FMO DATABASE

FMODB ID: 5299Z

Calculation Name: 5H69-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5H69

Chain ID: A

ChEMBL ID:
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UniProt ID: A0A0K2

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2825820.218714
FMO2-HF: Nuclear repulsion	2727995.689107
FMO2-HF: Total energy	-97824.529607
FMO2-MP2: Total energy	-98112.377075

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:461:HIS)

Summations of interaction energy for fragment #1(A:461: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.
-4.158	-1.443	0.152	-0.916	-1.949	0.002

Interaction energy analysis for fragmet #1(A:461:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.011

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	463	ALA	0	-0.034	-0.026	3.229	-4.500	-2.616	0.067	-0.731	-1.219	0.002
4	A	464	ALA	0	0.016	0.006	2.894	-1.363	-0.662	0.086	-0.151	-0.635	0.000
5	A	465	GLN	0	0.049	0.019	4.352	0.508	0.638	-0.001	-0.034	-0.095	0.000
6	A	466	LYS	1	0.965	0.990	6.688	-3.054	-3.054	0.000	0.000	0.000	0.000
7	A	467	THR	0	0.042	0.032	7.797	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	468	GLU	-1	-0.876	-0.940	8.868	-0.669	-0.669	0.000	0.000	0.000	0.000
9	A	469	LEU	0	-0.026	-0.004	10.665	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	470	GLU	-1	-0.896	-0.957	12.339	0.641	0.641	0.000	0.000	0.000	0.000
11	A	471	GLN	0	-0.043	-0.019	13.005	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	472	HIS	0	-0.081	-0.056	13.484	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	473	GLU	-1	-0.867	-0.942	16.506	0.371	0.371	0.000	0.000	0.000	0.000
14	A	474	ALA	0	-0.005	0.006	18.093	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	475	LEU	0	-0.034	-0.026	18.312	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	476	LEU	0	-0.011	0.004	21.009	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	477	HIS	0	-0.003	0.000	22.680	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	478	GLN	0	0.020	0.003	24.085	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	479	ALA	0	0.015	0.009	25.325	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	480	ARG	1	0.882	0.918	25.551	-0.117	-0.117	0.000	0.000	0.000	0.000
21	A	481	GLN	0	0.008	0.002	28.858	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	482	TYR	0	0.008	0.011	29.519	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	483	ARG	1	0.954	0.953	30.842	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	484	GLN	0	-0.036	-0.011	32.879	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	485	GLN	0	0.005	-0.010	34.120	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	486	THR	0	-0.029	-0.014	34.745	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	487	LYS	1	0.949	0.974	35.316	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	488	ALA	0	0.002	0.015	38.923	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	489	ARG	1	0.810	0.875	40.569	0.016	0.016	0.000	0.000	0.000	0.000
30	A	490	GLN	0	0.028	0.005	41.169	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	491	GLN	0	0.014	0.011	43.043	0.002	0.002	0.000	0.000	0.000	0.000
32	A	492	TRP	0	0.038	0.016	45.057	0.000	0.000	0.000	0.000	0.000	0.000
33	A	493	LEU	0	-0.065	-0.040	44.952	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	494	GLU	-1	-0.923	-0.963	45.627	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	495	GLU	-1	-0.910	-0.950	49.056	0.015	0.015	0.000	0.000	0.000	0.000
36	A	496	MET	0	-0.059	-0.027	50.692	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	497	GLN	0	-0.038	-0.036	50.840	0.001	0.001	0.000	0.000	0.000	0.000
38	A	498	HIS	0	-0.016	0.015	53.319	0.000	0.000	0.000	0.000	0.000	0.000
39	A	499	ASP	-1	-0.912	-0.948	55.258	0.006	0.006	0.000	0.000	0.000	0.000
