A	652	LEU	0	0.058	0.033	13.195	0.049	0.049	0.000	0.000	0.000	0.000
52	A	653	MET	0	-0.017	0.002	14.895	0.048	0.048	0.000	0.000	0.000	0.000
53	A	654	SER	0	-0.040	-0.044	17.448	0.043	0.043	0.000	0.000	0.000	0.000
54	A	655	GLN	0	-0.023	-0.007	15.950	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	656	LEU	0	-0.021	-0.012	17.803	0.023	0.023	0.000	0.000	0.000	0.000
56	A	657	PHE	0	-0.024	-0.024	20.816	0.015	0.015	0.000	0.000	0.000	0.000
57	A	658	HIS	0	0.048	0.028	22.105	0.017	0.017	0.000	0.000	0.000	0.000
58	A	659	LYN	0	-0.007	0.014	24.788	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	660	ASP	-1	-0.832	-0.906	25.775	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	661	PHE	0	0.082	0.034	25.799	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	662	LYS	1	0.960	0.963	25.268	0.049	0.049	0.000	0.000	0.000	0.000
62	A	663	GLN	0	-0.112	-0.040	20.772	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	664	HIS	0	0.037	-0.012	20.822	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	665	LEU	0	-0.042	-0.009	21.539	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	666	ALA	0	0.010	0.016	18.132	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	667	ALA	0	0.033	0.013	16.927	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	668	LEU	0	-0.032	-0.033	17.162	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	669	ASP	-1	-0.830	-0.867	16.556	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	670	SER	0	0.002	0.002	12.970	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	671	LEU	0	-0.049	-0.030	13.645	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	672	VAL	0	0.004	-0.009	15.819	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	673	ARG	1	0.865	0.902	13.409	0.080	0.080	0.000	0.000	0.000	0.000
73	A	674	LEU	0	-0.054	-0.012	10.234	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	675	ALA	0	0.015	0.006	12.981	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	676	ASP	-1	-0.939	-0.947	13.875	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	677	THR	0	-0.063	-0.042	8.802	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	678	SER	0	-0.040	-0.044	8.812	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	679	PRO	0	0.069	0.039	10.817	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	680	ARG	1	0.998	0.985	13.040	0.489	0.489	0.000	0.000	0.000	0.000
80	A	681	SER	0	0.028	0.033	11.092	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	682	LEU	0	-0.025	-0.007	13.554	0.040	0.040	0.000	0.000	0.000	0.000
82	A	683	LEU	0	0.022	0.011	16.647	0.030	0.030	0.000	0.000	0.000	0.000
83	A	684	SER	0	-0.029	-0.016	15.469	0.042	0.042	0.000	0.000	0.000	0.000
84	A	685	ASN	0	-0.055	-0.040	15.278	0.073	0.073	0.000	0.000	0.000	0.000
85	A	686	SER	0	0.082	0.052	18.944	0.028	0.028	0.000	0.000	0.000	0.000
86	A	687	ASP	-1	-0.836	-0.898	21.547	-0.296	-0.296	0.000	0.000	0.000	0.000
87	A	688	LEU	0	-0.036	-0.017	20.015	0.029	0.029	0.000	0.000	0.000	0.000
88	A	689	LEU	0	0.030	0.013	17.476	0.022	0.022	0.000	0.000	0.000	0.000
89	A	690	LEU	0	0.036	0.021	21.806	0.026	0.026	0.000	0.000	0.000	0.000
90	A	691	LYS	1	0.953	0.985	25.301	0.232	0.232	0.000	0.000	0.000	0.000
91	A	692	TRP	0	0.011	0.013	23.076	0.020	0.020	0.000	0.000	0.000	0.000
92	A	693	CYS	0	-0.014	-0.006	23.789	0.018	0.018	0.000	0.000	0.000	0.000
93	A	694	THR	0	-0.066	-0.039	26.386	0.017	0.017	0.000	0.000	0.000	0.000
