FMO DATABASE

FMODB ID: LZRN9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3443771.048894
FMO2-HF: Nuclear repulsion	3336744.058387
FMO2-HF: Total energy	-107026.990507
FMO2-MP2: Total energy	-107337.721726

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.
-3.818	-2.016	0.044	-0.867	-0.98	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 : 0.033 / q_NPA : 0.003

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	0.058	0.016	3.244	-2.102	-0.300	0.044	-0.867	-0.980	0.001
4	A	489	THR	0	0.021	0.014	5.119	0.803	0.803	0.000	0.000	0.000	0.000
5	A	490	SER	0	0.059	0.009	6.981	0.088	0.088	0.000	0.000	0.000	0.000
6	A	491	ALA	0	0.002	0.004	10.500	0.074	0.074	0.000	0.000	0.000	0.000
7	A	492	GLN	0	0.025	0.014	5.242	-0.392	-0.392	0.000	0.000	0.000	0.000
8	A	493	GLN	0	-0.005	0.000	9.319	0.197	0.197	0.000	0.000	0.000	0.000
9	A	494	ALA	0	0.019	0.001	11.543	0.137	0.137	0.000	0.000	0.000	0.000
10	A	495	LEU	0	0.004	0.011	12.036	0.071	0.071	0.000	0.000	0.000	0.000
11	A	496	THR	0	-0.008	-0.008	11.680	0.040	0.040	0.000	0.000	0.000	0.000
12	A	497	GLY	0	0.006	0.011	14.289	0.099	0.099	0.000	0.000	0.000	0.000
13	A	498	THR	0	-0.019	-0.011	17.051	0.086	0.086	0.000	0.000	0.000	0.000
14	A	499	ILE	0	0.014	0.015	14.585	0.066	0.066	0.000	0.000	0.000	0.000
15	A	500	ASN	0	-0.081	-0.042	16.602	0.025	0.025	0.000	0.000	0.000	0.000
16	A	501	SER	0	0.037	0.016	19.706	0.056	0.056	0.000	0.000	0.000	0.000
17	A	502	SER	0	0.018	0.003	21.637	0.042	0.042	0.000	0.000	0.000	0.000
18	A	503	MET	0	-0.028	-0.021	20.058	0.034	0.034	0.000	0.000	0.000	0.000
19	A	504	GLN	0	-0.015	-0.001	23.034	0.016	0.016	0.000	0.000	0.000	0.000
20	A	505	ALA	0	0.003	0.001	25.451	0.026	0.026	0.000	0.000	0.000	0.000
21	A	506	VAL	0	0.013	0.020	25.236	0.018	0.018	0.000	0.000	0.000	0.000
22	A	507	GLN	0	-0.011	-0.014	25.506	0.007	0.007	0.000	0.000	0.000	0.000
23	A	508	ALA	0	-0.039	-0.009	28.461	0.017	0.017	0.000	0.000	0.000	0.000
24	A	509	ALA	0	0.002	0.003	31.100	0.013	0.013	0.000	0.000	0.000	0.000
25	A	510	GLN	0	0.070	0.014	28.319	0.018	0.018	0.000	0.000	0.000	0.000
26	A	511	ALA	0	-0.058	-0.021	32.549	0.012	0.012	0.000	0.000	0.000	0.000
27	A	512	THR	0	-0.057	-0.027	34.437	0.009	0.009	0.000	0.000	0.000	0.000
28	A	513	LEU	0	-0.068	-0.035	34.852	0.006	0.006	0.000	0.000	0.000	0.000
29	A	514	ASP	-1	-0.909	-0.936	38.073	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	515	ASP	-1	-0.913	-0.967	39.912	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	516	PHE	0	-0.003	-0.013	42.865	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	517	GLU	-1	-0.967	-0.981	43.488	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	518	THR	0	-0.046	-0.023	45.875	0.004	0.004	0.000	0.000	0.000	0.000
34	A	519	LEU	0	0.064	0.025	49.252	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	520	PRO	0	-0.070	-0.019	51.802	0.002	0.002	0.000	0.000	0.000	0.000
36	A	521	PRO	0	0.080	0.031	55.115	0.001	0.001	0.000	0.000	0.000	0.000
37	A	522	LEU	0	-0.002	0.007	55.427	0.001	0.001	0.000	0.000	0.000	0.000
38	A	523	GLY	0	0.071	0.017	59.316	0.002	0.002	0.000	0.000	0.000	0.000
39	A	524	GLN	0	-0.056	-0.044	61.710	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	525	ASP	-1	-0.872	-0.926	62.908	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	526	ALA	0	0.032	-0.010	63.110	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	527	ALA	0	0.031	0.025	60.203	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	528	SER	0	0.041	0.030	58.618	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	529	LYS	1	0.980	0.948	58.199	0.053	0.053	0.000	0.000	0.000	0.000
