FMO DATABASE

FMODB ID: G63Y1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3553778.821841
FMO2-HF: Nuclear repulsion	3448326.778866
FMO2-HF: Total energy	-105452.042975
FMO2-MP2: Total energy	-105758.155827

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.
0.944	2.893	-0.014	-1.052	-0.883	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 : 0.045 / q_NPA : 0.022

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	0.024	0.017	3.889	-0.451	1.498	-0.014	-1.052	-0.883	0.004
4	A	605	LEU	0	-0.009	-0.011	6.658	0.282	0.282	0.000	0.000	0.000	0.000
5	A	606	LEU	0	-0.047	-0.022	8.964	0.190	0.190	0.000	0.000	0.000	0.000
6	A	607	SER	0	0.013	-0.006	10.778	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	608	ASP	-1	-0.817	-0.920	10.945	-0.732	-0.732	0.000	0.000	0.000	0.000
8	A	609	ASN	0	-0.018	-0.009	12.537	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	610	GLU	-1	-0.821	-0.902	15.185	-0.319	-0.319	0.000	0.000	0.000	0.000
10	A	611	ASP	-1	-0.837	-0.910	18.185	-0.452	-0.452	0.000	0.000	0.000	0.000
11	A	612	LYS	1	0.856	0.926	20.223	0.349	0.349	0.000	0.000	0.000	0.000
12	A	613	LYS	1	0.880	0.914	22.343	0.343	0.343	0.000	0.000	0.000	0.000
13	A	614	GLN	0	0.008	0.009	23.166	0.034	0.034	0.000	0.000	0.000	0.000
14	A	615	ARG	1	0.865	0.907	19.339	0.421	0.421	0.000	0.000	0.000	0.000
15	A	616	ILE	0	-0.003	-0.003	25.949	0.024	0.024	0.000	0.000	0.000	0.000
16	A	617	LYS	1	0.887	0.943	27.082	0.236	0.236	0.000	0.000	0.000	0.000
17	A	618	GLU	-1	-0.816	-0.901	26.776	-0.208	-0.208	0.000	0.000	0.000	0.000
18	A	619	GLU	-1	-0.813	-0.891	30.211	-0.153	-0.153	0.000	0.000	0.000	0.000
19	A	620	LYS	1	0.791	0.865	32.111	0.168	0.168	0.000	0.000	0.000	0.000
20	A	621	GLN	0	-0.050	-0.025	31.999	0.004	0.004	0.000	0.000	0.000	0.000
21	A	622	LEU	0	-0.042	-0.014	35.059	0.006	0.006	0.000	0.000	0.000	0.000
22	A	623	LYS	1	0.837	0.911	29.996	0.180	0.180	0.000	0.000	0.000	0.000
23	A	624	LEU	0	-0.023	0.003	27.630	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	625	VAL	0	-0.013	0.002	31.917	0.008	0.008	0.000	0.000	0.000	0.000
25	A	626	LYS	1	0.870	0.920	32.570	0.130	0.130	0.000	0.000	0.000	0.000
26	A	627	TRP	0	-0.023	-0.020	28.648	0.001	0.001	0.000	0.000	0.000	0.000
27	A	628	ASN	0	0.014	-0.012	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	629	PHE	0	0.003	0.028	32.228	0.008	0.008	0.000	0.000	0.000	0.000
29	A	630	GLN	0	0.005	0.005	37.890	0.002	0.002	0.000	0.000	0.000	0.000
30	A	631	ALA	0	0.012	-0.002	37.415	0.001	0.001	0.000	0.000	0.000	0.000
31	A	632	PRO	0	0.000	0.009	32.592	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	633	THR	0	0.031	0.017	34.470	0.003	0.003	0.000	0.000	0.000	0.000
33	A	634	ASP	-1	-0.864	-0.942	33.076	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	635	GLU	-1	-0.861	-0.940	32.157	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	636	HIS	1	0.822	0.910	31.674	0.122	0.122	0.000	0.000	0.000	0.000
36	A	637	ILE	0	0.026	0.013	27.849	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	638	SER	0	0.057	0.033	27.321	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	639	GLN	0	0.007	0.020	27.067	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	640	LEU	0	-0.043	-0.027	24.048	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	641	GLN	0	0.006	0.005	22.962	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	642	THR	0	0.010	0.005	22.106	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	643	LEU	0	-0.039	-0.019	21.805	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	644	LEU	0	0.017	-0.012	18.597	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	645	GLY	0	0.005	0.004	17.640	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	646	ASN	0	-0.093	-0.045	16.991	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	647	GLN	0	-0.055	-0.012	14.960	-0.119	-0.119	0.000	0.000	0.000	0.000
