FMO DATABASE

FMODB ID: 85J5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3372082.422898
FMO2-HF: Nuclear repulsion	3272572.633286
FMO2-HF: Total energy	-99509.789611
FMO2-MP2: Total energy	-99803.103685

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.
-1.369	-0.092	-0.012	-0.507	-0.758	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 : -0.020 / 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	0.039	0.024	3.866	-2.215	-0.938	-0.012	-0.507	-0.758	0.003
4	A	453	HIS	0	0.063	0.018	6.184	0.591	0.591	0.000	0.000	0.000	0.000
5	A	454	GLY	0	0.029	0.018	8.570	0.094	0.094	0.000	0.000	0.000	0.000
6	A	455	SER	0	0.052	0.011	11.251	0.011	0.011	0.000	0.000	0.000	0.000
7	A	456	MET	0	-0.037	-0.006	12.322	0.049	0.049	0.000	0.000	0.000	0.000
8	A	457	LEU	0	-0.015	-0.011	10.705	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	458	GLN	0	0.038	0.014	14.369	0.038	0.038	0.000	0.000	0.000	0.000
10	A	459	LYS	1	0.956	0.984	17.039	-0.163	-0.163	0.000	0.000	0.000	0.000
11	A	460	ALA	0	0.013	0.007	16.831	0.006	0.006	0.000	0.000	0.000	0.000
12	A	461	ILE	0	0.006	0.005	16.897	0.002	0.002	0.000	0.000	0.000	0.000
13	A	462	ARG	1	0.801	0.884	20.157	0.064	0.064	0.000	0.000	0.000	0.000
14	A	463	GLN	0	-0.038	-0.023	22.020	0.022	0.022	0.000	0.000	0.000	0.000
15	A	464	GLN	0	-0.006	-0.006	21.484	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	465	GLN	0	-0.010	-0.016	24.082	0.009	0.009	0.000	0.000	0.000	0.000
17	A	466	GLN	0	0.025	0.014	26.284	0.007	0.007	0.000	0.000	0.000	0.000
18	A	467	HIS	0	-0.008	-0.009	25.067	0.015	0.015	0.000	0.000	0.000	0.000
19	A	468	TYR	0	-0.029	-0.030	28.252	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	469	LEU	0	0.012	-0.003	30.127	0.003	0.003	0.000	0.000	0.000	0.000
21	A	470	SER	0	-0.079	-0.043	31.748	0.008	0.008	0.000	0.000	0.000	0.000
22	A	471	ASP	-1	-0.897	-0.943	31.734	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	472	GLU	-1	-0.918	-0.919	33.392	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	473	PHE	0	-0.052	-0.044	34.394	0.000	0.000	0.000	0.000	0.000	0.000
25	A	474	ASN	0	-0.065	-0.025	36.778	0.009	0.009	0.000	0.000	0.000	0.000
26	A	475	PHE	0	-0.011	-0.020	33.939	0.003	0.003	0.000	0.000	0.000	0.000
27	A	476	VAL	0	-0.037	-0.008	35.093	0.007	0.007	0.000	0.000	0.000	0.000
28	A	477	THR	0	0.014	0.002	30.798	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	478	LEU	0	0.001	-0.004	33.391	0.003	0.003	0.000	0.000	0.000	0.000
30	A	479	PRO	0	-0.011	-0.005	33.836	0.001	0.001	0.000	0.000	0.000	0.000
31	A	480	LEU	0	0.050	0.037	30.847	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	481	VAL	0	0.049	0.031	32.741	0.008	0.008	0.000	0.000	0.000	0.000
33	A	482	SER	0	-0.087	-0.046	33.949	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	483	MET	0	0.053	0.033	30.205	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	484	ASP	-1	-0.942	-0.951	26.296	0.139	0.139	0.000	0.000	0.000	0.000
36	A	485	LEU	0	-0.041	-0.026	25.641	0.001	0.001	0.000	0.000	0.000	0.000
37	A	486	PRO	0	-0.021	0.000	23.296	0.008	0.008	0.000	0.000	0.000	0.000
38	A	487	ASP	-1	-0.853	-0.925	26.292	0.068	0.068	0.000	0.000	0.000	0.000
