FMO DATABASE

FMODB ID: 94Q82

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3442297.738814
FMO2-HF: Nuclear repulsion	3335266.099441
FMO2-HF: Total energy	-107031.639374
FMO2-MP2: Total energy	-107341.878614

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.
-3.622	-2.048	0.034	-0.733	-0.875	0

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].
3	A	488	LEU	0	0.030	0.009	3.280	-2.092	-0.518	0.034	-0.733	-0.875
4	A	489	THR	0	0.008	-0.005	5.233	0.845	0.845	0.000	0.000	0.000
5	A	490	SER	0	0.044	-0.003	7.016	0.099	0.099	0.000	0.000	0.000
6	A	491	ALA	0	0.015	0.015	10.572	0.076	0.076	0.000	0.000	0.000
7	A	492	GLN	0	0.069	0.057	5.480	-0.214	-0.214	0.000	0.000	0.000
8	A	493	GLN	0	0.009	0.009	9.364	0.163	0.163	0.000	0.000	0.000
9	A	494	ALA	0	0.019	0.005	11.598	0.130	0.130	0.000	0.000	0.000
10	A	495	LEU	0	0.010	0.011	12.546	0.069	0.069	0.000	0.000	0.000
11	A	496	THR	0	0.005	-0.013	12.161	0.038	0.038	0.000	0.000	0.000
12	A	497	GLY	0	0.005	0.019	14.729	0.093	0.093	0.000	0.000	0.000
13	A	498	THR	0	-0.015	-0.005	17.487	0.074	0.074	0.000	0.000	0.000
14	A	499	ILE	0	0.025	0.023	14.980	0.063	0.063	0.000	0.000	0.000
15	A	500	ASN	0	-0.094	-0.045	16.737	0.029	0.029	0.000	0.000	0.000
16	A	501	SER	0	0.024	-0.001	19.749	0.048	0.048	0.000	0.000	0.000
17	A	502	SER	0	-0.017	-0.014	22.074	0.034	0.034	0.000	0.000	0.000
18	A	503	MET	0	-0.017	-0.010	19.877	0.022	0.022	0.000	0.000	0.000
19	A	504	GLN	0	-0.023	-0.005	23.029	0.014	0.014	0.000	0.000	0.000
20	A	505	ALA	0	0.004	-0.003	25.430	0.022	0.022	0.000	0.000	0.000
21	A	506	VAL	0	0.015	0.019	25.690	0.014	0.014	0.000	0.000	0.000
22	A	507	GLN	0	-0.014	-0.008	25.593	0.006	0.006	0.000	0.000	0.000
23	A	508	ALA	0	-0.050	-0.018	28.438	0.015	0.015	0.000	0.000	0.000
24	A	509	ALA	0	-0.005	0.004	31.102	0.011	0.011	0.000	0.000	0.000
25	A	510	GLN	0	0.070	0.015	28.176	0.016	0.016	0.000	0.000	0.000
26	A	511	ALA	0	-0.039	-0.011	32.502	0.010	0.010	0.000	0.000	0.000
27	A	512	THR	0	-0.060	-0.029	34.427	0.006	0.006	0.000	0.000	0.000
28	A	513	LEU	0	-0.048	-0.026	34.542	0.004	0.004	0.000	0.000	0.000
29	A	514	ASP	-1	-0.871	-0.916	37.225	-0.081	-0.081	0.000	0.000	0.000
30	A	515	ASP	-1	-0.801	-0.895	39.892	-0.055	-0.055	0.000	0.000	0.000
31	A	516	PHE	0	-0.007	-0.006	42.815	-0.005	-0.005	0.000	0.000	0.000
32	A	517	GLU	-1	-0.894	-0.933	43.338	-0.080	-0.080	0.000	0.000	0.000
33	A	518	THR	0	-0.009	-0.012	45.932	0.003	0.003	0.000	0.000	0.000
34	A	519	LEU	0	0.018	0.015	49.294	-0.001	-0.001	0.000	0.000	0.000
35	A	520	PRO	0	-0.065	-0.027	51.941	0.002	0.002	0.000	0.000	0.000