47	A	648	ALA	0	0.035	0.022	13.209	-0.131	-0.131	0.000	0.000	0.000	0.000
48	A	649	LYS	1	0.881	0.933	6.433	1.487	1.487	0.000	0.000	0.000	0.000
49	A	650	VAL	0	0.058	0.019	12.277	0.076	0.076	0.000	0.000	0.000	0.000
50	A	651	SER	0	0.002	0.016	11.518	0.021	0.021	0.000	0.000	0.000	0.000
51	A	652	LEU	0	0.059	0.031	13.226	0.044	0.044	0.000	0.000	0.000	0.000
52	A	653	MET	0	-0.006	0.005	14.955	0.044	0.044	0.000	0.000	0.000	0.000
53	A	654	SER	0	-0.055	-0.047	17.520	0.043	0.043	0.000	0.000	0.000	0.000
54	A	655	GLN	0	-0.012	-0.006	16.113	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	656	LEU	0	-0.025	-0.012	17.760	0.022	0.022	0.000	0.000	0.000	0.000
56	A	657	PHE	0	-0.006	-0.018	20.871	0.013	0.013	0.000	0.000	0.000	0.000
57	A	658	HIS	0	0.034	0.039	22.793	0.018	0.018	0.000	0.000	0.000	0.000
58	A	659	LYN	0	0.040	0.019	24.852	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	660	ASP	-1	-0.782	-0.865	26.031	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	661	PHE	0	0.100	0.038	25.858	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	662	LYS	1	0.890	0.914	24.955	0.060	0.060	0.000	0.000	0.000	0.000
62	A	663	GLN	0	-0.150	-0.046	20.921	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	664	HIS	0	0.012	-0.028	20.878	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	665	LEU	0	-0.024	-0.005	21.585	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	666	ALA	0	0.019	0.021	18.285	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	667	ALA	0	0.036	0.021	16.977	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	668	LEU	0	-0.029	-0.034	17.201	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	669	ASP	-1	-0.822	-0.856	16.873	-0.143	-0.143	0.000	0.000	0.000	0.000
69	A	670	SER	0	-0.008	-0.011	12.947	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	671	LEU	0	-0.040	-0.023	13.669	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	672	VAL	0	-0.011	-0.019	15.844	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	673	ARG	1	0.867	0.898	13.406	0.129	0.129	0.000	0.000	0.000	0.000
73	A	674	LEU	0	-0.056	-0.009	10.259	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	675	ALA	0	0.018	0.008	13.006	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	676	ASP	-1	-0.936	-0.950	13.807	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	677	THR	0	-0.060	-0.042	8.819	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	678	SER	0	-0.058	-0.050	8.788	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	679	PRO	0	0.064	0.034	10.812	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	680	ARG	1	0.957	0.976	12.784	0.566	0.566	0.000	0.000	0.000	0.000
80	A	681	SER	0	0.037	0.029	10.951	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	682	LEU	0	-0.033	-0.014	13.539	0.052	0.052	0.000	0.000	0.000	0.000
82	A	683	LEU	0	0.000	-0.002	16.644	0.037	0.037	0.000	0.000	0.000	0.000
83	A	684	SER	0	-0.042	-0.017	15.416	0.075	0.075	0.000	0.000	0.000	0.000
84	A	685	ASN	0	-0.043	-0.035	15.441	0.089	0.089	0.000	0.000	0.000	0.000
85	A	686	SER	0	0.091	0.064	18.932	0.032	0.032	0.000	0.000	0.000	0.000
86	A	687	ASP	-1	-0.848	-0.907	21.540	-0.295	-0.295	0.000	0.000	0.000	0.000
