FMO DATABASE

FMODB ID: 17J7Z

Calculation Name: 5J8J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J8J

Chain ID: A

ChEMBL ID:

UniProt ID: P53973

Base Structure: X-ray

Registration Date: 2023-06-21

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3367022.632181
FMO2-HF: Nuclear repulsion	3267515.323113
FMO2-HF: Total energy	-99507.309068
FMO2-MP2: Total energy	-99800.697695

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:450:HIS)

Summations of interaction energy for fragment #1(A:450:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.178	0.315	-0.02	-0.588	-0.885	0.003

Interaction energy analysis for fragmet #1(A:450:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	452	HIS	0	0.028	0.015	3.807	-1.761	-0.268	-0.020	-0.588	-0.885	0.003
4	A	453	HIS	0	0.064	0.017	6.045	0.614	0.614	0.000	0.000	0.000	0.000
5	A	454	GLY	0	0.026	0.012	8.299	0.048	0.048	0.000	0.000	0.000	0.000
6	A	455	SER	0	0.046	0.008	10.975	0.004	0.004	0.000	0.000	0.000	0.000
7	A	456	MET	0	0.002	0.004	11.883	0.002	0.002	0.000	0.000	0.000	0.000
8	A	457	LEU	0	-0.002	-0.001	10.774	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	458	GLN	0	0.058	0.037	14.223	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	459	LYS	1	0.937	0.969	16.837	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	460	ALA	0	0.015	0.007	16.615	0.005	0.005	0.000	0.000	0.000	0.000
12	A	461	ILE	0	0.000	0.002	16.913	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	462	ARG	1	0.758	0.855	20.024	0.019	0.019	0.000	0.000	0.000	0.000
14	A	463	GLN	0	0.004	0.003	21.115	0.013	0.013	0.000	0.000	0.000	0.000
15	A	464	GLN	0	0.026	0.016	21.961	0.007	0.007	0.000	0.000	0.000	0.000
16	A	465	GLN	0	-0.027	-0.020	24.104	0.010	0.010	0.000	0.000	0.000	0.000
17	A	466	GLN	0	0.020	0.013	26.245	0.005	0.005	0.000	0.000	0.000	0.000
18	A	467	HIS	0	-0.056	-0.029	25.515	0.014	0.014	0.000	0.000	0.000	0.000
19	A	468	TYR	0	0.051	0.041	28.332	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	469	LEU	0	0.033	0.008	30.219	0.001	0.001	0.000	0.000	0.000	0.000
21	A	470	SER	0	-0.072	-0.013	31.839	0.004	0.004	0.000	0.000	0.000	0.000
22	A	471	ASP	-1	-0.912	-0.961	31.675	0.023	0.023	0.000	0.000	0.000	0.000
23	A	472	GLU	-1	-0.984	-0.992	33.565	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	473	PHE	0	-0.059	-0.048	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	474	ASN	0	-0.070	-0.017	36.790	0.005	0.005	0.000	0.000	0.000	0.000
26	A	475	PHE	0	-0.019	-0.027	33.781	0.001	0.001	0.000	0.000	0.000	0.000
27	A	476	VAL	0	-0.010	-0.004	34.745	0.007	0.007	0.000	0.000	0.000	0.000
28	A	477	THR	0	-0.011	-0.015	31.419	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	478	LEU	0	0.032	0.011	33.581	0.001	0.001	0.000	0.000	0.000	0.000
30	A	479	PRO	0	-0.012	0.000	33.947	0.001	0.001	0.000	0.000	0.000	0.000
31	A	480	LEU	0	0.044	0.030	31.143	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	481	VAL	0	0.044	0.027	32.767	0.007	0.007	0.000	0.000	0.000	0.000
33	A	482	SER	0	-0.106	-0.070	33.962	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	483	MET	0	0.061	0.025	30.391	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	484	ASP	-1	-0.960	-0.949	26.404	0.149	0.149	0.000	0.000	0.000	0.000
36	A	485	LEU	0	-0.034	-0.032	25.181	0.000	0.000	0.000	0.000	0.000	0.000
