FMO DATABASE

FMODB ID: MVZNZ

Calculation Name: 1SJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJ8

Chain ID: A

ChEMBL ID:

UniProt ID: P26039

Base Structure: X-ray

Registration Date: 2023-06-26

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3442517.66742
FMO2-HF: Nuclear repulsion	3335482.595512
FMO2-HF: Total energy	-107035.071908
FMO2-MP2: Total energy	-107345.084676

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:486:PRO)

Summations of interaction energy for fragment #1(A:486:PRO)

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.
-3.699	-1.905	0.057	-0.891	-0.96	-0.001

Interaction energy analysis for fragmet #1(A:486:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.013

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	488	LEU	0	0.004	0.002	3.222	-2.077	-0.283	0.057	-0.891	-0.960	-0.001
4	A	489	THR	0	0.024	-0.002	5.518	0.830	0.830	0.000	0.000	0.000	0.000
5	A	490	SER	0	0.024	-0.014	7.194	0.060	0.060	0.000	0.000	0.000	0.000
6	A	491	ALA	0	0.008	0.018	10.683	0.088	0.088	0.000	0.000	0.000	0.000
7	A	492	GLN	0	0.089	0.064	6.095	-0.215	-0.215	0.000	0.000	0.000	0.000
8	A	493	GLN	0	-0.007	0.004	9.408	0.178	0.178	0.000	0.000	0.000	0.000
9	A	494	ALA	0	0.020	0.011	11.639	0.106	0.106	0.000	0.000	0.000	0.000
10	A	495	LEU	0	0.015	0.030	12.846	0.069	0.069	0.000	0.000	0.000	0.000
11	A	496	THR	0	-0.001	-0.014	11.895	0.034	0.034	0.000	0.000	0.000	0.000
12	A	497	GLY	0	0.028	0.019	14.495	0.084	0.084	0.000	0.000	0.000	0.000
13	A	498	THR	0	-0.022	-0.012	17.477	0.073	0.073	0.000	0.000	0.000	0.000
14	A	499	ILE	0	0.028	0.026	15.261	0.059	0.059	0.000	0.000	0.000	0.000
15	A	500	ASN	0	-0.067	-0.033	16.437	0.022	0.022	0.000	0.000	0.000	0.000
16	A	501	SER	0	0.004	-0.011	19.791	0.047	0.047	0.000	0.000	0.000	0.000
17	A	502	SER	0	-0.043	-0.029	21.932	0.033	0.033	0.000	0.000	0.000	0.000
18	A	503	MET	0	-0.024	-0.004	20.190	0.022	0.022	0.000	0.000	0.000	0.000
19	A	504	GLN	0	-0.040	-0.010	23.292	0.014	0.014	0.000	0.000	0.000	0.000
20	A	505	ALA	0	0.002	0.004	25.669	0.020	0.020	0.000	0.000	0.000	0.000
21	A	506	VAL	0	0.043	0.020	25.857	0.016	0.016	0.000	0.000	0.000	0.000
22	A	507	GLN	0	-0.022	-0.013	25.421	0.006	0.006	0.000	0.000	0.000	0.000
23	A	508	ALA	0	-0.036	-0.019	28.506	0.014	0.014	0.000	0.000	0.000	0.000
24	A	509	ALA	0	-0.011	-0.002	31.132	0.010	0.010	0.000	0.000	0.000	0.000
25	A	510	GLN	0	0.007	-0.009	28.288	0.017	0.017	0.000	0.000	0.000	0.000
26	A	511	ALA	0	-0.054	-0.018	32.565	0.009	0.009	0.000	0.000	0.000	0.000
27	A	512	THR	0	-0.011	-0.005	34.396	0.007	0.007	0.000	0.000	0.000	0.000
28	A	513	LEU	0	-0.024	-0.007	34.497	0.006	0.006	0.000	0.000	0.000	0.000
29	A	514	ASP	-1	-0.838	-0.914	37.154	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	515	ASP	-1	-0.845	-0.903	39.736	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	516	PHE	0	-0.009	-0.010	42.643	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	517	GLU	-1	-0.875	-0.918	43.037	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	518	THR	0	-0.028	-0.020	45.993	0.004	0.004	0.000	0.000	0.000	0.000
34	A	519	LEU	0	0.001	0.000	49.337	0.000	0.000	0.000	0.000	0.000	0.000
35	A	520	PRO	0	-0.036	-0.003	51.786	0.002	0.002	0.000	0.000	0.000	0.000
36	A	521	PRO	0	0.007	0.002	55.120	0.000	0.000	0.000	0.000	0.000	0.000
37	A	522	LEU	0	0.029	0.018	56.343	0.001	0.001	0.000	0.000	0.000	0.000