45	A	530	ALA	0	-0.037	-0.017	58.004	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	531	TRP	0	-0.053	-0.021	51.179	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	532	ARG	1	0.822	0.940	53.194	0.057	0.057	0.000	0.000	0.000	0.000
48	A	533	LYS	1	0.967	0.981	52.383	0.067	0.067	0.000	0.000	0.000	0.000
49	A	534	ASN	0	-0.054	-0.004	51.987	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	535	LYS	1	1.059	1.020	48.795	0.080	0.080	0.000	0.000	0.000	0.000
51	A	536	MET	0	-0.037	0.005	47.947	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	537	ASP	-1	-0.954	-0.997	47.384	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	538	GLU	-1	-0.923	-0.956	46.562	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	539	SER	0	0.019	-0.015	43.334	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	540	LYS	1	0.958	0.993	42.532	0.079	0.079	0.000	0.000	0.000	0.000
56	A	541	HIS	0	0.037	0.020	42.763	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	542	GLU	-1	-0.998	-0.984	40.070	-0.125	-0.125	0.000	0.000	0.000	0.000
58	A	543	ILE	0	-0.042	-0.026	37.759	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	544	HIS	0	0.030	0.025	37.172	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	545	SER	0	0.007	0.013	36.840	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	546	GLN	0	0.024	-0.006	34.105	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	547	VAL	0	-0.018	-0.025	32.591	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	548	ASP	-1	-0.850	-0.924	32.186	-0.161	-0.161	0.000	0.000	0.000	0.000
64	A	549	ALA	0	-0.065	-0.039	30.329	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	550	ILE	0	-0.067	-0.018	27.829	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	551	THR	0	0.049	0.027	27.320	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	552	ALA	0	0.040	0.029	27.284	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	553	GLY	0	0.008	-0.002	25.108	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	554	THR	0	0.011	-0.007	23.022	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	555	ALA	0	-0.033	-0.015	22.838	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	556	SER	0	-0.016	-0.007	22.658	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	557	VAL	0	0.023	0.008	17.425	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	558	VAL	0	-0.027	-0.004	17.931	-0.054	-0.054	0.000	0.000	0.000	0.000
74	A	559	ASN	0	-0.006	-0.021	18.234	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	560	LEU	0	-0.039	-0.011	17.332	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	561	THR	0	-0.060	-0.035	13.405	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	562	ALA	0	-0.038	-0.027	13.419	-0.064	-0.064	0.000	0.000	0.000	0.000
78	A	563	GLY	0	-0.050	-0.004	13.768	0.024	0.024	0.000	0.000	0.000	0.000
79	A	564	ASP	-1	-0.850	-0.919	10.057	-0.645	-0.645	0.000	0.000	0.000	0.000
80	A	565	PRO	0	-0.067	-0.026	5.985	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	566	ALA	0	-0.042	-0.025	7.356	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	567	GLU	-1	-0.883	-0.952	9.854	-0.463	-0.463	0.000	0.000	0.000	0.000