36	A	521	PRO	0	0.056	0.028	55.278	0.000	0.000	0.000	0.000	0.000
37	A	522	LEU	0	0.016	0.007	55.699	0.001	0.001	0.000	0.000	0.000
38	A	523	GLY	0	0.037	0.015	59.571	0.002	0.002	0.000	0.000	0.000
39	A	524	GLN	0	-0.025	-0.017	62.077	-0.003	-0.003	0.000	0.000	0.000
40	A	525	ASP	-1	-0.815	-0.886	63.099	-0.041	-0.041	0.000	0.000	0.000
41	A	526	ALA	0	0.026	-0.007	63.498	-0.001	-0.001	0.000	0.000	0.000
42	A	527	ALA	0	0.010	0.017	60.638	-0.001	-0.001	0.000	0.000	0.000
43	A	528	SER	0	0.027	-0.008	59.028	-0.002	-0.002	0.000	0.000	0.000
44	A	529	LYS	1	0.837	0.908	58.583	0.043	0.043	0.000	0.000	0.000
45	A	530	ALA	0	-0.041	-0.010	58.386	-0.001	-0.001	0.000	0.000	0.000
46	A	531	TRP	0	-0.025	-0.010	51.231	-0.002	-0.002	0.000	0.000	0.000
47	A	532	ARG	1	0.779	0.840	53.569	0.046	0.046	0.000	0.000	0.000
48	A	533	LYS	1	0.892	0.936	52.751	0.060	0.060	0.000	0.000	0.000
49	A	534	ASN	0	-0.054	-0.009	52.081	-0.001	-0.001	0.000	0.000	0.000
50	A	535	LYS	1	0.926	0.939	49.128	0.068	0.068	0.000	0.000	0.000
51	A	536	MET	0	-0.023	0.019	48.321	-0.003	-0.003	0.000	0.000	0.000
52	A	537	ASP	-1	-0.841	-0.928	47.741	-0.070	-0.070	0.000	0.000	0.000
53	A	538	GLU	-1	-0.799	-0.875	46.472	-0.075	-0.075	0.000	0.000	0.000
54	A	539	SER	0	0.041	0.010	43.718	-0.004	-0.004	0.000	0.000	0.000
55	A	540	LYS	1	0.875	0.956	42.891	0.069	0.069	0.000	0.000	0.000
56	A	541	HIS	0	-0.004	-0.010	43.100	-0.004	-0.004	0.000	0.000	0.000
57	A	542	GLU	-1	-0.995	-0.988	40.456	-0.106	-0.106	0.000	0.000	0.000
58	A	543	ILE	0	-0.015	-0.008	38.122	-0.007	-0.007	0.000	0.000	0.000
59	A	544	HIS	0	-0.005	-0.009	37.515	-0.011	-0.011	0.000	0.000	0.000
60	A	545	SER	0	-0.010	-0.004	37.164	-0.007	-0.007	0.000	0.000	0.000
61	A	546	GLN	0	0.013	-0.011	34.461	-0.006	-0.006	0.000	0.000	0.000
62	A	547	VAL	0	-0.009	-0.018	32.936	-0.013	-0.013	0.000	0.000	0.000
63	A	548	ASP	-1	-0.800	-0.889	32.500	-0.152	-0.152	0.000	0.000	0.000
64	A	549	ALA	0	-0.029	-0.017	30.752	-0.011	-0.011	0.000	0.000	0.000
65	A	550	ILE	0	-0.052	-0.017	28.182	-0.021	-0.021	0.000	0.000	0.000
66	A	551	THR	0	0.039	0.027	27.634	-0.017	-0.017	0.000	0.000	0.000
67	A	552	ALA	0	0.095	0.052	27.559	-0.015	-0.015	0.000	0.000	0.000
68	A	553	GLY	0	0.002	-0.003	25.413	-0.019	-0.019	0.000	0.000	0.000
69	A	554	THR	0	-0.049	-0.041	23.338	-0.030	-0.030	0.000	0.000	0.000
70	A	555	ALA	0	-0.026	-0.009	23.100	-0.018	-0.018	0.000	0.000	0.000
71	A	556	SER	0	0.007	0.003	22.887	-0.027	-0.027	0.000	0.000	0.000
72	A	557	VAL	0	0.006	-0.004	17.865	-0.037	-0.037	0.000	0.000	0.000