40	A	500	TYR	0	-0.066	-0.038	57.049	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	501	SER	0	-0.028	-0.012	55.015	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	502	GLY	0	0.019	0.001	56.311	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	503	PHE	0	-0.008	0.001	57.543	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	504	VAL	0	-0.049	-0.030	60.651	0.002	0.002	0.000	0.000	0.000	0.000
45	A	505	GLN	0	0.016	0.006	63.997	0.000	0.000	0.000	0.000	0.000	0.000
46	A	506	GLY	0	0.048	0.026	66.272	0.001	0.001	0.000	0.000	0.000	0.000
47	A	507	VAL	0	0.010	-0.006	63.196	0.000	0.000	0.000	0.000	0.000	0.000
48	A	508	LYS	1	0.942	0.979	60.688	0.004	0.004	0.000	0.000	0.000	0.000
49	A	509	GLU	-1	-0.942	-0.977	64.007	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	510	VAL	0	-0.036	-0.019	67.293	0.001	0.001	0.000	0.000	0.000	0.000
51	A	511	LEU	0	-0.034	-0.009	61.125	0.000	0.000	0.000	0.000	0.000	0.000
52	A	512	LYS	1	0.964	0.976	62.293	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	513	ALA	0	-0.019	0.007	64.891	0.001	0.001	0.000	0.000	0.000	0.000
54	A	514	ARG	1	0.791	0.883	60.398	0.011	0.011	0.000	0.000	0.000	0.000
55	A	515	ASP	-1	-0.881	-0.933	64.795	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	516	LEU	0	-0.093	-0.043	68.047	0.001	0.001	0.000	0.000	0.000	0.000
57	A	517	LEU	0	-0.068	-0.039	70.527	0.000	0.000	0.000	0.000	0.000	0.000
58	A	518	PRO	0	0.018	0.006	71.198	0.000	0.000	0.000	0.000	0.000	0.000
59	A	519	GLY	0	0.028	0.010	70.984	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	520	ILE	0	-0.025	-0.013	66.026	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	521	HIS	0	0.007	0.038	64.472	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	522	GLY	0	0.069	0.019	62.161	0.001	0.001	0.000	0.000	0.000	0.000
63	A	523	ALA	0	-0.046	-0.011	60.522	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	524	ILE	0	0.018	0.007	59.409	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	525	VAL	0	-0.018	-0.015	54.984	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	526	GLU	-1	-0.822	-0.911	55.512	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	527	LEU	0	-0.049	-0.012	56.831	0.000	0.000	0.000	0.000	0.000	0.000
68	A	528	ILE	0	-0.080	-0.031	55.212	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	529	ARG	1	0.918	0.960	45.335	0.056	0.056	0.000	0.000	0.000	0.000
70	A	530	VAL	0	-0.002	-0.012	50.460	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	531	PRO	0	-0.012	-0.005	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	532	ASP	-1	-0.739	-0.836	43.186	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	533	ARG	1	0.930	0.970	44.873	0.092	0.092	0.000	0.000	0.000	0.000
74	A	534	TYR	0	0.005	-0.021	46.323	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	535	GLU	-1	-0.832	-0.927	48.333	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	536	THR	0	0.092	0.046	49.106	0.002	0.002	0.000	0.000	0.000	0.000
77	A	537	ALA	0	0.008	0.018	51.124	0.003	0.003	0.000	0.000	0.000	0.000
78	A	538	ILE	0	0.010	-0.003	53.488	0.003	0.003	0.000	0.000	0.000	0.000
79	A	539	GLU	-1	-0.794	-0.901	52.073	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	540	THR	0	-0.054	-0.037	54.624	0.003	0.003	0.000	0.000	0.000	0.000
81	A	541	ALA	0	-0.071	-0.030	57.091	0.002	0.002	0.000	0.000	0.000	0.000
82	A	542	LEU	0	-0.015	-0.009	57.557	0.002	0.002	0.000	0.000	0.000	0.000
83	A	543	GLY	0	0.049	0.027	59.162	0.002	0.002	0.000	0.000	0.000	0.000
84	A	544	GLY	0	-0.019	-0.030	60.381	0.001	0.001	0.000	0.000	0.000	0.000
85	A	545	ALA	0	-0.006	-0.007	62.701	0.002	0.002	0.000	0.000	0.000	0.000
86	A	546	MET	0	-0.024	0.010	56.563	0.000	0.000	0.000	0.000	0.000	0.000
87	A	547	GLN	0	0.024	0.007	60.206	0.003	0.003	0.000	0.000	0.000	0.000