83	A	568	THR	0	-0.099	-0.045	10.822	0.024	0.024	0.000	0.000	0.000	0.000
84	A	569	ASP	-1	-0.838	-0.920	12.818	-0.525	-0.525	0.000	0.000	0.000	0.000
85	A	570	TYR	0	0.059	-0.003	8.427	-0.101	-0.101	0.000	0.000	0.000	0.000
86	A	571	THR	0	0.008	0.010	14.378	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	572	ALA	0	0.046	0.059	17.891	0.038	0.038	0.000	0.000	0.000	0.000
88	A	573	VAL	0	0.049	0.040	14.583	0.028	0.028	0.000	0.000	0.000	0.000
89	A	574	GLY	0	0.015	-0.011	17.374	0.024	0.024	0.000	0.000	0.000	0.000
90	A	575	CYS	0	-0.050	-0.034	18.560	0.050	0.050	0.000	0.000	0.000	0.000
91	A	576	ALA	0	-0.023	-0.014	20.776	0.034	0.034	0.000	0.000	0.000	0.000
92	A	577	VAL	0	-0.012	-0.012	18.283	0.026	0.026	0.000	0.000	0.000	0.000
93	A	578	THR	0	-0.004	-0.013	21.613	0.030	0.030	0.000	0.000	0.000	0.000
94	A	579	THR	0	-0.003	0.005	24.078	0.033	0.033	0.000	0.000	0.000	0.000
95	A	580	ILE	0	0.001	0.024	22.671	0.020	0.020	0.000	0.000	0.000	0.000
96	A	581	SER	0	-0.054	-0.028	24.613	0.029	0.029	0.000	0.000	0.000	0.000
97	A	582	SER	0	-0.057	-0.037	26.604	0.023	0.023	0.000	0.000	0.000	0.000
98	A	583	ASN	0	0.095	0.036	29.503	0.026	0.026	0.000	0.000	0.000	0.000
99	A	584	LEU	0	0.043	0.029	29.077	0.013	0.013	0.000	0.000	0.000	0.000
100	A	585	THR	0	-0.077	-0.045	30.389	0.016	0.016	0.000	0.000	0.000	0.000
101	A	586	GLU	-1	-0.990	-1.020	32.707	-0.162	-0.162	0.000	0.000	0.000	0.000
102	A	587	MET	0	0.054	0.050	33.976	0.008	0.008	0.000	0.000	0.000	0.000
103	A	588	SER	0	-0.023	-0.016	34.073	0.010	0.010	0.000	0.000	0.000	0.000
104	A	589	ARG	1	0.923	0.972	35.222	0.157	0.157	0.000	0.000	0.000	0.000
105	A	590	GLY	0	0.026	0.016	39.293	0.007	0.007	0.000	0.000	0.000	0.000
106	A	591	VAL	0	0.038	0.015	38.592	0.006	0.006	0.000	0.000	0.000	0.000
107	A	592	LYS	1	0.888	0.964	39.864	0.114	0.114	0.000	0.000	0.000	0.000
108	A	593	LEU	0	-0.034	-0.004	42.359	0.006	0.006	0.000	0.000	0.000	0.000
109	A	594	LEU	0	0.037	-0.002	43.674	0.006	0.006	0.000	0.000	0.000	0.000
110	A	595	ALA	0	0.019	-0.027	43.503	0.005	0.005	0.000	0.000	0.000	0.000
111	A	596	ALA	0	0.032	0.013	45.519	0.004	0.004	0.000	0.000	0.000	0.000
112	A	597	LEU	0	-0.071	-0.022	48.180	0.004	0.004	0.000	0.000	0.000	0.000
113	A	598	LEU	0	-0.059	-0.028	46.899	0.003	0.003	0.000	0.000	0.000	0.000
114	A	599	GLU	-1	-0.881	-0.920	48.861	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	600	ASP	-1	-0.964	-0.961	50.864	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	601	GLU	-1	-0.927	-0.981	53.996	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	602	GLY	0	-0.124	-0.048	53.750	0.003	0.003	0.000	0.000	0.000	0.000
118	A	603	GLY	0	0.039	0.013	53.448	0.002	0.002	0.000	0.000	0.000	0.000
119	A	604	ASN	0	0.001	0.001	48.854	0.002	0.002	0.000	0.000	0.000	0.000
120	A	605	GLY	0	0.033	-0.003	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	606	ARG	1	0.882	0.938	43.058	0.080	0.080	0.000	0.000	0.000	0.000
122	A	607	PRO	0	-0.015	-0.023	42.660	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	608	LEU	0	0.075	0.051	41.363	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	609	LEU	0	-0.042	-0.005	39.772	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	610	GLN	0	-0.052	-0.016	38.089	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	611	ALA	0	0.048	0.022	36.868	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	612	ALA	0	0.019	0.013	35.269	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	613	LYS	1	0.886	0.942	33.628	0.118	0.118	0.000	0.000	0.000	0.000