73	A	558	VAL	0	-0.008	0.011	18.188	-0.055	-0.055	0.000	0.000	0.000
74	A	559	ASN	0	0.019	-0.007	18.421	-0.037	-0.037	0.000	0.000	0.000
75	A	560	LEU	0	-0.037	-0.003	17.572	-0.025	-0.025	0.000	0.000	0.000
76	A	561	THR	0	-0.065	-0.052	13.768	-0.049	-0.049	0.000	0.000	0.000
77	A	562	ALA	0	-0.036	-0.023	13.586	-0.062	-0.062	0.000	0.000	0.000
78	A	563	GLY	0	-0.053	-0.008	13.851	0.014	0.014	0.000	0.000	0.000
79	A	564	ASP	-1	-0.872	-0.929	9.964	-0.720	-0.720	0.000	0.000	0.000
80	A	565	PRO	0	-0.055	-0.030	6.047	0.000	0.000	0.000	0.000	0.000
81	A	566	ALA	0	-0.029	-0.006	7.545	-0.139	-0.139	0.000	0.000	0.000
82	A	567	GLU	-1	-0.913	-0.965	9.988	-0.530	-0.530	0.000	0.000	0.000
83	A	568	THR	0	-0.110	-0.053	11.189	-0.004	-0.004	0.000	0.000	0.000
84	A	569	ASP	-1	-0.810	-0.900	13.013	-0.517	-0.517	0.000	0.000	0.000
85	A	570	TYR	0	0.047	-0.023	8.838	-0.127	-0.127	0.000	0.000	0.000
86	A	571	THR	0	0.015	0.011	14.715	0.000	0.000	0.000	0.000	0.000
87	A	572	ALA	0	0.041	0.053	18.243	0.040	0.040	0.000	0.000	0.000
88	A	573	VAL	0	0.037	0.026	14.777	0.029	0.029	0.000	0.000	0.000
89	A	574	GLY	0	0.020	0.002	17.756	0.028	0.028	0.000	0.000	0.000
90	A	575	CYS	0	-0.037	-0.026	18.946	0.050	0.050	0.000	0.000	0.000
91	A	576	ALA	0	-0.020	-0.010	21.076	0.034	0.034	0.000	0.000	0.000
92	A	577	VAL	0	-0.007	-0.015	18.865	0.027	0.027	0.000	0.000	0.000
93	A	578	THR	0	-0.001	-0.004	21.993	0.030	0.030	0.000	0.000	0.000
94	A	579	THR	0	-0.016	0.000	24.479	0.031	0.031	0.000	0.000	0.000
95	A	580	ILE	0	0.000	0.023	22.827	0.019	0.019	0.000	0.000	0.000
96	A	581	SER	0	-0.017	-0.016	25.020	0.026	0.026	0.000	0.000	0.000
97	A	582	SER	0	-0.037	-0.031	27.002	0.020	0.020	0.000	0.000	0.000
98	A	583	ASN	0	0.066	0.016	29.890	0.025	0.025	0.000	0.000	0.000
99	A	584	LEU	0	0.038	0.034	29.535	0.012	0.012	0.000	0.000	0.000
100	A	585	THR	0	-0.055	-0.033	30.687	0.015	0.015	0.000	0.000	0.000
101	A	586	GLU	-1	-0.997	-1.019	33.112	-0.137	-0.137	0.000	0.000	0.000
102	A	587	MET	0	0.032	0.047	34.452	0.007	0.007	0.000	0.000	0.000
103	A	588	SER	0	-0.009	-0.024	34.322	0.009	0.009	0.000	0.000	0.000
104	A	589	ARG	1	0.920	0.967	35.713	0.131	0.131	0.000	0.000	0.000
105	A	590	GLY	0	0.040	0.021	39.686	0.006	0.006	0.000	0.000	0.000
106	A	591	VAL	0	0.026	0.013	38.767	0.005	0.005	0.000	0.000	0.000
107	A	592	LYS	1	0.837	0.919	40.054	0.088	0.088	0.000	0.000	0.000
108	A	593	LEU	0	-0.031	-0.010	42.531	0.005	0.005	0.000	0.000	0.000
109	A	594	LEU	0	0.035	0.009	43.667	0.005	0.005	0.000	0.000	0.000
110	A	595	ALA	0	0.008	-0.013	43.571	0.004	0.004	0.000	0.000	0.000
111	A	596	ALA	0	0.024	0.009	45.701	0.003	0.003	0.000	0.000	0.000