94	A	695	LEU	0	-0.026	-0.018	26.792	0.013	0.013	0.000	0.000	0.000	0.000
95	A	696	ARG	1	0.847	0.918	25.578	0.160	0.160	0.000	0.000	0.000	0.000
96	A	697	PHE	0	-0.039	-0.015	29.436	0.009	0.009	0.000	0.000	0.000	0.000
97	A	698	PHE	0	-0.019	-0.025	32.501	0.009	0.009	0.000	0.000	0.000	0.000
98	A	699	GLU	-1	-0.858	-0.888	30.023	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	700	THR	0	-0.023	-0.031	33.951	0.002	0.002	0.000	0.000	0.000	0.000
100	A	701	ASN	0	0.035	0.013	29.506	0.008	0.008	0.000	0.000	0.000	0.000
101	A	702	PRO	0	0.017	0.005	31.850	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	703	ALA	0	0.021	0.019	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	704	ALA	0	0.032	0.007	27.068	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	705	LEU	0	0.006	0.008	27.429	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	706	ILE	0	0.019	-0.003	27.945	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	707	LYS	1	0.959	0.984	23.237	0.079	0.079	0.000	0.000	0.000	0.000
107	A	708	VAL	0	0.006	0.008	24.215	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	709	LEU	0	-0.024	-0.017	25.618	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	710	GLU	-1	-0.871	-0.928	22.701	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	711	LEU	0	0.029	0.008	19.276	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	712	CYS	0	-0.074	-0.042	22.772	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	713	LYS	1	0.901	0.950	25.471	0.096	0.096	0.000	0.000	0.000	0.000
113	A	714	VAL	0	0.068	0.047	19.430	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	715	ILE	0	-0.010	-0.006	20.420	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	716	VAL	0	-0.036	-0.032	22.374	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	717	GLU	-1	-0.854	-0.933	24.434	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	718	LEU	0	0.036	0.037	18.083	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	719	ILE	0	-0.038	-0.023	22.269	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	720	ARG	1	0.873	0.923	24.434	0.125	0.125	0.000	0.000	0.000	0.000
120	A	721	ASP	-1	-0.860	-0.922	23.690	-0.134	-0.134	0.000	0.000	0.000	0.000
121	A	722	THR	0	-0.118	-0.054	20.618	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	723	GLU	-1	-0.930	-0.954	23.957	-0.135	-0.135	0.000	0.000	0.000	0.000
123	A	724	THR	0	-0.079	-0.043	23.109	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	725	PRO	0	-0.025	-0.020	25.490	0.011	0.011	0.000	0.000	0.000	0.000
125	A	726	MET	0	-0.002	0.010	27.059	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	727	SER	0	-0.053	-0.031	28.892	0.018	0.018	0.000	0.000	0.000	0.000
127	A	728	GLN	0	0.004	-0.018	31.003	0.009	0.009	0.000	0.000	0.000	0.000
128	A	729	GLU	-1	-0.808	-0.907	31.115	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	730	GLU	-1	-0.831	-0.916	26.122	-0.235	-0.235	0.000	0.000	0.000	0.000
130	A	731	VAL	0	-0.003	0.001	29.806	0.003	0.003	0.000	0.000	0.000	0.000
131	A	732	SER	0	-0.007	-0.012	32.340	0.009	0.009	0.000	0.000	0.000	0.000
132	A	733	ALA	0	-0.061	-0.023	30.349	0.004	0.004	0.000	0.000	0.000	0.000
133	A	734	PHE	0	0.052	0.020	28.786	0.000	0.000	0.000	0.000	0.000	0.000
134	A	735	VAL	0	0.035	0.004	31.313	0.008	0.008	0.000	0.000	0.000	0.000
135	A	736	PRO	0	0.021	0.006	34.161	0.007	0.007	0.000	0.000	0.000	0.000