38	A	523	GLY	0	0.042	0.009	59.933	0.001	0.001	0.000	0.000	0.000	0.000
39	A	524	GLN	0	-0.017	-0.016	62.390	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	525	ASP	-1	-0.792	-0.868	63.390	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	526	ALA	0	-0.001	0.010	63.723	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	527	ALA	0	0.006	0.003	61.113	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	528	SER	0	0.010	-0.028	59.533	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	529	LYS	1	0.768	0.860	58.898	0.041	0.041	0.000	0.000	0.000	0.000
45	A	530	ALA	0	-0.010	0.003	58.972	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	531	TRP	0	0.008	0.007	51.413	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	532	ARG	1	0.816	0.869	53.851	0.043	0.043	0.000	0.000	0.000	0.000
48	A	533	LYS	1	0.911	0.942	52.952	0.056	0.056	0.000	0.000	0.000	0.000
49	A	534	ASN	0	-0.089	-0.040	52.182	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	535	LYS	1	0.898	0.924	49.622	0.063	0.063	0.000	0.000	0.000	0.000
51	A	536	MET	0	-0.014	0.022	48.449	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	537	ASP	-1	-0.826	-0.907	47.859	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	538	GLU	-1	-0.810	-0.868	47.224	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	539	SER	0	0.050	0.009	44.163	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	540	LYS	1	0.834	0.928	43.007	0.064	0.064	0.000	0.000	0.000	0.000
56	A	541	HIS	0	0.008	-0.013	42.781	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	542	GLU	-1	-0.972	-0.972	40.603	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	543	ILE	0	-0.029	-0.007	38.253	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	544	HIS	0	-0.014	-0.021	37.675	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	545	SER	0	-0.028	-0.016	37.338	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	546	GLN	0	0.006	-0.010	34.715	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	547	VAL	0	-0.002	-0.019	33.142	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	548	ASP	-1	-0.798	-0.849	32.660	-0.146	-0.146	0.000	0.000	0.000	0.000
64	A	549	ALA	0	0.008	0.010	31.265	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	550	ILE	0	-0.044	-0.017	28.169	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	551	THR	0	-0.001	0.008	27.846	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	552	ALA	0	0.068	0.025	27.953	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	553	GLY	0	-0.016	-0.008	25.799	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	554	THR	0	-0.034	-0.055	23.510	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	555	ALA	0	0.028	0.018	22.905	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	556	SER	0	-0.004	0.009	23.060	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	557	VAL	0	-0.007	-0.010	18.301	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	558	VAL	0	-0.007	0.025	18.340	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	559	ASN	0	0.028	-0.002	18.434	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	560	LEU	0	-0.016	-0.001	17.771	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	561	THR	0	-0.055	-0.060	14.195	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	562	ALA	0	-0.032	-0.014	14.026	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	563	GLY	0	-0.042	0.000	14.201	0.020	0.020	0.000	0.000	0.000	0.000