112	A	597	LEU	0	-0.036	-0.015	48.295	0.004	0.004	0.000	0.000	0.000
113	A	598	LEU	0	-0.071	-0.043	47.296	0.002	0.002	0.000	0.000	0.000
114	A	599	GLU	-1	-0.807	-0.895	48.858	-0.053	-0.053	0.000	0.000	0.000
115	A	600	ASP	-1	-0.954	-0.958	50.881	-0.049	-0.049	0.000	0.000	0.000
116	A	601	GLU	-1	-0.792	-0.877	54.060	-0.046	-0.046	0.000	0.000	0.000
117	A	602	GLY	0	-0.116	-0.043	53.962	0.002	0.002	0.000	0.000	0.000
118	A	603	GLY	0	0.051	0.020	53.629	0.002	0.002	0.000	0.000	0.000
119	A	604	ASN	0	-0.081	-0.044	49.254	0.002	0.002	0.000	0.000	0.000
120	A	605	GLY	0	0.047	0.006	47.507	-0.001	-0.001	0.000	0.000	0.000
121	A	606	ARG	1	0.797	0.894	43.261	0.059	0.059	0.000	0.000	0.000
122	A	607	PRO	0	0.011	-0.014	42.794	-0.003	-0.003	0.000	0.000	0.000
123	A	608	LEU	0	0.044	0.035	41.566	-0.004	-0.004	0.000	0.000	0.000
124	A	609	LEU	0	-0.025	0.006	39.809	-0.006	-0.006	0.000	0.000	0.000
125	A	610	GLN	0	-0.060	-0.019	38.103	-0.003	-0.003	0.000	0.000	0.000
126	A	611	ALA	0	0.026	0.006	36.994	-0.005	-0.005	0.000	0.000	0.000
127	A	612	ALA	0	0.032	0.016	35.490	-0.008	-0.008	0.000	0.000	0.000
128	A	613	LYS	1	0.799	0.894	33.594	0.084	0.084	0.000	0.000	0.000
129	A	614	GLY	0	0.027	0.029	32.017	-0.007	-0.007	0.000	0.000	0.000
130	A	615	LEU	0	0.048	0.024	30.068	-0.010	-0.010	0.000	0.000	0.000
131	A	616	ALA	0	0.027	0.017	29.167	-0.016	-0.016	0.000	0.000	0.000
132	A	617	GLY	0	0.019	0.014	27.826	-0.016	-0.016	0.000	0.000	0.000
133	A	618	ALA	0	0.027	0.003	26.457	-0.013	-0.013	0.000	0.000	0.000
134	A	619	VAL	0	-0.053	-0.026	25.114	-0.024	-0.024	0.000	0.000	0.000
135	A	620	SER	0	-0.024	-0.037	23.542	-0.026	-0.026	0.000	0.000	0.000
136	A	621	GLU	-1	-0.858	-0.910	21.752	-0.224	-0.224	0.000	0.000	0.000
137	A	622	LEU	0	-0.026	0.004	20.016	-0.028	-0.028	0.000	0.000	0.000
138	A	623	LEU	0	-0.016	-0.020	19.230	-0.047	-0.047	0.000	0.000	0.000
139	A	624	ARG	1	0.788	0.859	16.970	0.177	0.177	0.000	0.000	0.000
140	A	625	SER	0	-0.034	-0.055	15.487	-0.025	-0.025	0.000	0.000	0.000
141	A	626	ALA	0	0.010	0.027	14.727	-0.057	-0.057	0.000	0.000	0.000
142	A	627	GLN	0	-0.030	-0.026	12.494	-0.165	-0.165	0.000	0.000	0.000
143	A	628	PRO	0	0.004	0.005	8.475	-0.042	-0.042	0.000	0.000	0.000
144	A	629	ALA	0	-0.074	-0.029	6.801	-0.505	-0.505	0.000	0.000	0.000
145	A	630	SER	0	-0.030	-0.016	7.819	0.332	0.332	0.000	0.000	0.000
146	A	631	ALA	0	-0.007	-0.005	9.027	-0.140	-0.140	0.000	0.000	0.000
147	A	632	GLU	-1	-0.807	-0.849	10.162	-0.499	-0.499	0.000	0.000	0.000
148	A	633	PRO	0	-0.026	-0.031	12.250	0.065	0.065	0.000	0.000	0.000