129	A	614	GLY	0	0.033	0.034	31.967	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	615	LEU	0	0.053	0.029	29.546	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	616	ALA	0	0.017	0.009	28.973	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	617	GLY	0	0.026	0.013	27.790	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	618	ALA	0	0.022	-0.002	26.373	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	619	VAL	0	-0.057	-0.024	24.840	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	620	SER	0	-0.022	-0.030	23.376	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	621	GLU	-1	-0.964	-0.984	21.245	-0.326	-0.326	0.000	0.000	0.000	0.000
137	A	622	LEU	0	-0.037	-0.001	20.212	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	623	LEU	0	-0.007	-0.016	18.923	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	624	ARG	1	0.888	0.940	17.325	0.255	0.255	0.000	0.000	0.000	0.000
140	A	625	SER	0	0.015	0.003	15.344	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	626	ALA	0	0.000	0.016	14.267	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	627	GLN	0	-0.035	-0.025	12.481	-0.227	-0.227	0.000	0.000	0.000	0.000
143	A	628	PRO	0	0.002	0.009	8.036	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	629	ALA	0	-0.067	-0.025	6.886	-0.555	-0.555	0.000	0.000	0.000	0.000
145	A	630	SER	0	-0.004	0.010	7.888	0.281	0.281	0.000	0.000	0.000	0.000
146	A	631	ALA	0	-0.014	-0.007	8.767	-0.134	-0.134	0.000	0.000	0.000	0.000
147	A	632	GLU	-1	-0.846	-0.884	9.762	-0.575	-0.575	0.000	0.000	0.000	0.000
148	A	633	PRO	0	-0.051	-0.072	11.913	0.077	0.077	0.000	0.000	0.000	0.000
149	A	634	ARG	1	1.022	0.985	12.853	0.571	0.571	0.000	0.000	0.000	0.000
150	A	635	GLN	0	-0.023	-0.027	14.369	0.000	0.000	0.000	0.000	0.000	0.000
151	A	636	ASN	0	-0.059	-0.021	16.050	0.040	0.040	0.000	0.000	0.000	0.000
152	A	637	LEU	0	0.075	0.042	15.806	0.022	0.022	0.000	0.000	0.000	0.000
153	A	638	LEU	0	-0.081	-0.039	17.700	0.030	0.030	0.000	0.000	0.000	0.000
154	A	639	GLN	0	0.025	0.011	20.306	0.015	0.015	0.000	0.000	0.000	0.000
155	A	640	ALA	0	0.020	0.019	20.598	0.019	0.019	0.000	0.000	0.000	0.000
156	A	641	ALA	0	0.047	0.022	21.727	0.011	0.011	0.000	0.000	0.000	0.000
157	A	642	GLY	0	0.017	-0.007	23.459	0.018	0.018	0.000	0.000	0.000	0.000
158	A	643	ASN	0	-0.016	-0.032	25.654	0.020	0.020	0.000	0.000	0.000	0.000
159	A	644	VAL	0	0.000	0.020	24.918	0.012	0.012	0.000	0.000	0.000	0.000
160	A	645	GLY	0	0.058	0.038	27.867	0.011	0.011	0.000	0.000	0.000	0.000
161	A	646	GLN	0	-0.088	-0.034	30.085	0.009	0.009	0.000	0.000	0.000	0.000
162	A	647	ALA	0	0.040	0.020	31.011	0.009	0.009	0.000	0.000	0.000	0.000
163	A	648	SER	0	-0.031	-0.022	31.055	0.004	0.004	0.000	0.000	0.000	0.000
164	A	649	GLY	0	0.001	-0.003	33.644	0.007	0.007	0.000	0.000	0.000	0.000
165	A	650	GLU	-1	-0.942	-0.973	35.603	-0.114	-0.114	0.000	0.000	0.000	0.000
166	A	651	LEU	0	-0.045	-0.025	35.659	0.006	0.006	0.000	0.000	0.000	0.000
167	A	652	LEU	0	0.032	0.001	36.885	0.006	0.006	0.000	0.000	0.000	0.000
168	A	653	GLN	0	0.018	0.010	39.634	0.003	0.003	0.000	0.000	0.000	0.000
169	A	654	GLN	0	-0.068	-0.018	41.001	0.008	0.008	0.000	0.000	0.000	0.000