79	A	564	ASP	-1	-0.876	-0.940	10.201	-0.688	-0.688	0.000	0.000	0.000	0.000
80	A	565	PRO	0	-0.029	-0.036	5.988	0.006	0.006	0.000	0.000	0.000	0.000
81	A	566	ALA	0	-0.061	-0.016	7.727	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	567	GLU	-1	-0.927	-0.967	10.090	-0.539	-0.539	0.000	0.000	0.000	0.000
83	A	568	THR	0	-0.033	-0.007	11.115	0.005	0.005	0.000	0.000	0.000	0.000
84	A	569	ASP	-1	-0.796	-0.884	13.326	-0.501	-0.501	0.000	0.000	0.000	0.000
85	A	570	TYR	0	-0.007	-0.036	9.167	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	571	THR	0	-0.041	-0.024	14.833	0.024	0.024	0.000	0.000	0.000	0.000
87	A	572	ALA	0	0.032	0.028	18.266	0.030	0.030	0.000	0.000	0.000	0.000
88	A	573	VAL	0	0.016	0.016	15.174	0.028	0.028	0.000	0.000	0.000	0.000
89	A	574	GLY	0	0.037	0.015	18.139	0.020	0.020	0.000	0.000	0.000	0.000
90	A	575	CYS	0	-0.046	-0.023	19.328	0.043	0.043	0.000	0.000	0.000	0.000
91	A	576	ALA	0	0.011	0.026	21.259	0.030	0.030	0.000	0.000	0.000	0.000
92	A	577	VAL	0	0.013	-0.006	19.085	0.025	0.025	0.000	0.000	0.000	0.000
93	A	578	THR	0	-0.018	-0.015	22.182	0.028	0.028	0.000	0.000	0.000	0.000
94	A	579	THR	0	-0.029	-0.005	24.676	0.029	0.029	0.000	0.000	0.000	0.000
95	A	580	ILE	0	0.013	0.017	23.155	0.018	0.018	0.000	0.000	0.000	0.000
96	A	581	SER	0	-0.002	-0.002	25.284	0.025	0.025	0.000	0.000	0.000	0.000
97	A	582	SER	0	-0.027	-0.018	27.212	0.019	0.019	0.000	0.000	0.000	0.000
98	A	583	ASN	0	0.065	0.014	30.237	0.022	0.022	0.000	0.000	0.000	0.000
99	A	584	LEU	0	0.040	0.030	29.524	0.012	0.012	0.000	0.000	0.000	0.000
100	A	585	THR	0	-0.033	-0.033	30.511	0.014	0.014	0.000	0.000	0.000	0.000
101	A	586	GLU	-1	-0.989	-1.002	33.051	-0.128	-0.128	0.000	0.000	0.000	0.000
102	A	587	MET	0	0.043	0.037	34.164	0.007	0.007	0.000	0.000	0.000	0.000
103	A	588	SER	0	-0.016	-0.031	34.248	0.008	0.008	0.000	0.000	0.000	0.000
104	A	589	ARG	1	0.883	0.947	35.878	0.123	0.123	0.000	0.000	0.000	0.000
105	A	590	GLY	0	0.065	0.037	39.850	0.006	0.006	0.000	0.000	0.000	0.000
106	A	591	VAL	0	0.003	-0.004	38.325	0.006	0.006	0.000	0.000	0.000	0.000
107	A	592	LYS	1	0.841	0.918	39.783	0.085	0.085	0.000	0.000	0.000	0.000
108	A	593	LEU	0	-0.020	-0.004	42.742	0.006	0.006	0.000	0.000	0.000	0.000
109	A	594	LEU	0	0.011	-0.001	43.610	0.005	0.005	0.000	0.000	0.000	0.000
110	A	595	ALA	0	0.007	-0.010	43.873	0.004	0.004	0.000	0.000	0.000	0.000
111	A	596	ALA	0	0.022	0.017	45.983	0.003	0.003	0.000	0.000	0.000	0.000
112	A	597	LEU	0	-0.023	-0.008	48.597	0.004	0.004	0.000	0.000	0.000	0.000
113	A	598	LEU	0	-0.016	0.001	47.375	0.002	0.002	0.000	0.000	0.000	0.000
114	A	599	GLU	-1	-0.749	-0.873	48.881	-0.052	-0.052	0.000	0.000	0.000	0.000
115	A	600	ASP	-1	-0.940	-0.966	51.177	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	601	GLU	-1	-0.834	-0.884	54.130	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	602	GLY	0	-0.060	-0.014	54.162	0.001	0.001	0.000	0.000	0.000	0.000
118	A	603	GLY	0	-0.026	-0.015	53.566	0.002	0.002	0.000	0.000	0.000	0.000
119	A	604	ASN	0	-0.105	-0.073	49.396	0.002	0.002	0.000	0.000	0.000	0.000
120	A	605	GLY	0	0.037	0.017	47.566	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	606	ARG	1	0.764	0.869	43.509	0.056	0.056	0.000	0.000	0.000	0.000