87	A	688	LEU	0	-0.036	-0.016	20.084	0.029	0.029	0.000	0.000	0.000	0.000
88	A	689	LEU	0	0.033	0.019	17.571	0.022	0.022	0.000	0.000	0.000	0.000
89	A	690	LEU	0	0.032	0.022	21.830	0.026	0.026	0.000	0.000	0.000	0.000
90	A	691	LYS	1	0.951	0.985	25.321	0.238	0.238	0.000	0.000	0.000	0.000
91	A	692	TRP	0	0.014	0.012	23.042	0.020	0.020	0.000	0.000	0.000	0.000
92	A	693	CYS	0	-0.027	-0.018	23.851	0.017	0.017	0.000	0.000	0.000	0.000
93	A	694	THR	0	-0.066	-0.037	26.418	0.018	0.018	0.000	0.000	0.000	0.000
94	A	695	LEU	0	-0.027	-0.014	26.743	0.013	0.013	0.000	0.000	0.000	0.000
95	A	696	ARG	1	0.845	0.914	25.212	0.167	0.167	0.000	0.000	0.000	0.000
96	A	697	PHE	0	-0.041	-0.018	29.477	0.009	0.009	0.000	0.000	0.000	0.000
97	A	698	PHE	0	-0.010	-0.016	32.536	0.009	0.009	0.000	0.000	0.000	0.000
98	A	699	GLU	-1	-0.860	-0.891	29.975	-0.115	-0.115	0.000	0.000	0.000	0.000
99	A	700	THR	0	-0.026	-0.011	33.997	0.001	0.001	0.000	0.000	0.000	0.000
100	A	701	ASN	0	0.039	-0.003	30.658	0.004	0.004	0.000	0.000	0.000	0.000
101	A	702	PRO	0	0.008	-0.001	31.890	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	703	ALA	0	0.017	0.014	29.402	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	704	ALA	0	0.041	0.017	27.109	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	705	LEU	0	0.002	0.002	27.463	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	706	ILE	0	0.018	-0.006	28.110	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	707	LYS	1	0.857	0.913	23.117	0.111	0.111	0.000	0.000	0.000	0.000
107	A	708	VAL	0	0.004	0.010	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	709	LEU	0	-0.021	-0.011	25.640	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	710	GLU	-1	-0.783	-0.861	22.909	-0.132	-0.132	0.000	0.000	0.000	0.000
110	A	711	LEU	0	0.043	0.013	19.215	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	712	CYS	0	-0.072	-0.045	22.787	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	713	LYS	1	0.879	0.932	25.491	0.121	0.121	0.000	0.000	0.000	0.000
113	A	714	VAL	0	0.048	0.033	19.409	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	715	ILE	0	-0.004	-0.004	20.373	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	716	VAL	0	-0.027	-0.026	22.379	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	717	GLU	-1	-0.792	-0.881	24.489	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	718	LEU	0	0.026	0.030	18.239	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	719	ILE	0	-0.041	-0.036	22.258	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	720	ARG	1	0.775	0.843	24.416	0.149	0.149	0.000	0.000	0.000	0.000
120	A	721	ASP	-1	-0.837	-0.891	23.818	-0.155	-0.155	0.000	0.000	0.000	0.000
121	A	722	THR	0	-0.062	-0.029	20.479	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	723	GLU	-1	-0.956	-0.963	23.925	-0.149	-0.149	0.000	0.000	0.000	0.000
123	A	724	THR	0	-0.065	-0.022	22.787	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	725	PRO	0	-0.025	-0.021	25.543	0.010	0.010	0.000	0.000	0.000	0.000
125	A	726	MET	0	-0.005	0.013	27.132	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	727	SER	0	-0.047	-0.051	28.967	0.018	0.018	0.000	0.000	0.000	0.000
127	A	728	GLN	0	0.062	0.012	31.090	0.005	0.005	0.000	0.000	0.000	0.000
128	A	729	GLU	-1	-0.785	-0.876	31.324	-0.148	-0.148	0.000	0.000	0.000	0.000
129	A	730	GLU	-1	-0.781	-0.855	25.902	-0.242	-0.242	0.000	0.000	0.000	0.000
130	A	731	VAL	0	0.010	0.006	29.792	0.002	0.002	0.000	0.000	0.000	0.000