39	A	488	ASN	0	-0.050	-0.034	24.078	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	489	THR	0	0.001	-0.010	26.769	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	490	VAL	0	-0.025	-0.014	27.711	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	491	LEU	0	-0.002	0.017	28.797	0.011	0.011	0.000	0.000	0.000	0.000
43	A	492	CYS	0	-0.036	-0.022	32.756	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	493	THR	0	0.080	0.058	36.387	0.001	0.001	0.000	0.000	0.000	0.000
45	A	494	PRO	0	0.034	0.011	39.298	0.005	0.005	0.000	0.000	0.000	0.000
46	A	495	ASN	0	-0.031	-0.031	41.484	0.000	0.000	0.000	0.000	0.000	0.000
47	A	496	ILE	0	0.001	0.013	40.062	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	497	SER	0	-0.027	-0.042	42.895	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	498	GLU	-1	-0.850	-0.909	45.601	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	499	SER	0	-0.023	0.003	44.643	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	500	ASN	0	-0.009	-0.011	46.630	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	501	THR	0	-0.014	-0.002	45.535	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	502	ILE	0	-0.007	-0.003	40.646	0.000	0.000	0.000	0.000	0.000	0.000
54	A	503	ILE	0	0.000	0.007	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	504	ILE	0	-0.015	-0.012	35.834	0.003	0.003	0.000	0.000	0.000	0.000
56	A	505	VAL	0	0.025	0.018	31.823	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	506	VAL	0	-0.024	-0.022	30.337	0.008	0.008	0.000	0.000	0.000	0.000
58	A	507	HIS	1	0.820	0.893	25.443	0.105	0.105	0.000	0.000	0.000	0.000
59	A	508	ASP	-1	-0.735	-0.862	22.796	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	509	THR	0	-0.039	-0.013	19.735	0.004	0.004	0.000	0.000	0.000	0.000
61	A	510	SER	0	-0.005	-0.010	21.177	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	511	ASP	-1	-0.866	-0.924	19.463	-0.342	-0.342	0.000	0.000	0.000	0.000
63	A	512	ILE	0	-0.034	-0.020	15.890	0.021	0.021	0.000	0.000	0.000	0.000
64	A	513	TRP	0	-0.006	0.014	17.971	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	514	ALA	0	0.020	-0.009	15.607	0.026	0.026	0.000	0.000	0.000	0.000
66	A	515	LYS	1	0.887	0.956	17.200	0.489	0.489	0.000	0.000	0.000	0.000
67	A	516	ARG	1	0.911	0.963	9.985	1.610	1.610	0.000	0.000	0.000	0.000
68	A	517	ASN	0	-0.005	0.007	12.083	0.036	0.036	0.000	0.000	0.000	0.000
69	A	518	VAL	0	0.027	-0.002	12.405	-0.204	-0.204	0.000	0.000	0.000	0.000
70	A	519	ILE	0	0.013	0.007	12.166	-0.067	-0.067	0.000	0.000	0.000	0.000
71	A	520	SER	0	0.015	0.003	8.687	-0.131	-0.131	0.000	0.000	0.000	0.000
72	A	521	GLY	0	-0.011	-0.009	7.438	-0.712	-0.712	0.000	0.000	0.000	0.000
73	A	522	THR	0	-0.001	0.005	7.430	0.017	0.017	0.000	0.000	0.000	0.000
74	A	523	ILE	0	0.019	0.000	9.306	0.191	0.191	0.000	0.000	0.000	0.000
75	A	524	ASP	-1	-0.825	-0.874	12.036	-0.539	-0.539	0.000	0.000	0.000	0.000
76	A	525	LEU	0	0.069	0.019	12.525	0.063	0.063	0.000	0.000	0.000	0.000
77	A	526	SER	0	-0.081	-0.042	16.285	0.068	0.068	0.000	0.000	0.000	0.000
78	A	527	SER	0	-0.045	-0.039	18.105	0.017	0.017	0.000	0.000	0.000	0.000
79	A	528	SER	0	-0.060	-0.034	16.718	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	529	VAL	0	0.026	0.011	18.737	0.047	0.047	0.000	0.000	0.000	0.000
81	A	530	ILE	0	0.011	0.002	20.596	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	531	ILE	0	-0.003	0.001	22.262	0.013	0.013	0.000	0.000	0.000	0.000