37	A	486	PRO	0	-0.034	-0.013	22.948	0.009	0.009	0.000	0.000	0.000	0.000
38	A	487	ASP	-1	-0.824	-0.912	25.901	0.099	0.099	0.000	0.000	0.000	0.000
39	A	488	ASN	0	-0.096	-0.044	24.129	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	489	THR	0	0.012	0.005	26.922	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	490	VAL	0	0.013	0.007	27.892	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	491	LEU	0	-0.008	0.002	28.922	0.011	0.011	0.000	0.000	0.000	0.000
43	A	492	CYS	0	-0.027	-0.010	32.838	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	493	THR	0	0.025	0.046	36.463	0.003	0.003	0.000	0.000	0.000	0.000
45	A	494	PRO	0	0.052	0.016	39.337	0.003	0.003	0.000	0.000	0.000	0.000
46	A	495	ASN	0	-0.032	-0.027	41.437	0.000	0.000	0.000	0.000	0.000	0.000
47	A	496	ILE	0	0.000	0.014	40.261	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	497	SER	0	-0.013	-0.025	43.072	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	498	GLU	-1	-0.950	-0.972	45.537	0.012	0.012	0.000	0.000	0.000	0.000
50	A	499	SER	0	-0.010	-0.004	45.023	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	500	ASN	0	-0.009	0.001	47.139	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	501	THR	0	0.008	0.015	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	502	ILE	0	-0.003	0.002	40.646	0.001	0.001	0.000	0.000	0.000	0.000
54	A	503	ILE	0	-0.015	-0.005	38.167	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	504	ILE	0	-0.006	-0.008	35.874	0.004	0.004	0.000	0.000	0.000	0.000
56	A	505	VAL	0	-0.004	-0.001	31.736	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	506	VAL	0	0.002	-0.007	30.350	0.006	0.006	0.000	0.000	0.000	0.000
58	A	507	HIS	1	0.827	0.903	25.692	0.067	0.067	0.000	0.000	0.000	0.000
59	A	508	ASP	-1	-0.777	-0.896	22.974	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	509	THR	0	-0.032	-0.015	18.981	0.000	0.000	0.000	0.000	0.000	0.000
61	A	510	SER	0	0.004	0.004	21.723	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	511	ASP	-1	-0.873	-0.922	19.337	-0.330	-0.330	0.000	0.000	0.000	0.000
63	A	512	ILE	0	-0.041	-0.034	15.414	0.032	0.032	0.000	0.000	0.000	0.000
64	A	513	TRP	0	-0.013	0.014	17.859	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	514	ALA	0	0.027	-0.006	16.044	0.038	0.038	0.000	0.000	0.000	0.000
66	A	515	LYS	1	0.879	0.956	17.268	0.379	0.379	0.000	0.000	0.000	0.000
67	A	516	ARG	1	0.942	0.973	10.166	1.525	1.525	0.000	0.000	0.000	0.000
68	A	517	ASN	0	0.026	0.030	12.751	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	518	VAL	0	0.041	0.014	12.608	-0.198	-0.198	0.000	0.000	0.000	0.000
70	A	519	ILE	0	-0.008	-0.003	12.215	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	520	SER	0	-0.035	-0.010	9.136	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	521	GLY	0	-0.004	-0.012	7.859	-0.598	-0.598	0.000	0.000	0.000	0.000
73	A	522	THR	0	-0.012	-0.014	7.359	0.092	0.092	0.000	0.000	0.000	0.000
74	A	523	ILE	0	0.027	-0.002	9.807	0.104	0.104	0.000	0.000	0.000	0.000
75	A	524	ASP	-1	-0.839	-0.914	12.596	-0.350	-0.350	0.000	0.000	0.000	0.000
76	A	525	LEU	0	0.085	0.022	13.083	0.043	0.043	0.000	0.000	0.000	0.000
77	A	526	SER	0	-0.056	0.016	16.571	0.042	0.042	0.000	0.000	0.000	0.000
78	A	527	SER	0	-0.080	-0.032	18.425	0.004	0.004	0.000	0.000	0.000	0.000
79	A	528	SER	0	-0.051	-0.066	16.952	0.001	0.001	0.000	0.000	0.000	0.000