122	A	607	PRO	0	0.011	-0.004	42.828	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	608	LEU	0	0.054	0.031	41.340	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	609	LEU	0	-0.012	0.007	39.570	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	610	GLN	0	-0.030	-0.003	37.919	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	611	ALA	0	0.027	0.009	36.743	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	612	ALA	0	0.021	0.018	35.400	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	613	LYS	1	0.799	0.889	33.603	0.081	0.081	0.000	0.000	0.000	0.000
129	A	614	GLY	0	0.006	0.018	32.067	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	615	LEU	0	0.016	0.005	30.228	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	616	ALA	0	0.020	0.003	29.458	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	617	GLY	0	0.025	0.026	27.891	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	618	ALA	0	0.004	0.001	26.258	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	619	VAL	0	0.022	-0.001	24.943	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	620	SER	0	-0.024	-0.032	23.487	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	621	GLU	-1	-0.848	-0.892	21.748	-0.208	-0.208	0.000	0.000	0.000	0.000
137	A	622	LEU	0	-0.013	-0.002	19.836	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	623	LEU	0	-0.006	-0.019	19.121	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	624	ARG	1	0.766	0.847	17.137	0.176	0.176	0.000	0.000	0.000	0.000
140	A	625	SER	0	-0.017	-0.042	15.632	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	626	ALA	0	-0.034	-0.001	14.716	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	627	GLN	0	0.001	-0.002	12.673	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	628	PRO	0	0.001	-0.005	8.836	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	629	ALA	0	-0.056	-0.023	7.007	-0.499	-0.499	0.000	0.000	0.000	0.000
145	A	630	SER	0	-0.052	-0.043	8.058	0.232	0.232	0.000	0.000	0.000	0.000
146	A	631	ALA	0	-0.025	-0.018	8.626	-0.179	-0.179	0.000	0.000	0.000	0.000
147	A	632	GLU	-1	-0.794	-0.829	10.430	-0.395	-0.395	0.000	0.000	0.000	0.000
148	A	633	PRO	0	0.002	-0.017	12.357	0.052	0.052	0.000	0.000	0.000	0.000
149	A	634	ARG	1	0.883	0.904	13.291	0.504	0.504	0.000	0.000	0.000	0.000
150	A	635	GLN	0	0.070	0.045	15.092	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	636	ASN	0	-0.057	-0.019	17.202	0.055	0.055	0.000	0.000	0.000	0.000
152	A	637	LEU	0	0.031	0.025	15.157	0.024	0.024	0.000	0.000	0.000	0.000
153	A	638	LEU	0	-0.020	-0.005	18.461	0.022	0.022	0.000	0.000	0.000	0.000
154	A	639	GLN	0	0.008	0.004	20.905	0.024	0.024	0.000	0.000	0.000	0.000
155	A	640	ALA	0	0.004	0.009	21.292	0.016	0.016	0.000	0.000	0.000	0.000
156	A	641	ALA	0	0.022	0.011	22.268	0.012	0.012	0.000	0.000	0.000	0.000
157	A	642	GLY	0	0.024	0.008	24.072	0.015	0.015	0.000	0.000	0.000	0.000
158	A	643	ASN	0	-0.016	-0.024	25.875	0.019	0.019	0.000	0.000	0.000	0.000
159	A	644	VAL	0	0.007	0.005	25.618	0.011	0.011	0.000	0.000	0.000	0.000
160	A	645	GLY	0	0.055	0.042	28.360	0.010	0.010	0.000	0.000	0.000	0.000
161	A	646	GLN	0	-0.161	-0.072	30.328	0.008	0.008	0.000	0.000	0.000	0.000
162	A	647	ALA	0	0.040	0.021	31.532	0.007	0.007	0.000	0.000	0.000	0.000
163	A	648	SER	0	-0.032	-0.030	31.198	0.004	0.004	0.000	0.000	0.000	0.000
164	A	649	GLY	0	0.030	0.011	33.863	0.005	0.005	0.000	0.000	0.000	0.000
165	A	650	GLU	-1	-0.888	-0.936	35.843	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	651	LEU	0	-0.009	-0.015	36.083	0.006	0.006	0.000	0.000	0.000	0.000
167	A	652	LEU	0	0.029	0.009	37.229	0.005	0.005	0.000	0.000	0.000	0.000