83	A	532	ASP	-1	-0.791	-0.873	24.445	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	533	ASN	0	0.003	-0.011	25.062	0.012	0.012	0.000	0.000	0.000	0.000
85	A	534	SER	0	0.006	-0.008	28.620	0.009	0.009	0.000	0.000	0.000	0.000
86	A	535	LEU	0	-0.002	0.004	30.183	0.012	0.012	0.000	0.000	0.000	0.000
87	A	536	ASP	-1	-0.809	-0.909	31.989	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	537	PHE	0	0.026	0.009	33.268	0.009	0.009	0.000	0.000	0.000	0.000
89	A	538	ILE	0	-0.033	-0.008	32.103	0.009	0.009	0.000	0.000	0.000	0.000
90	A	539	LYS	1	0.848	0.925	33.743	0.132	0.132	0.000	0.000	0.000	0.000
91	A	540	TRP	0	0.081	0.032	37.981	0.008	0.008	0.000	0.000	0.000	0.000
92	A	541	GLY	0	0.019	-0.002	39.643	0.005	0.005	0.000	0.000	0.000	0.000
93	A	542	LEU	0	0.013	0.017	37.653	0.007	0.007	0.000	0.000	0.000	0.000
94	A	543	ASP	-1	-0.894	-0.947	41.719	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	544	ARG	1	0.839	0.926	43.937	0.065	0.065	0.000	0.000	0.000	0.000
96	A	545	LYS	1	0.758	0.874	45.050	0.052	0.052	0.000	0.000	0.000	0.000
97	A	546	TYR	0	-0.006	0.013	43.101	0.002	0.002	0.000	0.000	0.000	0.000
98	A	547	GLY	0	0.036	0.024	42.409	0.000	0.000	0.000	0.000	0.000	0.000
99	A	548	ILE	0	-0.029	-0.021	36.053	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	549	ILE	0	-0.007	-0.010	34.810	0.007	0.007	0.000	0.000	0.000	0.000
101	A	550	ASP	-1	-0.762	-0.864	29.730	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	551	VAL	0	-0.017	-0.010	29.622	0.010	0.010	0.000	0.000	0.000	0.000
103	A	552	ASN	0	0.002	-0.009	22.787	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	553	ILE	0	-0.006	-0.004	24.522	0.019	0.019	0.000	0.000	0.000	0.000
105	A	554	PRO	0	-0.005	-0.019	20.331	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	555	LEU	0	0.004	0.025	18.337	0.000	0.000	0.000	0.000	0.000	0.000
107	A	556	THR	0	0.000	-0.006	18.378	0.024	0.024	0.000	0.000	0.000	0.000
108	A	557	LEU	0	-0.050	-0.023	12.868	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	558	PHE	0	-0.082	-0.055	9.202	0.045	0.045	0.000	0.000	0.000	0.000
110	A	559	GLU	-1	-0.824	-0.885	13.902	0.046	0.046	0.000	0.000	0.000	0.000
111	A	560	PRO	0	-0.052	-0.036	17.536	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	561	ASP	-1	-0.873	-0.938	19.530	-0.151	-0.151	0.000	0.000	0.000	0.000
113	A	562	ASN	0	0.002	0.000	20.757	0.016	0.016	0.000	0.000	0.000	0.000
114	A	563	TYR	0	-0.001	0.008	22.767	0.013	0.013	0.000	0.000	0.000	0.000
115	A	564	SER	0	0.020	-0.018	22.463	0.015	0.015	0.000	0.000	0.000	0.000
116	A	565	GLY	0	0.047	0.050	23.553	0.015	0.015	0.000	0.000	0.000	0.000
117	A	566	MET	0	-0.014	-0.003	24.532	0.007	0.007	0.000	0.000	0.000	0.000
118	A	567	ILE	0	-0.012	0.005	27.718	0.004	0.004	0.000	0.000	0.000	0.000
119	A	568	THR	0	0.015	0.000	25.684	0.010	0.010	0.000	0.000	0.000	0.000
120	A	569	SER	0	-0.028	-0.050	28.090	0.007	0.007	0.000	0.000	0.000	0.000
121	A	570	GLN	0	-0.035	-0.024	30.025	0.008	0.008	0.000	0.000	0.000	0.000
122	A	571	GLU	-1	-0.948	-0.960	30.113	0.038	0.038	0.000	0.000	0.000	0.000
123	A	572	VAL	0	0.007	0.005	29.225	0.004	0.004	0.000	0.000	0.000	0.000
124	A	573	LEU	0	-0.007	-0.009	32.531	0.001	0.001	0.000	0.000	0.000	0.000