149	A	634	ARG	1	0.972	0.950	13.393	0.526	0.526	0.000	0.000	0.000
150	A	635	GLN	0	-0.009	-0.026	14.952	-0.003	-0.003	0.000	0.000	0.000
151	A	636	ASN	0	-0.036	-0.011	16.771	0.063	0.063	0.000	0.000	0.000
152	A	637	LEU	0	0.022	0.020	15.446	0.018	0.018	0.000	0.000	0.000
153	A	638	LEU	0	-0.071	-0.037	18.374	0.025	0.025	0.000	0.000	0.000
154	A	639	GLN	0	0.036	0.022	20.965	0.021	0.021	0.000	0.000	0.000
155	A	640	ALA	0	0.018	0.014	21.159	0.017	0.017	0.000	0.000	0.000
156	A	641	ALA	0	0.047	0.029	22.057	0.009	0.009	0.000	0.000	0.000
157	A	642	GLY	0	0.018	0.002	23.875	0.016	0.016	0.000	0.000	0.000
158	A	643	ASN	0	-0.019	-0.029	26.287	0.020	0.020	0.000	0.000	0.000
159	A	644	VAL	0	-0.008	0.011	25.442	0.011	0.011	0.000	0.000	0.000
160	A	645	GLY	0	0.056	0.041	28.261	0.009	0.009	0.000	0.000	0.000
161	A	646	GLN	0	-0.139	-0.062	30.425	0.006	0.006	0.000	0.000	0.000
162	A	647	ALA	0	0.021	0.013	31.359	0.008	0.008	0.000	0.000	0.000
163	A	648	SER	0	-0.024	-0.021	31.336	0.003	0.003	0.000	0.000	0.000
164	A	649	GLY	0	0.009	-0.002	33.934	0.006	0.006	0.000	0.000	0.000
165	A	650	GLU	-1	-0.905	-0.948	36.029	-0.096	-0.096	0.000	0.000	0.000
166	A	651	LEU	0	-0.021	-0.018	35.854	0.006	0.006	0.000	0.000	0.000
167	A	652	LEU	0	0.036	0.012	36.959	0.006	0.006	0.000	0.000	0.000
168	A	653	GLN	0	-0.001	0.003	39.934	0.004	0.004	0.000	0.000	0.000
169	A	654	GLN	0	-0.067	-0.014	41.335	0.008	0.008	0.000	0.000	0.000
170	A	655	ILE	0	-0.050	-0.027	41.126	0.004	0.004	0.000	0.000	0.000
171	A	656	GLY	0	-0.049	-0.024	44.445	0.001	0.001	0.000	0.000	0.000
172	A	657	GLU	-1	-0.903	-0.957	42.082	-0.083	-0.083	0.000	0.000	0.000
173	A	658	SER	0	-0.069	-0.054	41.231	-0.004	-0.004	0.000	0.000	0.000
174	A	659	ASP	-1	-0.856	-0.912	41.143	-0.095	-0.095	0.000	0.000	0.000
175	A	660	THR	0	-0.066	-0.023	38.858	-0.002	-0.002	0.000	0.000	0.000
176	A	661	ASP	-1	-0.859	-0.915	41.572	-0.073	-0.073	0.000	0.000	0.000
177	A	662	PRO	0	0.123	0.042	41.826	-0.003	-0.003	0.000	0.000	0.000
178	A	663	HIS	0	-0.018	0.003	41.603	0.002	0.002	0.000	0.000	0.000
179	A	664	PHE	0	-0.091	-0.051	40.192	0.000	0.000	0.000	0.000	0.000
180	A	665	GLN	0	-0.011	-0.021	37.242	-0.007	-0.007	0.000	0.000	0.000
181	A	666	ASP	-1	-0.909	-0.957	37.180	-0.086	-0.086	0.000	0.000	0.000
182	A	667	VAL	0	-0.024	-0.009	38.692	0.001	0.001	0.000	0.000	0.000
183	A	668	LEU	0	0.037	0.016	35.057	-0.001	-0.001	0.000	0.000	0.000
184	A	669	MET	0	-0.008	0.006	32.483	-0.010	-0.010	0.000	0.000	0.000
185	A	670	GLN	0	0.004	0.003	34.182	-0.002	-0.002	0.000	0.000	0.000