136	A	737	TYR	0	-0.043	-0.030	32.991	0.005	0.005	0.000	0.000	0.000	0.000
137	A	738	LEU	0	0.002	0.009	31.197	0.005	0.005	0.000	0.000	0.000	0.000
138	A	739	LEU	0	0.011	-0.004	33.966	0.008	0.008	0.000	0.000	0.000	0.000
139	A	740	LEU	0	0.005	0.034	36.534	0.007	0.007	0.000	0.000	0.000	0.000
140	A	741	LYS	1	0.823	0.936	33.418	0.095	0.095	0.000	0.000	0.000	0.000
141	A	742	THR	0	0.011	-0.019	36.788	0.005	0.005	0.000	0.000	0.000	0.000
142	A	743	GLY	0	-0.004	-0.012	39.235	0.005	0.005	0.000	0.000	0.000	0.000
143	A	744	GLU	-1	-0.877	-0.936	36.270	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	745	ALA	0	0.001	-0.011	39.762	0.003	0.003	0.000	0.000	0.000	0.000
145	A	746	LYS	1	0.933	0.965	36.082	0.056	0.056	0.000	0.000	0.000	0.000
146	A	747	ASP	-1	-0.837	-0.934	39.604	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	748	ASN	0	0.065	0.025	36.127	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	749	MET	0	-0.073	-0.030	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	750	ARG	1	0.862	0.933	35.610	0.047	0.047	0.000	0.000	0.000	0.000
150	A	751	THR	0	0.045	0.023	35.876	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	752	SER	0	0.001	0.013	31.771	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	753	VAL	0	-0.015	-0.010	32.484	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	754	ARG	1	0.901	0.967	34.252	0.062	0.062	0.000	0.000	0.000	0.000
154	A	755	ASP	-1	-0.886	-0.947	32.227	-0.076	-0.076	0.000	0.000	0.000	0.000
155	A	756	ILE	0	-0.035	-0.021	28.806	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	757	VAL	0	-0.023	-0.017	31.432	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	758	ASN	0	0.025	0.002	34.532	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	759	VAL	0	0.037	0.034	28.250	0.001	0.001	0.000	0.000	0.000	0.000
159	A	760	LEU	0	0.030	0.003	29.746	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	761	SER	0	-0.056	-0.014	32.297	0.002	0.002	0.000	0.000	0.000	0.000
161	A	762	ASP	-1	-0.915	-0.940	32.671	-0.091	-0.091	0.000	0.000	0.000	0.000
162	A	763	VAL	0	-0.037	0.000	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	764	VAL	0	-0.078	-0.046	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	765	GLY	0	0.057	0.033	34.609	0.004	0.004	0.000	0.000	0.000	0.000
165	A	766	PRO	0	0.043	0.000	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	767	LEU	0	-0.032	0.007	41.085	0.001	0.001	0.000	0.000	0.000	0.000
167	A	768	LYS	1	0.969	0.971	37.598	0.110	0.110	0.000	0.000	0.000	0.000
168	A	769	MET	0	0.035	0.032	35.731	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	770	THR	0	-0.008	-0.025	39.343	0.002	0.002	0.000	0.000	0.000	0.000
170	A	771	PRO	0	0.017	0.009	41.910	0.003	0.003	0.000	0.000	0.000	0.000
171	A	772	MET	0	0.003	0.017	36.213	0.000	0.000	0.000	0.000	0.000	0.000
172	A	773	LEU	0	0.007	0.013	40.075	0.002	0.002	0.000	0.000	0.000	0.000
173	A	774	LEU	0	-0.024	-0.027	42.679	0.004	0.004	0.000	0.000	0.000	0.000
174	A	775	ASP	-1	-0.910	-0.954	43.254	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	776	ALA	0	0.001	-0.003	42.054	0.002	0.002	0.000	0.000	0.000	0.000
176	A	777	LEU	0	-0.018	0.000	44.016	0.003	0.003	0.000	0.000	0.000	0.000
177	A	778	LYS	1	0.870	0.940	47.174	0.071	0.071	0.000	0.000	0.000	0.000
178	A	779	SER	0	0.002	0.020	44.336	0.002	0.002	0.000	0.000	0.000	0.000
179	A	780	LYS	1	0.966	0.973	46.777	0.059	0.059	0.000	0.000	0.000	0.000