125	A	574	ILE	0	-0.024	-0.004	35.316	0.001	0.001	0.000	0.000	0.000	0.000
126	A	575	TYR	0	-0.014	-0.026	35.117	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	576	LEU	0	-0.022	-0.028	33.877	0.002	0.002	0.000	0.000	0.000	0.000
128	A	577	TRP	0	0.022	0.025	37.777	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	578	ASP	-1	-0.781	-0.865	40.436	0.008	0.008	0.000	0.000	0.000	0.000
130	A	579	ASN	0	-0.015	-0.003	39.025	0.001	0.001	0.000	0.000	0.000	0.000
131	A	580	TYR	0	-0.057	-0.040	37.155	0.001	0.001	0.000	0.000	0.000	0.000
132	A	581	ILE	0	0.026	0.024	39.614	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	582	LYS	1	0.783	0.875	43.682	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	583	TYR	0	-0.083	-0.044	44.699	0.001	0.001	0.000	0.000	0.000	0.000
135	A	584	PHE	0	-0.010	0.012	41.266	0.002	0.002	0.000	0.000	0.000	0.000
136	A	585	PRO	0	-0.003	-0.001	47.411	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	586	SER	0	-0.011	-0.011	50.135	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	587	VAL	0	-0.028	0.001	45.681	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	588	ALA	0	-0.038	-0.025	48.850	0.001	0.001	0.000	0.000	0.000	0.000
140	A	589	LYS	1	0.860	0.925	47.363	0.041	0.041	0.000	0.000	0.000	0.000
141	A	590	ILE	0	0.021	0.023	41.665	0.001	0.001	0.000	0.000	0.000	0.000
142	A	591	ALA	0	0.010	0.009	42.083	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	592	PHE	0	0.007	0.001	36.951	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	593	ILE	0	0.011	-0.001	34.379	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	594	GLY	0	0.009	0.009	32.482	0.001	0.001	0.000	0.000	0.000	0.000
146	A	595	ILE	0	0.004	0.005	27.822	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	596	GLY	0	0.013	0.014	26.681	0.000	0.000	0.000	0.000	0.000	0.000
148	A	597	ASP	-1	-0.811	-0.922	24.767	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	598	SER	0	0.005	-0.001	27.141	0.022	0.022	0.000	0.000	0.000	0.000
150	A	599	TYR	-1	-0.721	-0.855	28.699	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	600	SER	0	-0.038	-0.031	30.665	0.008	0.008	0.000	0.000	0.000	0.000
152	A	601	GLY	0	0.010	0.005	32.135	0.009	0.009	0.000	0.000	0.000	0.000
153	A	602	ILE	0	0.008	0.012	33.540	0.007	0.007	0.000	0.000	0.000	0.000
154	A	603	VAL	0	-0.017	-0.006	36.064	0.006	0.006	0.000	0.000	0.000	0.000
155	A	604	HIS	0	0.007	0.013	35.750	0.002	0.002	0.000	0.000	0.000	0.000
156	A	605	LEU	0	0.038	0.022	37.551	0.005	0.005	0.000	0.000	0.000	0.000
157	A	606	LEU	0	-0.033	-0.024	39.410	0.004	0.004	0.000	0.000	0.000	0.000
158	A	607	GLY	0	-0.022	0.001	41.095	0.002	0.002	0.000	0.000	0.000	0.000
159	A	608	HIS	0	-0.029	-0.032	39.026	0.007	0.007	0.000	0.000	0.000	0.000
160	A	609	ARG	1	0.775	0.871	41.785	0.002	0.002	0.000	0.000	0.000	0.000
161	A	610	ASP	-1	-0.740	-0.834	44.753	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	611	THR	0	-0.012	-0.008	43.783	0.000	0.000	0.000	0.000	0.000	0.000
163	A	612	ARG	1	0.781	0.859	46.646	0.023	0.023	0.000	0.000	0.000	0.000
164	A	613	ALA	0	0.001	0.011	48.844	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	614	VAL	0	0.021	0.011	46.795	0.000	0.000	0.000	0.000	0.000	0.000
166	A	615	THR	0	0.014	-0.009	43.212	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	616	LYS	1	0.789	0.890	45.723	0.031	0.031	0.000	0.000	0.000	0.000