186	A	671	LEU	0	-0.052	-0.013	35.881	0.002	0.002	0.000	0.000	0.000
187	A	672	ALA	0	0.053	0.029	30.675	-0.002	-0.002	0.000	0.000	0.000
188	A	673	ASN	0	-0.051	-0.047	30.998	-0.006	-0.006	0.000	0.000	0.000
189	A	674	ALA	0	-0.031	-0.006	32.464	0.004	0.004	0.000	0.000	0.000
190	A	675	VAL	0	0.012	0.012	29.100	0.004	0.004	0.000	0.000	0.000
191	A	676	ALA	0	0.059	0.016	28.054	-0.001	-0.001	0.000	0.000	0.000
192	A	677	SER	0	-0.030	-0.015	28.904	0.005	0.005	0.000	0.000	0.000
193	A	678	ALA	0	-0.010	-0.001	31.549	0.006	0.006	0.000	0.000	0.000
194	A	679	ALA	0	0.047	0.021	26.869	0.005	0.005	0.000	0.000	0.000
195	A	680	ALA	0	-0.026	0.006	27.477	0.003	0.003	0.000	0.000	0.000
196	A	681	ALA	0	-0.013	-0.007	28.529	0.009	0.009	0.000	0.000	0.000
197	A	682	LEU	0	-0.003	-0.004	27.576	0.009	0.009	0.000	0.000	0.000
198	A	683	VAL	0	0.021	-0.008	23.671	0.007	0.007	0.000	0.000	0.000
199	A	684	LEU	0	-0.007	0.011	26.288	0.011	0.011	0.000	0.000	0.000
200	A	685	LYS	1	0.794	0.873	28.911	0.062	0.062	0.000	0.000	0.000
201	A	686	ALA	0	0.065	0.033	25.980	0.006	0.006	0.000	0.000	0.000
202	A	687	LYS	1	0.914	0.961	26.318	0.008	0.008	0.000	0.000	0.000
203	A	688	SER	0	-0.092	-0.054	27.273	0.009	0.009	0.000	0.000	0.000
204	A	689	VAL	0	0.018	0.014	28.936	0.007	0.007	0.000	0.000	0.000
205	A	690	ALA	0	0.108	0.039	25.231	0.007	0.007	0.000	0.000	0.000
206	A	691	GLN	0	-0.127	-0.013	26.555	0.005	0.005	0.000	0.000	0.000
207	A	692	ARG	1	0.790	0.843	28.369	0.009	0.009	0.000	0.000	0.000
208	A	693	THR	0	-0.036	-0.007	26.392	-0.003	-0.003	0.000	0.000	0.000
209	A	694	GLU	-1	-0.921	-0.966	28.449	0.009	0.009	0.000	0.000	0.000
210	A	695	ASP	-1	-1.020	-1.021	27.533	0.060	0.060	0.000	0.000	0.000
211	A	696	SER	0	0.006	0.036	22.836	-0.001	-0.001	0.000	0.000	0.000
212	A	697	GLY	0	0.082	0.042	22.297	-0.008	-0.008	0.000	0.000	0.000
213	A	698	LEU	0	-0.039	-0.026	17.694	-0.007	-0.007	0.000	0.000	0.000
214	A	699	GLN	0	0.070	0.008	21.917	0.003	0.003	0.000	0.000	0.000
215	A	700	THR	0	0.005	-0.010	17.251	-0.002	-0.002	0.000	0.000	0.000
216	A	701	GLN	0	0.011	0.024	17.643	-0.012	-0.012	0.000	0.000	0.000
217	A	702	VAL	0	0.037	0.010	19.839	-0.020	-0.020	0.000	0.000	0.000
218	A	703	ILE	0	-0.006	0.000	18.273	-0.009	-0.009	0.000	0.000	0.000
219	A	704	ALA	0	-0.008	0.016	16.143	-0.014	-0.014	0.000	0.000	0.000
220	A	705	ALA	0	0.008	0.010	17.768	-0.031	-0.031	0.000	0.000	0.000
221	A	706	ALA	0	0.002	-0.002	20.348	-0.013	-0.013	0.000	0.000	0.000
222	A	707	THR	0	-0.041	-0.042	16.426	0.003	0.003	0.000	0.000	0.000
223	A	708	GLN	0	0.036	0.025	15.648	0.000	0.000	0.000	0.000	0.000