131	A	732	SER	0	-0.051	-0.043	32.329	0.009	0.009	0.000	0.000	0.000	0.000
132	A	733	ALA	0	-0.036	-0.013	30.389	0.005	0.005	0.000	0.000	0.000	0.000
133	A	734	PHE	0	0.048	0.021	28.783	0.000	0.000	0.000	0.000	0.000	0.000
134	A	735	VAL	0	0.029	0.004	31.318	0.008	0.008	0.000	0.000	0.000	0.000
135	A	736	PRO	0	0.027	0.009	34.165	0.007	0.007	0.000	0.000	0.000	0.000
136	A	737	TYR	0	-0.049	-0.044	33.048	0.005	0.005	0.000	0.000	0.000	0.000
137	A	738	LEU	0	0.006	0.014	31.257	0.005	0.005	0.000	0.000	0.000	0.000
138	A	739	LEU	0	0.016	-0.003	33.986	0.007	0.007	0.000	0.000	0.000	0.000
139	A	740	LEU	0	-0.006	0.028	36.499	0.008	0.008	0.000	0.000	0.000	0.000
140	A	741	LYS	1	0.830	0.929	33.431	0.100	0.100	0.000	0.000	0.000	0.000
141	A	742	THR	0	0.000	-0.023	36.813	0.005	0.005	0.000	0.000	0.000	0.000
142	A	743	GLY	0	-0.004	-0.010	39.253	0.005	0.005	0.000	0.000	0.000	0.000
143	A	744	GLU	-1	-0.851	-0.918	36.297	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	745	ALA	0	-0.018	-0.020	39.788	0.003	0.003	0.000	0.000	0.000	0.000
145	A	746	LYS	1	0.894	0.938	35.615	0.067	0.067	0.000	0.000	0.000	0.000
146	A	747	ASP	-1	-0.813	-0.921	39.625	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	748	ASN	0	0.051	0.022	36.185	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	749	MET	0	-0.012	0.017	32.476	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	750	ARG	1	0.847	0.926	35.627	0.055	0.055	0.000	0.000	0.000	0.000
150	A	751	THR	0	0.031	0.012	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	752	SER	0	-0.001	0.005	31.726	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	753	VAL	0	-0.011	-0.009	32.508	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	754	ARG	1	0.872	0.954	34.271	0.072	0.072	0.000	0.000	0.000	0.000
154	A	755	ASP	-1	-0.860	-0.936	32.117	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	756	ILE	0	-0.048	-0.031	28.991	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	757	VAL	0	-0.017	-0.012	31.445	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	758	ASN	0	0.011	0.009	34.519	0.001	0.001	0.000	0.000	0.000	0.000
158	A	759	VAL	0	0.056	0.043	28.249	0.001	0.001	0.000	0.000	0.000	0.000
159	A	760	LEU	0	0.014	0.002	29.703	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	761	SER	0	-0.068	-0.037	32.292	0.003	0.003	0.000	0.000	0.000	0.000
161	A	762	ASP	-1	-0.913	-0.940	32.528	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	763	VAL	0	-0.027	0.003	28.866	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	764	VAL	0	-0.082	-0.045	32.025	0.000	0.000	0.000	0.000	0.000	0.000
164	A	765	GLY	0	0.067	0.038	34.591	0.004	0.004	0.000	0.000	0.000	0.000
165	A	766	PRO	0	0.035	-0.005	37.863	0.000	0.000	0.000	0.000	0.000	0.000
166	A	767	LEU	0	-0.038	0.000	41.072	0.001	0.001	0.000	0.000	0.000	0.000
167	A	768	LYS	1	0.928	0.947	37.954	0.115	0.115	0.000	0.000	0.000	0.000
168	A	769	MET	0	0.036	0.031	35.735	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	770	THR	0	-0.005	-0.019	39.334	0.003	0.003	0.000	0.000	0.000	0.000
170	A	771	PRO	0	0.016	0.008	41.944	0.003	0.003	0.000	0.000	0.000	0.000
171	A	772	MET	0	-0.006	0.012	36.176	0.000	0.000	0.000	0.000	0.000	0.000
172	A	773	LEU	0	0.002	0.011	40.005	0.002	0.002	0.000	0.000	0.000	0.000
173	A	774	LEU	0	-0.015	-0.024	42.682	0.004	0.004	0.000	0.000	0.000	0.000
174	A	775	ASP	-1	-0.882	-0.923	43.289	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	776	ALA	0	0.016	0.003	42.012	0.002	0.002	0.000	0.000	0.000	0.000