168	A	653	GLN	0	-0.039	-0.011	39.952	0.004	0.004	0.000	0.000	0.000	0.000
169	A	654	GLN	0	-0.094	-0.050	41.302	0.007	0.007	0.000	0.000	0.000	0.000
170	A	655	ILE	0	-0.046	-0.017	41.155	0.004	0.004	0.000	0.000	0.000	0.000
171	A	656	GLY	0	-0.013	0.002	44.262	0.003	0.003	0.000	0.000	0.000	0.000
172	A	657	GLU	-1	-0.882	-0.953	42.363	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	658	SER	0	-0.047	-0.034	41.459	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	659	ASP	-1	-0.879	-0.923	41.192	-0.088	-0.088	0.000	0.000	0.000	0.000
175	A	660	THR	0	-0.086	-0.028	38.602	0.002	0.002	0.000	0.000	0.000	0.000
176	A	661	ASP	-1	-0.865	-0.941	41.245	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	662	PRO	0	0.028	0.009	42.128	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	663	HIS	0	-0.031	-0.026	41.829	0.003	0.003	0.000	0.000	0.000	0.000
179	A	664	PHE	0	0.018	0.017	40.154	0.000	0.000	0.000	0.000	0.000	0.000
180	A	665	GLN	0	-0.014	-0.025	37.501	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	666	ASP	-1	-0.900	-0.945	37.034	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	667	VAL	0	-0.012	-0.006	38.145	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	668	LEU	0	0.034	0.020	35.014	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	669	MET	0	0.014	0.016	32.073	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	670	GLN	0	-0.030	-0.013	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	671	LEU	0	-0.029	-0.003	35.919	0.002	0.002	0.000	0.000	0.000	0.000
187	A	672	ALA	0	0.083	0.038	30.610	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	673	ASN	0	-0.052	-0.047	31.264	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	674	ALA	0	-0.015	0.010	32.699	0.005	0.005	0.000	0.000	0.000	0.000
190	A	675	VAL	0	0.008	0.007	29.476	0.004	0.004	0.000	0.000	0.000	0.000
191	A	676	ALA	0	0.031	0.013	28.669	0.000	0.000	0.000	0.000	0.000	0.000
192	A	677	SER	0	-0.053	-0.031	29.405	0.004	0.004	0.000	0.000	0.000	0.000
193	A	678	ALA	0	-0.033	-0.007	32.123	0.006	0.006	0.000	0.000	0.000	0.000
194	A	679	ALA	0	0.040	0.018	26.868	0.005	0.005	0.000	0.000	0.000	0.000
195	A	680	ALA	0	-0.004	-0.001	27.729	0.003	0.003	0.000	0.000	0.000	0.000
196	A	681	ALA	0	-0.019	-0.011	28.764	0.008	0.008	0.000	0.000	0.000	0.000
197	A	682	LEU	0	-0.012	-0.012	27.749	0.008	0.008	0.000	0.000	0.000	0.000
198	A	683	VAL	0	0.039	0.018	24.194	0.006	0.006	0.000	0.000	0.000	0.000
199	A	684	LEU	0	-0.033	-0.004	26.666	0.009	0.009	0.000	0.000	0.000	0.000
200	A	685	LYS	1	0.833	0.901	29.184	0.058	0.058	0.000	0.000	0.000	0.000
201	A	686	ALA	0	0.073	0.058	25.746	0.007	0.007	0.000	0.000	0.000	0.000
202	A	687	LYS	1	0.912	0.950	25.961	0.012	0.012	0.000	0.000	0.000	0.000
203	A	688	SER	0	-0.110	-0.076	26.879	0.010	0.010	0.000	0.000	0.000	0.000
204	A	689	VAL	0	0.036	0.015	28.571	0.006	0.006	0.000	0.000	0.000	0.000
205	A	690	ALA	0	0.086	0.053	24.455	0.007	0.007	0.000	0.000	0.000	0.000
206	A	691	GLN	0	-0.052	-0.033	26.543	0.006	0.006	0.000	0.000	0.000	0.000
207	A	692	ARG	1	0.762	0.851	28.421	0.008	0.008	0.000	0.000	0.000	0.000
208	A	693	THR	0	-0.015	0.008	26.224	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	694	GLU	-1	-0.957	-0.969	28.857	0.009	0.009	0.000	0.000	0.000	0.000
210	A	695	ASP	-1	-0.965	-0.990	28.079	0.057	0.057	0.000	0.000	0.000	0.000
211	A	696	SER	0	0.024	0.025	22.775	0.000	0.000	0.000	0.000	0.000	0.000