170	A	655	ILE	0	-0.060	-0.031	40.834	0.004	0.004	0.000	0.000	0.000	0.000
171	A	656	GLY	0	-0.061	-0.033	44.128	0.002	0.002	0.000	0.000	0.000	0.000
172	A	657	GLU	-1	-0.890	-0.937	41.609	-0.097	-0.097	0.000	0.000	0.000	0.000
173	A	658	SER	0	-0.089	-0.064	40.937	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	659	ASP	-1	-0.859	-0.914	40.716	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	660	THR	0	-0.065	-0.046	39.331	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	661	ASP	-1	-0.906	-0.933	41.347	-0.080	-0.080	0.000	0.000	0.000	0.000
177	A	662	PRO	0	0.124	0.039	41.476	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	663	HIS	0	0.004	0.005	41.075	0.001	0.001	0.000	0.000	0.000	0.000
179	A	664	PHE	0	-0.086	-0.047	39.823	0.000	0.000	0.000	0.000	0.000	0.000
180	A	665	GLN	0	0.017	-0.003	36.834	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	666	ASP	-1	-0.953	-0.978	36.737	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	667	VAL	0	0.014	0.011	38.139	0.002	0.002	0.000	0.000	0.000	0.000
183	A	668	LEU	0	0.040	0.027	34.706	0.000	0.000	0.000	0.000	0.000	0.000
184	A	669	MET	0	-0.047	-0.014	31.620	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	670	GLN	0	0.002	-0.006	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	671	LEU	0	-0.052	-0.017	35.450	0.003	0.003	0.000	0.000	0.000	0.000
187	A	672	ALA	0	0.055	0.030	30.171	0.000	0.000	0.000	0.000	0.000	0.000
188	A	673	ASN	0	-0.043	-0.037	30.527	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	674	ALA	0	-0.028	-0.005	32.051	0.005	0.005	0.000	0.000	0.000	0.000
190	A	675	VAL	0	0.032	0.013	28.830	0.006	0.006	0.000	0.000	0.000	0.000
191	A	676	ALA	0	0.063	0.012	27.701	0.001	0.001	0.000	0.000	0.000	0.000
192	A	677	SER	0	-0.049	-0.017	28.668	0.007	0.007	0.000	0.000	0.000	0.000
193	A	678	ALA	0	-0.007	0.003	31.312	0.008	0.008	0.000	0.000	0.000	0.000
194	A	679	ALA	0	0.043	0.020	26.778	0.007	0.007	0.000	0.000	0.000	0.000
195	A	680	ALA	0	-0.030	0.003	27.375	0.005	0.005	0.000	0.000	0.000	0.000
196	A	681	ALA	0	-0.007	-0.006	28.415	0.011	0.011	0.000	0.000	0.000	0.000
197	A	682	LEU	0	0.009	0.000	27.468	0.010	0.010	0.000	0.000	0.000	0.000
198	A	683	VAL	0	0.020	-0.001	23.492	0.009	0.009	0.000	0.000	0.000	0.000
199	A	684	LEU	0	-0.011	0.004	26.319	0.013	0.013	0.000	0.000	0.000	0.000
200	A	685	LYS	1	0.829	0.895	28.989	0.047	0.047	0.000	0.000	0.000	0.000
201	A	686	ALA	0	0.079	0.044	26.119	0.006	0.006	0.000	0.000	0.000	0.000
202	A	687	LYS	1	0.946	0.986	26.553	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	688	SER	0	-0.070	-0.052	27.517	0.009	0.009	0.000	0.000	0.000	0.000
204	A	689	VAL	0	0.012	0.024	28.837	0.007	0.007	0.000	0.000	0.000	0.000
205	A	690	ALA	0	0.094	0.017	25.542	0.008	0.008	0.000	0.000	0.000	0.000
206	A	691	GLN	0	-0.152	-0.023	26.620	0.005	0.005	0.000	0.000	0.000	0.000
207	A	692	ARG	1	0.830	0.887	28.460	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	693	THR	0	-0.028	-0.014	26.492	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	694	GLU	-1	-0.915	-0.960	28.359	0.044	0.044	0.000	0.000	0.000	0.000
210	A	695	ASP	-1	-1.039	-1.024	27.938	0.111	0.111	0.000	0.000	0.000	0.000
211	A	696	SER	0	0.025	0.048	22.806	0.005	0.005	0.000	0.000	0.000	0.000
212	A	697	GLY	0	0.076	0.028	22.348	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	698	LEU	0	-0.105	-0.019	17.573	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	699	GLN	0	0.100	0.000	21.950	0.005	0.005	0.000	0.000	0.000	0.000