224	A	709	CYS	0	0.035	0.018	18.839	-0.006	-0.006	0.000	0.000	0.000
225	A	710	ALA	0	-0.012	0.012	21.145	-0.004	-0.004	0.000	0.000	0.000
226	A	711	LEU	0	0.002	0.001	15.202	0.000	0.000	0.000	0.000	0.000
227	A	712	SER	0	0.021	0.008	19.749	-0.009	-0.009	0.000	0.000	0.000
228	A	713	THR	0	0.007	-0.010	21.465	0.009	0.009	0.000	0.000	0.000
229	A	714	SER	0	-0.044	-0.030	21.417	0.011	0.011	0.000	0.000	0.000
230	A	715	GLN	0	-0.012	0.001	19.222	-0.029	-0.029	0.000	0.000	0.000
231	A	716	LEU	0	0.024	0.027	22.551	-0.002	-0.002	0.000	0.000	0.000
232	A	717	VAL	0	-0.006	0.002	26.020	0.007	0.007	0.000	0.000	0.000
233	A	718	ALA	0	-0.024	0.000	23.627	0.008	0.008	0.000	0.000	0.000
234	A	719	CYS	0	0.024	-0.002	24.317	-0.005	-0.005	0.000	0.000	0.000
235	A	720	THR	0	0.041	0.021	26.495	0.003	0.003	0.000	0.000	0.000
236	A	721	LYS	1	0.886	0.936	28.608	0.144	0.144	0.000	0.000	0.000
237	A	722	VAL	0	-0.037	-0.019	25.599	0.009	0.009	0.000	0.000	0.000
238	A	723	VAL	0	0.022	0.008	28.711	0.002	0.002	0.000	0.000	0.000
239	A	724	ALA	0	-0.005	0.000	31.228	0.009	0.009	0.000	0.000	0.000
240	A	725	PRO	0	-0.099	-0.037	32.938	0.006	0.006	0.000	0.000	0.000
241	A	726	THR	0	0.035	0.019	33.758	0.002	0.002	0.000	0.000	0.000
242	A	727	ILE	0	-0.010	0.014	33.853	0.006	0.006	0.000	0.000	0.000
243	A	728	SER	0	-0.047	-0.007	35.849	0.006	0.006	0.000	0.000	0.000
244	A	729	SER	0	-0.029	-0.047	34.405	0.000	0.000	0.000	0.000	0.000
245	A	730	PRO	0	0.006	0.009	34.946	-0.004	-0.004	0.000	0.000	0.000
246	A	731	VAL	0	0.071	0.023	29.528	-0.006	-0.006	0.000	0.000	0.000
247	A	732	CYS	0	-0.035	-0.014	30.047	-0.015	-0.015	0.000	0.000	0.000
248	A	733	GLN	0	0.001	0.002	30.409	-0.007	-0.007	0.000	0.000	0.000
249	A	734	GLU	-1	-0.927	-0.958	29.719	-0.178	-0.178	0.000	0.000	0.000
250	A	735	GLN	0	-0.024	-0.018	24.584	-0.026	-0.026	0.000	0.000	0.000
251	A	736	LEU	0	0.021	0.021	26.747	-0.013	-0.013	0.000	0.000	0.000
252	A	737	VAL	0	0.029	-0.004	28.512	-0.001	-0.001	0.000	0.000	0.000
253	A	738	GLU	-1	-0.816	-0.847	23.025	-0.274	-0.274	0.000	0.000	0.000
254	A	739	ALA	0	0.007	-0.004	23.955	-0.016	-0.016	0.000	0.000	0.000
255	A	740	GLY	0	0.017	0.007	25.005	0.004	0.004	0.000	0.000	0.000
256	A	741	ARG	1	0.755	0.836	21.992	0.269	0.269	0.000	0.000	0.000
257	A	742	LEU	0	-0.027	-0.007	19.787	-0.001	-0.001	0.000	0.000	0.000
258	A	743	VAL	0	0.056	0.030	23.009	0.004	0.004	0.000	0.000	0.000
259	A	744	ALA	0	-0.003	0.002	25.229	0.010	0.010	0.000	0.000	0.000
260	A	745	LYS	1	0.978	0.994	18.913	0.293	0.293	0.000	0.000	0.000
261	A	746	ALA	0	-0.030	-0.011	21.901	0.002	0.002	0.000	0.000	0.000