212	A	697	GLY	0	0.104	0.050	23.051	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	698	LEU	0	-0.039	-0.026	17.694	0.000	0.000	0.000	0.000	0.000	0.000
214	A	699	GLN	0	0.023	0.011	21.948	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	700	THR	0	-0.034	-0.031	17.614	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	701	GLN	0	0.062	0.026	17.347	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	702	VAL	0	-0.015	0.005	19.618	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	703	ILE	0	0.010	0.001	18.752	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	704	ALA	0	0.005	0.029	16.152	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	705	ALA	0	0.009	0.006	17.848	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	706	ALA	0	0.008	-0.002	20.452	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	707	THR	0	-0.051	-0.040	16.575	0.000	0.000	0.000	0.000	0.000	0.000
223	A	708	GLN	0	0.050	0.021	15.490	0.004	0.004	0.000	0.000	0.000	0.000
224	A	709	CYS	0	-0.022	0.023	18.884	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	710	ALA	0	0.028	0.010	21.332	0.001	0.001	0.000	0.000	0.000	0.000
226	A	711	LEU	0	-0.027	-0.009	15.376	0.000	0.000	0.000	0.000	0.000	0.000
227	A	712	SER	0	0.015	-0.019	19.904	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	713	THR	0	0.013	0.003	21.303	0.009	0.009	0.000	0.000	0.000	0.000
229	A	714	SER	0	-0.059	-0.047	21.673	0.015	0.015	0.000	0.000	0.000	0.000
230	A	715	GLN	0	0.003	0.001	19.114	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	716	LEU	0	0.014	0.017	22.396	0.000	0.000	0.000	0.000	0.000	0.000
232	A	717	VAL	0	0.006	0.007	25.895	0.005	0.005	0.000	0.000	0.000	0.000
233	A	718	ALA	0	-0.019	-0.002	23.622	0.007	0.007	0.000	0.000	0.000	0.000
234	A	719	CYS	0	-0.035	-0.020	24.185	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	720	THR	0	0.026	-0.004	26.450	0.002	0.002	0.000	0.000	0.000	0.000
236	A	721	LYS	1	0.858	0.927	28.536	0.137	0.137	0.000	0.000	0.000	0.000
237	A	722	VAL	0	-0.056	-0.028	25.456	0.008	0.008	0.000	0.000	0.000	0.000
238	A	723	VAL	0	0.017	0.002	28.889	0.006	0.006	0.000	0.000	0.000	0.000
239	A	724	ALA	0	-0.022	0.006	31.513	0.008	0.008	0.000	0.000	0.000	0.000
240	A	725	PRO	0	-0.023	-0.018	33.245	0.007	0.007	0.000	0.000	0.000	0.000
241	A	726	THR	0	-0.015	-0.023	32.608	0.005	0.005	0.000	0.000	0.000	0.000
242	A	727	ILE	0	-0.014	0.003	34.102	0.000	0.000	0.000	0.000	0.000	0.000
243	A	728	SER	0	0.025	0.012	36.197	0.001	0.001	0.000	0.000	0.000	0.000
244	A	729	SER	0	-0.046	-0.036	34.955	0.002	0.002	0.000	0.000	0.000	0.000
245	A	730	PRO	0	-0.011	-0.003	35.084	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	731	VAL	0	0.071	0.027	29.598	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	732	CYS	0	-0.033	-0.013	30.104	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	733	GLN	0	-0.009	-0.004	30.783	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	734	GLU	-1	-0.946	-0.979	29.904	-0.164	-0.164	0.000	0.000	0.000	0.000
250	A	735	GLN	0	0.004	0.000	24.616	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	736	LEU	0	0.011	0.033	26.722	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	737	VAL	0	0.028	-0.006	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	738	GLU	-1	-0.806	-0.845	23.181	-0.247	-0.247	0.000	0.000	0.000	0.000
254	A	739	ALA	0	0.007	-0.004	24.110	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	740	GLY	0	0.036	0.019	25.186	0.000	0.000	0.000	0.000	0.000	0.000