80	A	529	VAL	0	0.017	0.013	19.044	0.041	0.041	0.000	0.000	0.000	0.000
81	A	530	ILE	0	0.012	-0.008	20.783	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	531	ILE	0	-0.017	0.000	22.419	0.007	0.007	0.000	0.000	0.000	0.000
83	A	532	ASP	-1	-0.845	-0.944	24.445	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	533	ASN	0	0.046	0.012	26.669	0.004	0.004	0.000	0.000	0.000	0.000
85	A	534	SER	0	-0.014	-0.005	28.974	0.009	0.009	0.000	0.000	0.000	0.000
86	A	535	LEU	0	-0.001	0.015	29.827	0.011	0.011	0.000	0.000	0.000	0.000
87	A	536	ASP	-1	-0.850	-0.932	32.150	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	537	PHE	0	-0.010	-0.015	33.716	0.006	0.006	0.000	0.000	0.000	0.000
89	A	538	ILE	0	-0.030	-0.009	32.572	0.008	0.008	0.000	0.000	0.000	0.000
90	A	539	LYS	1	0.956	0.969	34.091	0.088	0.088	0.000	0.000	0.000	0.000
91	A	540	TRP	0	0.050	0.030	38.106	0.005	0.005	0.000	0.000	0.000	0.000
92	A	541	GLY	0	0.018	-0.001	39.812	0.003	0.003	0.000	0.000	0.000	0.000
93	A	542	LEU	0	-0.004	0.007	37.817	0.006	0.006	0.000	0.000	0.000	0.000
94	A	543	ASP	-1	-0.927	-0.945	41.866	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	544	ARG	1	0.819	0.910	44.155	0.047	0.047	0.000	0.000	0.000	0.000
96	A	545	LYS	1	0.829	0.910	45.370	0.029	0.029	0.000	0.000	0.000	0.000
97	A	546	TYR	0	-0.005	0.008	43.031	0.002	0.002	0.000	0.000	0.000	0.000
98	A	547	GLY	0	0.047	0.027	42.486	0.001	0.001	0.000	0.000	0.000	0.000
99	A	548	ILE	0	-0.005	-0.017	36.094	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	549	ILE	0	-0.001	-0.007	35.158	0.007	0.007	0.000	0.000	0.000	0.000
101	A	550	ASP	-1	-0.761	-0.866	29.761	-0.054	-0.054	0.000	0.000	0.000	0.000
102	A	551	VAL	0	-0.009	-0.011	29.731	0.011	0.011	0.000	0.000	0.000	0.000
103	A	552	ASN	0	-0.009	-0.005	22.901	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	553	ILE	0	-0.034	-0.026	24.755	0.020	0.020	0.000	0.000	0.000	0.000
105	A	554	PRO	0	-0.032	-0.016	20.306	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	555	LEU	0	0.022	0.018	18.362	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	556	THR	0	-0.010	-0.009	18.629	0.032	0.032	0.000	0.000	0.000	0.000
108	A	557	LEU	0	-0.062	-0.020	12.836	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	558	PHE	0	-0.092	-0.055	9.938	0.027	0.027	0.000	0.000	0.000	0.000
110	A	559	GLU	-1	-0.830	-0.941	14.169	0.017	0.017	0.000	0.000	0.000	0.000
111	A	560	PRO	0	-0.082	-0.023	17.598	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	561	ASP	-1	-0.895	-0.947	19.692	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	562	ASN	0	0.071	0.025	21.089	0.020	0.020	0.000	0.000	0.000	0.000
114	A	563	TYR	0	-0.007	0.003	22.928	0.017	0.017	0.000	0.000	0.000	0.000
115	A	564	SER	0	0.055	0.008	22.912	0.014	0.014	0.000	0.000	0.000	0.000
116	A	565	GLY	0	0.047	0.040	23.836	0.016	0.016	0.000	0.000	0.000	0.000
117	A	566	MET	0	-0.042	-0.014	24.592	0.010	0.010	0.000	0.000	0.000	0.000
118	A	567	ILE	0	0.002	0.017	27.905	0.005	0.005	0.000	0.000	0.000	0.000
119	A	568	THR	0	0.039	0.020	25.938	0.014	0.014	0.000	0.000	0.000	0.000
120	A	569	SER	0	-0.061	-0.055	28.303	0.008	0.008	0.000	0.000	0.000	0.000
121	A	570	GLN	0	-0.053	-0.045	29.879	0.010	0.010	0.000	0.000	0.000	0.000
122	A	571	GLU	-1	-0.960	-0.964	30.830	0.037	0.037	0.000	0.000	0.000	0.000