88	A	548	HIS	0	-0.012	0.004	62.351	0.002	0.002	0.000	0.000	0.000	0.000
89	A	549	ILE	0	0.018	0.012	64.129	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	550	VAL	0	-0.005	0.006	64.559	0.000	0.000	0.000	0.000	0.000	0.000
91	A	551	VAL	0	-0.006	-0.012	66.910	0.001	0.001	0.000	0.000	0.000	0.000
92	A	552	ASP	-1	-0.829	-0.900	69.882	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	553	SER	0	0.007	-0.008	72.156	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	554	GLU	-1	-0.892	-0.958	75.187	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	555	GLN	0	-0.029	-0.010	77.489	0.000	0.000	0.000	0.000	0.000	0.000
96	A	556	ALA	0	0.035	0.024	73.619	0.001	0.001	0.000	0.000	0.000	0.000
97	A	557	ALA	0	0.050	0.022	73.837	0.001	0.001	0.000	0.000	0.000	0.000
98	A	558	ARG	1	0.885	0.937	74.806	0.013	0.013	0.000	0.000	0.000	0.000
99	A	559	GLN	0	0.021	0.015	76.632	0.000	0.000	0.000	0.000	0.000	0.000
100	A	560	ALA	0	0.064	0.047	72.162	0.001	0.001	0.000	0.000	0.000	0.000
101	A	561	ILE	0	-0.026	-0.019	74.224	0.001	0.001	0.000	0.000	0.000	0.000
102	A	562	HIS	0	-0.036	-0.019	75.834	0.000	0.000	0.000	0.000	0.000	0.000
103	A	563	TYR	0	0.055	0.022	70.595	0.001	0.001	0.000	0.000	0.000	0.000
104	A	564	LEU	0	-0.020	0.000	70.462	0.001	0.001	0.000	0.000	0.000	0.000
105	A	565	LYS	1	0.899	0.942	74.399	0.010	0.010	0.000	0.000	0.000	0.000
106	A	566	THR	0	-0.083	-0.042	77.807	0.001	0.001	0.000	0.000	0.000	0.000
107	A	567	ASN	0	-0.012	0.003	74.592	0.002	0.002	0.000	0.000	0.000	0.000
108	A	568	GLY	0	-0.010	0.015	75.214	0.001	0.001	0.000	0.000	0.000	0.000
109	A	569	TYR	0	0.002	-0.003	70.869	0.000	0.000	0.000	0.000	0.000	0.000
110	A	570	GLY	0	0.025	0.019	70.393	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	571	ARG	1	0.904	0.930	70.564	0.014	0.014	0.000	0.000	0.000	0.000
112	A	572	ALA	0	0.049	0.022	68.497	0.000	0.000	0.000	0.000	0.000	0.000
113	A	573	THR	0	-0.038	-0.009	68.421	0.000	0.000	0.000	0.000	0.000	0.000
114	A	574	PHE	0	0.026	0.008	68.560	0.000	0.000	0.000	0.000	0.000	0.000
115	A	575	LEU	0	-0.016	-0.017	66.031	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	576	PRO	0	-0.021	0.000	69.954	0.000	0.000	0.000	0.000	0.000	0.000
117	A	577	LEU	0	0.041	0.007	67.322	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	578	ASP	-1	-0.857	-0.927	71.352	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	579	VAL	0	-0.029	-0.009	74.809	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	580	ILE	0	-0.101	-0.035	69.734	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	581	LYS	1	0.969	0.976	72.351	0.024	0.024	0.000	0.000	0.000	0.000
122	A	582	ALA	0	0.038	0.013	68.913	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	583	ARG	1	0.842	0.917	68.326	0.033	0.033	0.000	0.000	0.000	0.000
124	A	584	ALA	0	0.029	0.010	67.244	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	585	LEU	0	-0.004	0.013	64.701	0.001	0.001	0.000	0.000	0.000	0.000
126	A	586	SER	0	0.003	0.004	68.575	0.000	0.000	0.000	0.000	0.000	0.000
127	A	587	GLU	-1	-0.872	-0.947	68.960	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	588	ARG	1	0.941	0.965	68.534	0.046	0.046	0.000	0.000	0.000	0.000
129	A	589	GLU	-1	-0.753	-0.837	68.284	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	590	ARG	1	0.840	0.908	59.822	0.056	0.056	0.000	0.000	0.000	0.000
131	A	591	ALA	0	0.004	-0.006	64.067	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	592	ALA	0	-0.065	-0.026	64.672	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	593	ILE	0	0.006	-0.006	61.661	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	594	ASP	-1	-0.899	-0.919	60.173	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	595	ARG	1	0.959	0.973	58.061	0.068	0.068	0.000	0.000	0.000	0.000