256	A	741	ARG	1	0.761	0.837	22.616	0.236	0.236	0.000	0.000	0.000	0.000
257	A	742	LEU	0	-0.028	-0.020	19.908	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	743	VAL	0	0.012	0.018	22.942	0.000	0.000	0.000	0.000	0.000	0.000
259	A	744	ALA	0	-0.006	0.006	25.074	0.008	0.008	0.000	0.000	0.000	0.000
260	A	745	LYS	1	0.979	0.987	19.020	0.264	0.264	0.000	0.000	0.000	0.000
261	A	746	ALA	0	-0.016	0.002	21.676	0.001	0.001	0.000	0.000	0.000	0.000
262	A	747	VAL	0	-0.021	-0.006	23.088	0.014	0.014	0.000	0.000	0.000	0.000
263	A	748	GLU	-1	-0.879	-0.957	26.499	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	749	GLY	0	-0.003	0.014	22.759	0.008	0.008	0.000	0.000	0.000	0.000
265	A	750	CYS	0	-0.022	-0.010	23.701	0.013	0.013	0.000	0.000	0.000	0.000
266	A	751	VAL	0	-0.020	0.002	25.092	0.014	0.014	0.000	0.000	0.000	0.000
267	A	752	SER	0	-0.017	-0.023	25.326	0.008	0.008	0.000	0.000	0.000	0.000
268	A	753	ALA	0	0.007	0.002	22.758	0.009	0.009	0.000	0.000	0.000	0.000
269	A	754	SER	0	-0.063	-0.050	24.655	0.014	0.014	0.000	0.000	0.000	0.000
270	A	755	GLN	0	-0.034	-0.025	27.764	0.004	0.004	0.000	0.000	0.000	0.000
271	A	756	ALA	0	-0.032	0.008	25.711	0.005	0.005	0.000	0.000	0.000	0.000
272	A	757	ALA	0	-0.042	-0.016	27.533	0.008	0.008	0.000	0.000	0.000	0.000
273	A	758	THR	0	-0.019	-0.024	29.340	0.001	0.001	0.000	0.000	0.000	0.000
274	A	759	GLU	-1	-0.879	-0.940	32.706	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	760	ASP	-1	-0.791	-0.869	35.442	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	761	GLY	0	0.008	-0.007	37.825	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	762	GLN	0	-0.086	-0.076	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	763	LEU	0	0.073	0.062	33.333	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	764	LEU	0	0.009	0.002	34.675	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	765	ARG	1	0.910	0.961	35.421	0.021	0.021	0.000	0.000	0.000	0.000
281	A	766	GLY	0	0.048	0.040	32.427	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	767	VAL	0	0.062	0.027	32.861	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	768	GLY	0	-0.001	-0.001	34.388	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	769	ALA	0	-0.075	-0.041	32.381	0.000	0.000	0.000	0.000	0.000	0.000
285	A	770	ALA	0	0.078	0.043	31.001	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	771	ALA	0	0.020	0.015	32.240	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	772	THR	0	-0.028	0.006	34.532	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	773	ALA	0	0.031	0.012	30.345	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	774	VAL	0	0.034	0.013	31.492	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	775	THR	0	-0.041	-0.027	33.249	0.000	0.000	0.000	0.000	0.000	0.000
291	A	776	GLN	0	-0.025	-0.026	34.342	0.002	0.002	0.000	0.000	0.000	0.000
292	A	777	ALA	0	0.026	0.013	31.187	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	778	LEU	0	-0.041	-0.016	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	779	ASN	0	-0.069	-0.050	35.882	0.004	0.004	0.000	0.000	0.000	0.000
295	A	780	GLU	-1	-0.834	-0.928	31.681	-0.133	-0.133	0.000	0.000	0.000	0.000
296	A	781	LEU	0	0.001	0.018	30.854	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	782	LEU	0	-0.105	-0.040	34.740	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:486:PRO)