123	A	572	VAL	0	0.009	0.001	29.408	0.006	0.006	0.000	0.000	0.000	0.000
124	A	573	LEU	0	-0.003	-0.001	32.647	0.002	0.002	0.000	0.000	0.000	0.000
125	A	574	ILE	0	-0.016	0.004	35.382	0.000	0.000	0.000	0.000	0.000	0.000
126	A	575	TYR	0	-0.006	0.008	35.142	0.001	0.001	0.000	0.000	0.000	0.000
127	A	576	LEU	0	-0.016	-0.028	34.503	0.001	0.001	0.000	0.000	0.000	0.000
128	A	577	TRP	0	-0.002	-0.002	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	578	ASP	-1	-0.730	-0.850	40.514	0.013	0.013	0.000	0.000	0.000	0.000
130	A	579	ASN	0	-0.040	-0.010	39.800	0.000	0.000	0.000	0.000	0.000	0.000
131	A	580	TYR	0	-0.023	-0.022	37.729	0.002	0.002	0.000	0.000	0.000	0.000
132	A	581	ILE	0	0.007	0.020	39.512	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	582	LYS	1	0.789	0.910	43.701	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	583	TYR	0	-0.052	-0.038	45.700	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	584	PHE	0	0.002	0.013	41.821	0.002	0.002	0.000	0.000	0.000	0.000
136	A	585	PRO	0	-0.003	0.002	47.547	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	586	SER	0	0.000	-0.001	50.048	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	587	VAL	0	0.004	0.019	45.603	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	588	ALA	0	-0.062	-0.047	48.648	0.000	0.000	0.000	0.000	0.000	0.000
140	A	589	LYS	1	0.852	0.916	48.038	0.030	0.030	0.000	0.000	0.000	0.000
141	A	590	ILE	0	0.039	0.028	41.794	0.001	0.001	0.000	0.000	0.000	0.000
142	A	591	ALA	0	-0.013	0.005	41.946	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	592	PHE	0	-0.001	-0.003	37.477	0.002	0.002	0.000	0.000	0.000	0.000
144	A	593	ILE	0	0.036	0.015	34.305	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	594	GLY	0	0.000	-0.002	32.701	0.005	0.005	0.000	0.000	0.000	0.000
146	A	595	ILE	0	-0.004	-0.001	27.753	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	596	GLY	0	0.027	0.028	27.225	0.000	0.000	0.000	0.000	0.000	0.000
148	A	597	ASP	-1	-0.807	-0.929	25.204	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	598	SER	0	-0.033	-0.014	27.439	0.019	0.019	0.000	0.000	0.000	0.000
150	A	599	TYR	-1	-0.688	-0.848	28.894	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	600	SER	0	-0.021	-0.022	30.907	0.011	0.011	0.000	0.000	0.000	0.000
152	A	601	GLY	0	0.036	0.012	32.120	0.008	0.008	0.000	0.000	0.000	0.000
153	A	602	ILE	0	0.012	0.008	33.543	0.008	0.008	0.000	0.000	0.000	0.000
154	A	603	VAL	0	-0.038	-0.017	36.206	0.006	0.006	0.000	0.000	0.000	0.000
155	A	604	HIS	0	0.019	0.009	35.787	0.003	0.003	0.000	0.000	0.000	0.000
156	A	605	LEU	0	0.046	0.019	37.775	0.005	0.005	0.000	0.000	0.000	0.000
157	A	606	LEU	0	-0.039	-0.030	39.641	0.003	0.003	0.000	0.000	0.000	0.000
158	A	607	GLY	0	-0.023	-0.001	41.385	0.002	0.002	0.000	0.000	0.000	0.000
159	A	608	HIS	0	-0.030	-0.020	39.746	0.006	0.006	0.000	0.000	0.000	0.000
160	A	609	ARG	1	0.741	0.838	41.462	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	610	ASP	-1	-0.888	-0.931	44.820	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	611	THR	0	0.053	0.030	44.352	0.000	0.000	0.000	0.000	0.000	0.000
163	A	612	ARG	1	0.889	0.935	46.805	0.025	0.025	0.000	0.000	0.000	0.000
164	A	613	ALA	0	0.009	0.015	48.989	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	614	VAL	0	0.011	0.000	46.895	0.000	0.000	0.000	0.000	0.000	0.000