180	A	781	ASN	0	-0.008	0.000	43.410	0.004	0.004	0.000	0.000	0.000	0.000
181	A	782	ALA	0	0.059	0.030	46.650	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	783	ARG	1	0.933	0.976	43.751	0.049	0.049	0.000	0.000	0.000	0.000
183	A	784	GLN	0	0.077	0.048	41.547	0.000	0.000	0.000	0.000	0.000	0.000
184	A	785	ARG	1	0.770	0.870	43.796	0.050	0.050	0.000	0.000	0.000	0.000
185	A	786	SER	0	-0.028	-0.019	46.918	0.000	0.000	0.000	0.000	0.000	0.000
186	A	787	GLU	-1	-0.911	-0.969	41.510	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	788	CYS	0	-0.043	-0.013	42.191	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	789	LEU	0	0.007	0.002	43.688	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	790	LEU	0	0.034	0.019	44.365	0.001	0.001	0.000	0.000	0.000	0.000
190	A	791	VAL	0	-0.022	0.003	39.916	0.001	0.001	0.000	0.000	0.000	0.000
191	A	792	ILE	0	-0.003	-0.006	42.843	0.000	0.000	0.000	0.000	0.000	0.000
192	A	793	GLU	-1	-0.911	-0.970	45.496	-0.045	-0.045	0.000	0.000	0.000	0.000
193	A	794	TYR	0	-0.014	-0.010	39.215	0.001	0.001	0.000	0.000	0.000	0.000
194	A	795	TYR	0	0.001	-0.031	38.405	0.000	0.000	0.000	0.000	0.000	0.000
195	A	796	ILE	0	-0.023	-0.003	44.347	0.001	0.001	0.000	0.000	0.000	0.000
196	A	797	THR	0	-0.027	-0.019	47.412	0.003	0.003	0.000	0.000	0.000	0.000
197	A	798	ASN	0	-0.095	-0.060	43.926	0.004	0.004	0.000	0.000	0.000	0.000
198	A	799	ALA	0	-0.007	0.013	44.149	0.000	0.000	0.000	0.000	0.000	0.000
199	A	800	GLY	0	0.026	0.030	46.265	0.001	0.001	0.000	0.000	0.000	0.000
200	A	801	ILE	0	0.015	-0.016	48.605	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	802	SER	0	-0.084	-0.044	50.778	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	803	PRO	0	0.080	0.034	46.176	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	804	LEU	0	-0.004	-0.005	44.840	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	805	LYS	1	0.938	0.976	48.366	0.048	0.048	0.000	0.000	0.000	0.000
205	A	806	SER	0	-0.017	-0.002	48.316	0.001	0.001	0.000	0.000	0.000	0.000
206	A	807	LEU	0	-0.025	-0.016	45.208	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	808	SER	0	-0.010	0.012	49.732	0.001	0.001	0.000	0.000	0.000	0.000
208	A	809	VAL	0	0.043	0.049	48.790	0.000	0.000	0.000	0.000	0.000	0.000
209	A	810	GLU	-1	-0.778	-0.865	51.505	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	811	LYS	1	0.964	0.982	54.987	0.045	0.045	0.000	0.000	0.000	0.000
211	A	812	THR	0	-0.065	-0.057	50.450	0.001	0.001	0.000	0.000	0.000	0.000
212	A	813	VAL	0	0.003	-0.004	50.563	0.000	0.000	0.000	0.000	0.000	0.000
213	A	814	ALA	0	0.021	0.012	53.265	0.001	0.001	0.000	0.000	0.000	0.000
214	A	815	PRO	0	-0.010	-0.002	55.716	0.002	0.002	0.000	0.000	0.000	0.000
215	A	816	PHE	0	-0.046	-0.018	51.825	0.001	0.001	0.000	0.000	0.000	0.000
216	A	817	VAL	0	-0.016	-0.013	55.341	0.000	0.000	0.000	0.000	0.000	0.000
217	A	818	GLY	0	0.067	0.039	57.803	0.001	0.001	0.000	0.000	0.000	0.000
218	A	819	ASP	-1	-0.809	-0.889	53.544	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	820	LYS	1	0.993	0.984	55.133	0.040	0.040	0.000	0.000	0.000	0.000
220	A	821	ASP	-1	-0.871	-0.947	51.668	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	822	VAL	0	0.024	0.001	54.094	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	823	ASN	0	0.009	0.003	49.702	0.001	0.001	0.000	0.000	0.000	0.000