215	A	700	THR	0	-0.005	-0.011	17.758	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	701	GLN	0	0.056	0.026	17.997	0.002	0.002	0.000	0.000	0.000	0.000
217	A	702	VAL	0	0.057	0.019	19.868	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	703	ILE	0	-0.043	-0.014	17.720	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	704	ALA	0	-0.002	0.008	16.290	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	705	ALA	0	-0.001	0.003	17.997	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	706	ALA	0	0.001	-0.003	20.393	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	707	THR	0	-0.046	-0.036	16.520	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	708	GLN	0	0.044	0.030	15.190	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	709	CYS	0	0.012	0.013	18.758	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	710	ALA	0	0.010	0.019	21.104	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	711	LEU	0	0.001	-0.006	14.888	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	712	SER	0	0.019	0.008	19.453	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	713	THR	0	0.041	0.016	21.142	0.005	0.005	0.000	0.000	0.000	0.000
229	A	714	SER	0	-0.078	-0.053	21.021	0.007	0.007	0.000	0.000	0.000	0.000
230	A	715	GLN	0	-0.007	-0.008	19.593	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	716	LEU	0	0.043	0.040	22.156	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	717	VAL	0	-0.007	0.001	25.742	0.006	0.006	0.000	0.000	0.000	0.000
233	A	718	ALA	0	-0.011	0.001	23.189	0.007	0.007	0.000	0.000	0.000	0.000
234	A	719	CYS	0	0.034	0.010	23.708	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	720	THR	0	0.031	0.014	26.302	0.010	0.010	0.000	0.000	0.000	0.000
236	A	721	LYS	1	0.870	0.930	28.066	0.161	0.161	0.000	0.000	0.000	0.000
237	A	722	VAL	0	-0.031	-0.012	25.708	0.009	0.009	0.000	0.000	0.000	0.000
238	A	723	VAL	0	0.026	0.022	28.633	0.001	0.001	0.000	0.000	0.000	0.000
239	A	724	ALA	0	0.007	-0.009	31.005	0.010	0.010	0.000	0.000	0.000	0.000
240	A	725	PRO	0	-0.096	-0.040	32.693	0.007	0.007	0.000	0.000	0.000	0.000
241	A	726	THR	0	0.120	0.057	33.543	0.000	0.000	0.000	0.000	0.000	0.000
242	A	727	ILE	0	-0.062	0.012	33.965	0.007	0.007	0.000	0.000	0.000	0.000
243	A	728	SER	0	-0.035	-0.029	35.630	0.006	0.006	0.000	0.000	0.000	0.000
244	A	729	SER	0	-0.013	-0.013	33.700	0.002	0.002	0.000	0.000	0.000	0.000
245	A	730	PRO	0	0.052	0.032	34.707	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	731	VAL	0	0.072	0.020	29.319	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	732	CYS	0	-0.037	-0.013	29.813	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	733	GLN	0	0.013	0.006	30.203	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	734	GLU	-1	-0.932	-0.956	29.244	-0.173	-0.173	0.000	0.000	0.000	0.000
250	A	735	GLN	0	0.000	-0.009	24.653	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	736	LEU	0	0.003	0.013	26.583	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	737	VAL	0	0.020	-0.006	28.385	0.001	0.001	0.000	0.000	0.000	0.000
253	A	738	GLU	-1	-0.818	-0.852	22.670	-0.268	-0.268	0.000	0.000	0.000	0.000
254	A	739	ALA	0	0.039	0.011	23.860	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	740	GLY	0	-0.012	-0.002	24.899	0.006	0.006	0.000	0.000	0.000	0.000