176	A	777	LEU	0	-0.020	0.001	44.027	0.003	0.003	0.000	0.000	0.000	0.000
177	A	778	LYS	1	0.834	0.909	47.190	0.075	0.075	0.000	0.000	0.000	0.000
178	A	779	SER	0	-0.016	-0.019	44.187	0.003	0.003	0.000	0.000	0.000	0.000
179	A	780	LYS	1	0.936	0.957	46.802	0.062	0.062	0.000	0.000	0.000	0.000
180	A	781	ASN	0	-0.005	0.005	43.218	0.005	0.005	0.000	0.000	0.000	0.000
181	A	782	ALA	0	0.042	0.011	46.673	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	783	ARG	1	0.961	0.998	44.039	0.054	0.054	0.000	0.000	0.000	0.000
183	A	784	GLN	0	0.090	0.071	41.409	0.001	0.001	0.000	0.000	0.000	0.000
184	A	785	ARG	1	0.789	0.881	43.816	0.053	0.053	0.000	0.000	0.000	0.000
185	A	786	SER	0	0.014	-0.002	46.335	0.000	0.000	0.000	0.000	0.000	0.000
186	A	787	GLU	-1	-0.922	-0.973	41.733	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	788	CYS	0	-0.055	-0.020	42.387	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	789	LEU	0	0.006	-0.001	43.700	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	790	LEU	0	0.044	0.027	44.459	0.001	0.001	0.000	0.000	0.000	0.000
190	A	791	VAL	0	-0.027	-0.001	39.963	0.000	0.000	0.000	0.000	0.000	0.000
191	A	792	ILE	0	-0.004	-0.004	42.849	0.000	0.000	0.000	0.000	0.000	0.000
192	A	793	GLU	-1	-0.836	-0.924	45.497	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	794	TYR	0	-0.011	-0.005	38.831	0.003	0.003	0.000	0.000	0.000	0.000
194	A	795	TYR	0	0.020	-0.019	38.425	0.000	0.000	0.000	0.000	0.000	0.000
195	A	796	ILE	0	-0.020	-0.003	44.342	0.001	0.001	0.000	0.000	0.000	0.000
196	A	797	THR	0	-0.046	-0.034	47.261	0.003	0.003	0.000	0.000	0.000	0.000
197	A	798	ASN	0	-0.096	-0.055	43.841	0.003	0.003	0.000	0.000	0.000	0.000
198	A	799	ALA	0	-0.007	0.011	44.113	0.000	0.000	0.000	0.000	0.000	0.000
199	A	800	GLY	0	0.027	0.031	46.250	0.001	0.001	0.000	0.000	0.000	0.000
200	A	801	ILE	0	-0.003	-0.030	48.592	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	802	SER	0	-0.026	-0.011	50.762	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	803	PRO	0	0.039	0.019	46.082	0.000	0.000	0.000	0.000	0.000	0.000
203	A	804	LEU	0	-0.002	-0.005	44.680	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	805	LYS	1	0.860	0.921	48.349	0.053	0.053	0.000	0.000	0.000	0.000
205	A	806	SER	0	-0.031	-0.010	48.178	0.002	0.002	0.000	0.000	0.000	0.000
206	A	807	LEU	0	-0.007	-0.008	45.242	0.000	0.000	0.000	0.000	0.000	0.000
207	A	808	SER	0	-0.027	0.002	49.719	0.001	0.001	0.000	0.000	0.000	0.000
208	A	809	VAL	0	0.047	0.033	48.835	0.000	0.000	0.000	0.000	0.000	0.000
209	A	810	GLU	-1	-0.756	-0.857	51.499	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	811	LYS	1	0.957	0.976	54.983	0.047	0.047	0.000	0.000	0.000	0.000
211	A	812	THR	0	-0.050	-0.030	50.435	0.001	0.001	0.000	0.000	0.000	0.000
212	A	813	VAL	0	0.009	0.001	50.596	0.000	0.000	0.000	0.000	0.000	0.000
213	A	814	ALA	0	0.027	0.009	53.269	0.001	0.001	0.000	0.000	0.000	0.000
214	A	815	PRO	0	-0.008	0.000	55.764	0.002	0.002	0.000	0.000	0.000	0.000
215	A	816	PHE	0	-0.045	-0.016	51.769	0.001	0.001	0.000	0.000	0.000	0.000
216	A	817	VAL	0	-0.013	-0.011	55.354	0.000	0.000	0.000	0.000	0.000	0.000
217	A	818	GLY	0	0.053	0.031	57.816	0.001	0.001	0.000	0.000	0.000	0.000
218	A	819	ASP	-1	-0.815	-0.875	53.280	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	820	LYS	1	1.006	1.000	55.688	0.043	0.043	0.000	0.000	0.000	0.000
220	A	821	ASP	-1	-0.859	-0.930	51.717	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	822	VAL	0	0.021	-0.002	54.119	0.000	0.000	0.000	0.000	0.000	0.000