168	A	617	THR	0	0.025	0.008	42.246	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	618	VAL	0	-0.062	-0.017	39.276	0.003	0.003	0.000	0.000	0.000	0.000
170	A	619	ILE	0	0.028	0.017	36.652	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	620	ASN	0	-0.011	-0.005	32.633	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	621	PHE	0	0.049	0.028	31.719	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	622	LEU	0	-0.008	0.007	30.368	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	623	GLY	0	0.067	0.027	28.624	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	624	ASP	-1	-0.814	-0.905	24.848	-0.259	-0.259	0.000	0.000	0.000	0.000
176	A	625	LYS	1	0.838	0.930	22.968	0.268	0.268	0.000	0.000	0.000	0.000
177	A	626	GLN	0	-0.017	-0.016	28.208	0.020	0.020	0.000	0.000	0.000	0.000
178	A	627	LEU	0	0.022	0.010	30.621	0.006	0.006	0.000	0.000	0.000	0.000
179	A	628	LYS	1	0.794	0.881	28.638	0.129	0.129	0.000	0.000	0.000	0.000
180	A	629	PRO	0	-0.086	-0.038	34.855	0.001	0.001	0.000	0.000	0.000	0.000
181	A	630	LEU	0	0.056	0.026	38.331	0.004	0.004	0.000	0.000	0.000	0.000
182	A	631	VAL	0	-0.056	-0.043	40.631	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	632	PRO	0	-0.024	-0.001	42.851	0.002	0.002	0.000	0.000	0.000	0.000
184	A	633	LEU	0	-0.006	-0.003	42.208	0.001	0.001	0.000	0.000	0.000	0.000
185	A	634	VAL	0	-0.019	-0.009	46.509	0.003	0.003	0.000	0.000	0.000	0.000
186	A	635	ASP	-1	-0.729	-0.818	49.309	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	636	GLU	-1	-0.871	-0.933	49.701	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	637	THR	0	-0.091	-0.068	50.634	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	638	LEU	0	0.039	0.027	44.603	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	639	SER	0	-0.007	-0.030	46.697	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	640	GLU	-1	-0.896	-0.922	47.784	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	641	TRP	0	0.000	-0.004	44.335	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	642	TYR	0	-0.026	-0.024	38.976	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	643	PHE	0	-0.049	-0.019	45.023	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	644	LYS	1	0.828	0.899	46.615	0.042	0.042	0.000	0.000	0.000	0.000
196	A	645	ASN	0	-0.028	-0.012	46.676	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	646	SER	0	0.032	0.007	41.257	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	647	LEU	0	0.020	0.019	40.608	0.000	0.000	0.000	0.000	0.000	0.000
199	A	648	ILE	0	-0.030	-0.006	35.668	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	649	PHE	0	0.043	0.023	35.219	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	650	SER	0	-0.011	-0.022	33.091	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	651	ASN	0	0.032	0.012	27.861	0.005	0.005	0.000	0.000	0.000	0.000
203	A	652	ASN	0	0.006	0.010	32.254	0.010	0.010	0.000	0.000	0.000	0.000
204	A	653	SER	0	-0.087	-0.088	30.238	0.012	0.012	0.000	0.000	0.000	0.000
205	A	654	HIS	0	-0.039	0.000	31.074	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	655	GLN	0	0.032	0.016	28.646	0.015	0.015	0.000	0.000	0.000	0.000
207	A	656	CYS	0	-0.108	-0.054	33.314	0.015	0.015	0.000	0.000	0.000	0.000