256	A	741	ARG	1	0.748	0.831	21.581	0.259	0.259	0.000	0.000	0.000	0.000
257	A	742	LEU	0	-0.022	-0.005	19.918	0.005	0.005	0.000	0.000	0.000	0.000
258	A	743	VAL	0	0.057	0.034	22.981	0.008	0.008	0.000	0.000	0.000	0.000
259	A	744	ALA	0	-0.012	-0.004	25.201	0.012	0.012	0.000	0.000	0.000	0.000
260	A	745	LYS	1	0.973	0.992	18.490	0.261	0.261	0.000	0.000	0.000	0.000
261	A	746	ALA	0	-0.029	-0.010	21.677	0.007	0.007	0.000	0.000	0.000	0.000
262	A	747	VAL	0	-0.017	-0.012	22.821	0.019	0.019	0.000	0.000	0.000	0.000
263	A	748	GLU	-1	-0.886	-0.960	26.308	-0.097	-0.097	0.000	0.000	0.000	0.000
264	A	749	GLY	0	-0.056	-0.025	22.820	0.013	0.013	0.000	0.000	0.000	0.000
265	A	750	CYS	0	-0.048	-0.027	23.496	0.015	0.015	0.000	0.000	0.000	0.000
266	A	751	VAL	0	-0.013	-0.005	25.048	0.015	0.015	0.000	0.000	0.000	0.000
267	A	752	SER	0	-0.027	-0.011	25.200	0.012	0.012	0.000	0.000	0.000	0.000
268	A	753	ALA	0	0.004	0.006	22.880	0.011	0.011	0.000	0.000	0.000	0.000
269	A	754	SER	0	-0.007	-0.009	24.835	0.014	0.014	0.000	0.000	0.000	0.000
270	A	755	GLN	0	-0.034	-0.042	28.076	0.003	0.003	0.000	0.000	0.000	0.000
271	A	756	ALA	0	-0.004	0.045	26.173	0.004	0.004	0.000	0.000	0.000	0.000
272	A	757	ALA	0	-0.033	-0.017	27.243	0.009	0.009	0.000	0.000	0.000	0.000
273	A	758	THR	0	-0.088	-0.067	29.135	0.002	0.002	0.000	0.000	0.000	0.000
274	A	759	GLU	-1	-0.851	-0.929	32.622	0.002	0.002	0.000	0.000	0.000	0.000
275	A	760	ASP	-1	-0.834	-0.907	35.901	0.013	0.013	0.000	0.000	0.000	0.000
276	A	761	GLY	0	0.004	-0.021	38.085	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	762	GLN	0	-0.039	-0.069	33.563	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	763	LEU	0	0.020	0.033	33.430	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	764	LEU	0	0.012	0.030	34.817	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	765	ARG	1	0.882	0.966	34.705	0.007	0.007	0.000	0.000	0.000	0.000
281	A	766	GLY	0	0.070	0.046	32.084	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	767	VAL	0	0.087	0.033	32.708	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	768	GLY	0	0.038	0.032	34.416	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	769	ALA	0	-0.084	-0.058	32.015	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	770	ALA	0	0.070	0.025	31.244	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	771	ALA	0	0.001	0.007	32.289	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	772	THR	0	-0.076	-0.026	33.169	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	773	ALA	0	0.027	0.011	30.179	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	774	VAL	0	0.017	0.009	31.799	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	775	THR	0	-0.038	-0.011	33.225	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	776	GLN	0	-0.070	-0.054	33.887	0.002	0.002	0.000	0.000	0.000	0.000
292	A	777	ALA	0	0.065	0.019	31.314	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	778	LEU	0	-0.037	-0.002	33.270	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	779	ASN	0	-0.040	-0.030	36.080	0.001	0.001	0.000	0.000	0.000	0.000
295	A	780	GLU	-1	-0.910	-0.961	31.784	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	781	LEU	0	-0.021	0.000	31.062	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	782	LEU	0	-0.089	-0.025	34.919	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:486:PRO)