166	A	615	THR	0	0.012	0.005	43.464	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	616	LYS	1	0.774	0.896	45.750	0.026	0.026	0.000	0.000	0.000	0.000
168	A	617	THR	0	0.038	0.028	42.247	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	618	VAL	0	-0.071	-0.026	39.711	0.003	0.003	0.000	0.000	0.000	0.000
170	A	619	ILE	0	0.032	0.007	36.862	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	620	ASN	0	-0.093	-0.004	33.358	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	621	PHE	0	0.035	0.027	32.101	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	622	LEU	0	0.001	0.001	31.069	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	623	GLY	0	0.048	0.016	28.979	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	624	ASP	-1	-0.907	-0.971	25.532	-0.266	-0.266	0.000	0.000	0.000	0.000
176	A	625	LYS	1	0.945	0.988	22.652	0.255	0.255	0.000	0.000	0.000	0.000
177	A	626	GLN	0	-0.001	0.012	28.305	0.016	0.016	0.000	0.000	0.000	0.000
178	A	627	LEU	0	0.019	0.003	31.067	0.008	0.008	0.000	0.000	0.000	0.000
179	A	628	LYS	1	0.854	0.915	29.161	0.127	0.127	0.000	0.000	0.000	0.000
180	A	629	PRO	0	-0.080	-0.027	35.315	0.002	0.002	0.000	0.000	0.000	0.000
181	A	630	LEU	0	0.057	0.031	38.511	0.003	0.003	0.000	0.000	0.000	0.000
182	A	631	VAL	0	-0.079	-0.052	41.119	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	632	PRO	0	-0.022	-0.007	43.102	0.003	0.003	0.000	0.000	0.000	0.000
184	A	633	LEU	0	0.001	0.006	42.932	0.001	0.001	0.000	0.000	0.000	0.000
185	A	634	VAL	0	0.005	0.012	46.787	0.002	0.002	0.000	0.000	0.000	0.000
186	A	635	ASP	-1	-0.782	-0.898	49.256	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	636	GLU	-1	-0.869	-0.938	49.762	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	637	THR	0	-0.081	-0.046	51.121	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	638	LEU	0	-0.031	-0.005	45.194	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	639	SER	0	0.038	0.014	46.908	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	640	GLU	-1	-0.879	-0.926	47.765	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	641	TRP	0	-0.050	-0.029	44.548	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	642	TYR	0	0.037	-0.010	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	643	PHE	0	-0.053	0.018	44.931	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	644	LYS	1	0.836	0.913	46.511	0.041	0.041	0.000	0.000	0.000	0.000
196	A	645	ASN	0	-0.043	-0.015	46.473	0.001	0.001	0.000	0.000	0.000	0.000
197	A	646	SER	0	0.027	-0.027	41.463	0.000	0.000	0.000	0.000	0.000	0.000
198	A	647	LEU	0	-0.010	0.006	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	648	ILE	0	-0.023	-0.002	36.010	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	649	PHE	0	0.040	0.015	35.711	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	650	SER	0	-0.035	-0.028	33.480	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	651	ASN	0	0.070	0.041	28.194	0.011	0.011	0.000	0.000	0.000	0.000
203	A	652	ASN	0	0.002	-0.009	32.721	0.005	0.005	0.000	0.000	0.000	0.000
204	A	653	SER	0	-0.101	-0.134	30.526	0.009	0.009	0.000	0.000	0.000	0.000
205	A	654	HIS	0	-0.069	-0.013	31.792	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	655	GLN	0	0.050	0.018	28.737	0.014	0.014	0.000	0.000	0.000	0.000