223	A	824	VAL	0	-0.056	-0.019	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	825	ARG	1	0.856	0.946	51.751	0.035	0.035	0.000	0.000	0.000	0.000
225	A	826	ASN	0	0.029	0.013	52.808	0.002	0.002	0.000	0.000	0.000	0.000
226	A	827	ALA	0	0.037	0.027	49.218	0.000	0.000	0.000	0.000	0.000	0.000
227	A	828	ALA	0	0.006	0.008	51.290	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	829	ILE	0	-0.009	-0.018	53.256	0.000	0.000	0.000	0.000	0.000	0.000
229	A	830	ASN	0	0.054	0.018	52.029	0.002	0.002	0.000	0.000	0.000	0.000
230	A	831	VAL	0	0.018	0.034	49.274	0.000	0.000	0.000	0.000	0.000	0.000
231	A	832	LEU	0	-0.012	-0.014	52.055	0.000	0.000	0.000	0.000	0.000	0.000
232	A	833	VAL	0	0.049	0.016	55.553	0.001	0.001	0.000	0.000	0.000	0.000
233	A	834	ALA	0	0.017	0.021	51.270	0.001	0.001	0.000	0.000	0.000	0.000
234	A	835	CYS	0	-0.059	-0.032	52.961	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	836	PHE	0	-0.003	0.005	54.579	0.000	0.000	0.000	0.000	0.000	0.000
236	A	837	LYS	1	0.961	0.985	53.169	0.038	0.038	0.000	0.000	0.000	0.000
237	A	838	PHE	0	-0.034	-0.009	50.738	0.001	0.001	0.000	0.000	0.000	0.000
238	A	839	GLH	0	-0.115	-0.102	55.777	0.000	0.000	0.000	0.000	0.000	0.000
239	A	840	GLY	0	0.065	0.031	58.274	0.001	0.001	0.000	0.000	0.000	0.000
240	A	841	ASP	-1	-0.859	-0.955	60.921	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	842	GLN	0	-0.054	-0.033	59.927	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	843	MET	0	-0.051	0.011	57.742	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	844	TRP	0	0.059	0.004	59.441	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	845	LYS	1	0.917	0.970	62.519	0.038	0.038	0.000	0.000	0.000	0.000
245	A	846	ALA	0	-0.024	-0.010	57.360	0.000	0.000	0.000	0.000	0.000	0.000
246	A	847	ALA	0	0.010	0.000	58.505	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	848	GLY	0	-0.065	-0.020	59.513	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	849	ARG	1	0.918	0.954	62.695	0.034	0.034	0.000	0.000	0.000	0.000
249	A	850	MET	0	0.041	0.021	61.051	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	851	ALA	0	0.036	0.020	64.111	0.001	0.001	0.000	0.000	0.000	0.000
251	A	852	ASP	-1	-0.851	-0.937	65.787	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	853	LYS	1	0.909	0.942	66.798	0.025	0.025	0.000	0.000	0.000	0.000
253	A	854	ASP	-1	-0.884	-0.932	61.921	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	855	LYS	1	0.916	0.957	62.934	0.030	0.030	0.000	0.000	0.000	0.000
255	A	856	SER	0	0.049	0.017	64.576	0.000	0.000	0.000	0.000	0.000	0.000
256	A	857	LEU	0	-0.061	-0.015	61.715	0.001	0.001	0.000	0.000	0.000	0.000
257	A	858	VAL	0	0.012	0.005	59.176	0.000	0.000	0.000	0.000	0.000	0.000
258	A	859	GLU	-1	-0.886	-0.960	61.430	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	860	GLU	-1	-0.848	-0.901	64.236	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	861	ARG	1	0.816	0.904	55.839	0.034	0.034	0.000	0.000	0.000	0.000
261	A	862	ILE	0	0.014	0.018	60.174	0.000	0.000	0.000	0.000	0.000	0.000
262	A	863	LYS	1	0.941	0.972	61.455	0.023	0.023	0.000	0.000	0.000	0.000
263	A	864	ARG	1	0.843	0.892	61.830	0.026	0.026	0.000	0.000	0.000	0.000
264	A	865	THR	0	-0.059	-0.042	56.984	0.000	0.000	0.000	0.000	0.000	0.000
265	A	866	GLY	0	0.010	0.020	59.418	0.000	0.000	0.000	0.000	0.000	0.000
266	A	867	VAL	0	-0.076	-0.018	61.841	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)