208	A	657	TRP	0	0.029	-0.001	35.998	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	658	LYS	1	0.869	0.933	34.416	0.137	0.137	0.000	0.000	0.000	0.000
210	A	659	GLU	-1	-0.770	-0.889	36.525	-0.139	-0.139	0.000	0.000	0.000	0.000
211	A	660	ASN	0	-0.055	-0.040	38.294	0.015	0.015	0.000	0.000	0.000	0.000
212	A	661	GLU	-1	-0.898	-0.916	38.491	-0.106	-0.106	0.000	0.000	0.000	0.000
213	A	662	SER	0	0.031	0.011	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	663	ARG	1	0.854	0.915	44.420	0.093	0.093	0.000	0.000	0.000	0.000
215	A	664	LYS	1	0.918	0.960	40.638	0.097	0.097	0.000	0.000	0.000	0.000
216	A	665	PRO	0	0.071	0.056	39.494	0.006	0.006	0.000	0.000	0.000	0.000
217	A	666	ARG	1	0.856	0.916	41.793	0.079	0.079	0.000	0.000	0.000	0.000
218	A	667	LYS	1	0.929	0.947	42.926	0.048	0.048	0.000	0.000	0.000	0.000
219	A	668	LYS	1	0.970	1.003	40.228	0.061	0.061	0.000	0.000	0.000	0.000
220	A	669	PHE	0	-0.001	-0.011	37.163	0.001	0.001	0.000	0.000	0.000	0.000
221	A	670	GLY	0	0.070	0.046	40.154	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	671	ARG	1	0.860	0.919	41.697	0.076	0.076	0.000	0.000	0.000	0.000
223	A	672	VAL	0	-0.028	-0.006	37.269	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	673	LEU	0	-0.009	-0.005	38.803	0.004	0.004	0.000	0.000	0.000	0.000
225	A	674	ARG	1	0.813	0.916	36.472	0.156	0.156	0.000	0.000	0.000	0.000
226	A	675	CYS	0	-0.007	0.017	34.810	0.007	0.007	0.000	0.000	0.000	0.000
227	A	676	ASP	-1	-0.866	-0.934	36.684	-0.148	-0.148	0.000	0.000	0.000	0.000
228	A	677	THR	0	-0.093	-0.060	32.193	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	678	ASP	-1	-0.781	-0.874	28.456	-0.233	-0.233	0.000	0.000	0.000	0.000
230	A	679	GLY	0	-0.011	-0.011	26.781	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	680	LEU	0	-0.010	-0.009	24.634	0.014	0.014	0.000	0.000	0.000	0.000
232	A	681	ASN	0	0.039	0.015	27.062	0.018	0.018	0.000	0.000	0.000	0.000
233	A	682	ASN	0	-0.029	-0.009	27.696	0.014	0.014	0.000	0.000	0.000	0.000
234	A	683	ILE	0	0.010	-0.001	30.919	0.013	0.013	0.000	0.000	0.000	0.000
235	A	684	ILE	0	-0.051	-0.017	29.974	0.014	0.014	0.000	0.000	0.000	0.000
236	A	685	GLU	-1	-0.938	-0.977	31.932	-0.195	-0.195	0.000	0.000	0.000	0.000
237	A	686	GLU	-1	-0.782	-0.855	34.578	-0.161	-0.161	0.000	0.000	0.000	0.000
238	A	687	ARG	1	0.735	0.815	36.707	0.140	0.140	0.000	0.000	0.000	0.000
239	A	688	PHE	0	-0.013	0.004	36.010	0.009	0.009	0.000	0.000	0.000	0.000
240	A	689	GLU	-1	-0.921	-0.960	38.646	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	690	GLU	-1	-0.801	-0.880	41.521	-0.107	-0.107	0.000	0.000	0.000	0.000
242	A	691	ALA	0	-0.027	-0.016	39.146	0.006	0.006	0.000	0.000	0.000	0.000
243	A	692	THR	0	-0.022	-0.018	40.599	0.005	0.005	0.000	0.000	0.000	0.000
244	A	693	ASP	-1	-0.900	-0.949	42.778	-0.076	-0.076	0.000	0.000	0.000	0.000
245	A	694	PHE	0	-0.043	-0.023	44.076	0.005	0.005	0.000	0.000	0.000	0.000
246	A	695	ILE	0	-0.012	-0.007	40.351	0.005	0.005	0.000	0.000	0.000	0.000
247	A	696	LEU	0	-0.081	-0.017	45.026	0.006	0.006	0.000	0.000	0.000	0.000
248	A	697	ASP	-1	-0.892	-0.927	48.083	-0.055	-0.055	0.000	0.000	0.000	0.000
249	A	698	SER	0	-0.157	-0.087	47.089	0.008	0.008	0.000	0.000	0.000	0.000

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