207	A	656	CYS	0	-0.120	-0.065	33.549	0.012	0.012	0.000	0.000	0.000	0.000
208	A	657	TRP	0	0.011	-0.002	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	658	LYS	1	0.928	0.985	34.644	0.150	0.150	0.000	0.000	0.000	0.000
210	A	659	GLU	-1	-0.813	-0.921	36.286	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	660	ASN	0	-0.050	-0.035	38.222	0.015	0.015	0.000	0.000	0.000	0.000
212	A	661	GLU	-1	-0.917	-0.922	38.643	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	662	SER	0	0.035	0.012	42.013	0.000	0.000	0.000	0.000	0.000	0.000
214	A	663	ARG	1	0.852	0.906	44.562	0.096	0.096	0.000	0.000	0.000	0.000
215	A	664	LYS	1	0.922	0.946	41.560	0.104	0.104	0.000	0.000	0.000	0.000
216	A	665	PRO	0	0.092	0.066	39.984	0.004	0.004	0.000	0.000	0.000	0.000
217	A	666	ARG	1	0.846	0.920	42.038	0.085	0.085	0.000	0.000	0.000	0.000
218	A	667	LYS	1	0.949	0.949	43.286	0.050	0.050	0.000	0.000	0.000	0.000
219	A	668	LYS	1	0.960	0.994	40.848	0.068	0.068	0.000	0.000	0.000	0.000
220	A	669	PHE	0	-0.005	-0.030	37.390	0.002	0.002	0.000	0.000	0.000	0.000
221	A	670	GLY	0	0.023	0.024	40.240	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	671	ARG	1	0.979	1.004	42.694	0.071	0.071	0.000	0.000	0.000	0.000
223	A	672	VAL	0	-0.006	-0.002	37.911	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	673	LEU	0	-0.014	-0.012	39.368	0.003	0.003	0.000	0.000	0.000	0.000
225	A	674	ARG	1	0.816	0.912	36.885	0.155	0.155	0.000	0.000	0.000	0.000
226	A	675	CYS	0	-0.038	0.006	35.494	0.006	0.006	0.000	0.000	0.000	0.000
227	A	676	ASP	-1	-0.896	-0.947	37.341	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	677	THR	0	-0.071	-0.039	32.624	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	678	ASP	-1	-0.738	-0.823	28.971	-0.227	-0.227	0.000	0.000	0.000	0.000
230	A	679	GLY	0	-0.011	-0.006	27.088	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	680	LEU	0	0.009	-0.009	25.523	0.014	0.014	0.000	0.000	0.000	0.000
232	A	681	ASN	0	0.046	0.013	27.088	0.020	0.020	0.000	0.000	0.000	0.000
233	A	682	ASN	0	-0.010	0.002	29.006	0.014	0.014	0.000	0.000	0.000	0.000
234	A	683	ILE	0	-0.014	-0.009	31.370	0.012	0.012	0.000	0.000	0.000	0.000
235	A	684	ILE	0	-0.030	-0.014	30.343	0.012	0.012	0.000	0.000	0.000	0.000
236	A	685	GLU	-1	-0.947	-0.971	32.953	-0.162	-0.162	0.000	0.000	0.000	0.000
237	A	686	GLU	-1	-0.798	-0.876	34.983	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	687	ARG	1	0.810	0.892	36.917	0.129	0.129	0.000	0.000	0.000	0.000
239	A	688	PHE	0	0.006	0.012	36.238	0.009	0.009	0.000	0.000	0.000	0.000
240	A	689	GLU	-1	-0.936	-0.949	38.684	-0.079	-0.079	0.000	0.000	0.000	0.000
241	A	690	GLU	-1	-0.818	-0.907	41.864	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	691	ALA	0	-0.038	-0.028	39.349	0.005	0.005	0.000	0.000	0.000	0.000
243	A	692	THR	0	-0.029	-0.043	40.611	0.007	0.007	0.000	0.000	0.000	0.000
244	A	693	ASP	-1	-0.890	-0.948	42.944	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	694	PHE	0	-0.058	-0.033	44.024	0.004	0.004	0.000	0.000	0.000	0.000
246	A	695	ILE	0	-0.079	-0.030	40.589	0.005	0.005	0.000	0.000	0.000	0.000
247	A	696	LEU	0	-0.045	-0.019	45.155	0.006	0.006	0.000	0.000	0.000	0.000
248	A	697	ASP	-1	-0.953	-0.946	48.143	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	698	SER	0	-0.054	-0.029	47.732	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:450:HIS)