222	A	823	ASN	0	-0.033	-0.027	49.735	0.001	0.001	0.000	0.000	0.000	0.000
223	A	824	VAL	0	-0.021	-0.010	49.791	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	825	ARG	1	0.845	0.934	51.772	0.038	0.038	0.000	0.000	0.000	0.000
225	A	826	ASN	0	0.026	0.016	52.399	0.002	0.002	0.000	0.000	0.000	0.000
226	A	827	ALA	0	0.061	0.039	49.245	0.000	0.000	0.000	0.000	0.000	0.000
227	A	828	ALA	0	-0.008	0.002	51.305	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	829	ILE	0	-0.006	-0.020	53.267	0.000	0.000	0.000	0.000	0.000	0.000
229	A	830	ASN	0	-0.020	-0.028	51.540	0.003	0.003	0.000	0.000	0.000	0.000
230	A	831	VAL	0	0.009	0.024	49.368	0.000	0.000	0.000	0.000	0.000	0.000
231	A	832	LEU	0	-0.030	-0.017	52.059	0.000	0.000	0.000	0.000	0.000	0.000
232	A	833	VAL	0	0.047	0.010	55.541	0.001	0.001	0.000	0.000	0.000	0.000
233	A	834	ALA	0	0.015	0.022	51.258	0.001	0.001	0.000	0.000	0.000	0.000
234	A	835	CYS	0	-0.063	-0.030	53.259	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	836	PHE	0	-0.007	0.004	54.573	0.001	0.001	0.000	0.000	0.000	0.000
236	A	837	LYS	1	0.963	0.988	52.654	0.045	0.045	0.000	0.000	0.000	0.000
237	A	838	PHE	0	-0.027	-0.003	50.538	0.001	0.001	0.000	0.000	0.000	0.000
238	A	839	GLH	0	-0.074	-0.064	55.765	0.000	0.000	0.000	0.000	0.000	0.000
239	A	840	GLY	0	0.061	0.031	58.260	0.001	0.001	0.000	0.000	0.000	0.000
240	A	841	ASP	-1	-0.836	-0.949	60.913	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	842	GLN	0	0.021	0.008	60.110	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	843	MET	0	-0.060	-0.001	57.684	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	844	TRP	0	0.045	0.008	59.434	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	845	LYS	1	0.868	0.936	61.985	0.041	0.041	0.000	0.000	0.000	0.000
245	A	846	ALA	0	-0.032	-0.015	57.366	0.000	0.000	0.000	0.000	0.000	0.000
246	A	847	ALA	0	0.009	-0.003	58.501	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	848	GLY	0	-0.058	-0.021	59.509	0.000	0.000	0.000	0.000	0.000	0.000
248	A	849	ARG	1	0.931	0.958	62.691	0.036	0.036	0.000	0.000	0.000	0.000
249	A	850	MET	0	0.034	0.026	61.289	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	851	ALA	0	0.039	0.026	64.125	0.001	0.001	0.000	0.000	0.000	0.000
251	A	852	ASP	-1	-0.859	-0.939	65.796	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	853	LYS	1	0.906	0.938	66.851	0.028	0.028	0.000	0.000	0.000	0.000
253	A	854	ASP	-1	-0.868	-0.927	61.864	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	855	LYS	1	0.860	0.914	62.945	0.033	0.033	0.000	0.000	0.000	0.000
255	A	856	SER	0	0.031	0.011	64.583	0.000	0.000	0.000	0.000	0.000	0.000
256	A	857	LEU	0	-0.048	-0.011	61.694	0.000	0.000	0.000	0.000	0.000	0.000
257	A	858	VAL	0	0.013	0.004	59.275	0.000	0.000	0.000	0.000	0.000	0.000
258	A	859	GLU	-1	-0.845	-0.918	61.438	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	860	GLU	-1	-0.745	-0.825	64.397	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	861	ARG	1	0.835	0.914	55.655	0.039	0.039	0.000	0.000	0.000	0.000
261	A	862	ILE	0	0.014	0.015	60.049	0.000	0.000	0.000	0.000	0.000	0.000
262	A	863	LYS	1	0.851	0.907	61.460	0.027	0.027	0.000	0.000	0.000	0.000
263	A	864	ARG	1	0.826	0.874	61.888	0.029	0.029	0.000	0.000	0.000	0.000
264	A	865	THR	0	-0.063	-0.044	56.949	0.000	0.000	0.000	0.000	0.000	0.000
265	A	866	GLY	0	0.012	0.023	59.423	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	867	VAL	0	-0.065	-0.010	61.845	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)