262	A	747	VAL	0	-0.021	-0.015	23.031	0.016	0.016	0.000	0.000	0.000
263	A	748	GLU	-1	-0.873	-0.948	26.500	-0.118	-0.118	0.000	0.000	0.000
264	A	749	GLY	0	-0.063	-0.028	22.939	0.011	0.011	0.000	0.000	0.000
265	A	750	CYS	0	-0.019	-0.017	23.576	0.010	0.010	0.000	0.000	0.000
266	A	751	VAL	0	-0.028	-0.010	25.159	0.015	0.015	0.000	0.000	0.000
267	A	752	SER	0	-0.003	0.002	25.436	0.007	0.007	0.000	0.000	0.000
268	A	753	ALA	0	-0.022	-0.007	22.977	0.010	0.010	0.000	0.000	0.000
269	A	754	SER	0	-0.013	-0.016	24.842	0.014	0.014	0.000	0.000	0.000
270	A	755	GLN	0	-0.041	-0.027	28.087	0.004	0.004	0.000	0.000	0.000
271	A	756	ALA	0	-0.012	0.027	26.106	0.005	0.005	0.000	0.000	0.000
272	A	757	ALA	0	-0.016	-0.010	27.122	0.008	0.008	0.000	0.000	0.000
273	A	758	THR	0	-0.054	-0.065	29.061	0.005	0.005	0.000	0.000	0.000
274	A	759	GLU	-1	-0.896	-0.939	32.569	-0.023	-0.023	0.000	0.000	0.000
275	A	760	ASP	-1	-0.759	-0.844	35.878	-0.009	-0.009	0.000	0.000	0.000
276	A	761	GLY	0	-0.013	-0.018	38.018	-0.003	-0.003	0.000	0.000	0.000
277	A	762	GLN	0	-0.065	-0.068	33.266	-0.002	-0.002	0.000	0.000	0.000
278	A	763	LEU	0	0.059	0.046	33.601	-0.005	-0.005	0.000	0.000	0.000
279	A	764	LEU	0	0.014	0.008	34.802	-0.005	-0.005	0.000	0.000	0.000
280	A	765	ARG	1	0.881	0.962	34.860	0.024	0.024	0.000	0.000	0.000
281	A	766	GLY	0	0.080	0.052	31.954	-0.004	-0.004	0.000	0.000	0.000
282	A	767	VAL	0	0.078	0.028	32.604	-0.005	-0.005	0.000	0.000	0.000
283	A	768	GLY	0	0.048	0.041	34.529	-0.003	-0.003	0.000	0.000	0.000
284	A	769	ALA	0	-0.068	-0.036	32.060	-0.001	-0.001	0.000	0.000	0.000
285	A	770	ALA	0	0.035	0.017	31.264	-0.004	-0.004	0.000	0.000	0.000
286	A	771	ALA	0	0.012	0.011	32.333	-0.005	-0.005	0.000	0.000	0.000
287	A	772	THR	0	-0.036	-0.013	33.711	-0.002	-0.002	0.000	0.000	0.000
288	A	773	ALA	0	0.033	0.015	30.327	-0.001	-0.001	0.000	0.000	0.000
289	A	774	VAL	0	0.027	0.003	31.651	-0.004	-0.004	0.000	0.000	0.000
290	A	775	THR	0	-0.046	-0.019	33.377	0.000	0.000	0.000	0.000	0.000
291	A	776	GLN	0	-0.091	-0.059	34.287	0.002	0.002	0.000	0.000	0.000
292	A	777	ALA	0	0.069	0.019	31.512	-0.001	-0.001	0.000	0.000	0.000
293	A	778	LEU	0	-0.045	-0.006	33.432	-0.004	-0.004	0.000	0.000	0.000
294	A	779	ASN	0	-0.039	-0.027	36.108	0.002	0.002	0.000	0.000	0.000
295	A	780	GLU	-1	-0.835	-0.939	31.624	-0.141	-0.141	0.000	0.000	0.000
296	A	781	LEU	0	-0.045	-0.008	30.996	-0.004	-0.004	0.000	0.000	0.000
297	A	782	LEU	0	-0.071	-0.021	35.008	0.002	0.002	0.000	0.000	0.000

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