136	A	596	HIS	0	-0.018	0.011	57.079	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	597	PRO	0	0.024	0.003	53.526	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	598	ALA	0	-0.013	-0.004	52.953	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	599	PHE	0	-0.005	0.002	54.592	0.003	0.003	0.000	0.000	0.000	0.000
140	A	600	VAL	0	-0.028	-0.005	51.684	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	601	GLY	0	0.050	0.009	54.063	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	602	ILE	0	-0.011	0.008	56.777	0.001	0.001	0.000	0.000	0.000	0.000
143	A	603	ALA	0	0.050	0.025	57.534	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	604	SER	0	-0.008	-0.018	57.723	0.000	0.000	0.000	0.000	0.000	0.000
145	A	605	GLU	-1	-0.961	-0.989	58.244	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	606	LEU	0	-0.049	-0.009	52.902	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	607	VAL	0	-0.060	-0.021	53.186	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	608	GLU	-1	-0.932	-0.959	51.247	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	609	TYR	0	0.015	-0.016	54.919	0.003	0.003	0.000	0.000	0.000	0.000
150	A	610	ASP	-1	-0.785	-0.882	57.690	-0.030	-0.030	0.000	0.000	0.000	0.000
151	A	611	ARG	1	0.926	0.957	59.879	0.038	0.038	0.000	0.000	0.000	0.000
152	A	612	ALA	0	0.003	-0.001	62.760	0.000	0.000	0.000	0.000	0.000	0.000
153	A	613	TYR	0	0.016	-0.027	61.325	0.000	0.000	0.000	0.000	0.000	0.000
154	A	614	ARG	1	0.954	0.983	63.554	0.038	0.038	0.000	0.000	0.000	0.000
155	A	615	ALA	0	-0.017	-0.010	64.725	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	616	ALA	0	0.051	0.021	65.457	0.000	0.000	0.000	0.000	0.000	0.000
157	A	617	ILE	0	0.016	0.011	60.263	0.000	0.000	0.000	0.000	0.000	0.000
158	A	618	ALA	0	0.028	0.006	63.457	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	619	HIS	0	-0.062	-0.021	65.388	0.000	0.000	0.000	0.000	0.000	0.000
160	A	620	LEU	0	-0.030	-0.012	63.321	0.000	0.000	0.000	0.000	0.000	0.000
161	A	621	LEU	0	-0.002	-0.014	58.941	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	622	GLY	0	0.025	0.019	62.459	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	623	HIS	0	-0.077	-0.040	64.655	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	624	VAL	0	-0.029	-0.014	60.144	0.000	0.000	0.000	0.000	0.000	0.000
165	A	625	ILE	0	-0.017	0.009	59.272	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	626	VAL	0	0.021	0.010	53.760	0.001	0.001	0.000	0.000	0.000	0.000
167	A	627	THR	0	-0.019	-0.028	55.388	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	628	ALA	0	0.014	-0.004	50.579	0.000	0.000	0.000	0.000	0.000	0.000
169	A	629	ASP	-1	-0.832	-0.917	50.998	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	630	LEU	0	0.086	0.030	52.977	0.003	0.003	0.000	0.000	0.000	0.000
171	A	631	LYS	1	0.929	0.966	54.992	0.088	0.088	0.000	0.000	0.000	0.000
172	A	632	GLY	0	0.052	0.014	55.621	0.002	0.002	0.000	0.000	0.000	0.000
173	A	633	ALA	0	-0.011	0.000	57.091	0.002	0.002	0.000	0.000	0.000	0.000
174	A	634	ASN	0	-0.014	-0.020	59.073	0.005	0.005	0.000	0.000	0.000	0.000
175	A	635	GLU	-1	-0.928	-0.958	58.533	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	636	LEU	0	0.026	-0.002	58.546	0.002	0.002	0.000	0.000	0.000	0.000
177	A	637	ALA	0	0.004	0.006	62.443	0.002	0.002	0.000	0.000	0.000	0.000
178	A	638	LYS	1	0.943	0.978	64.967	0.057	0.057	0.000	0.000	0.000	0.000
179	A	639	LEU	0	-0.037	-0.011	63.019	0.002	0.002	0.000	0.000	0.000	0.000
180	A	640	LEU	0	-0.027	-0.001	64.197	0.001	0.001	0.000	0.000	0.000	0.000
181	A	641	HIS	0	-0.033	-0.023	68.183	0.002	0.002	0.000	0.000	0.000	0.000
182	A	642	TYR	0	-0.033	-0.027	66.932	0.002	0.002	0.000	0.000	0.000	0.000
183	A	643	ARG	1	0.868	0.913	69.480	0.042	0.042	0.000	0.000	0.000	0.000
184	A	644	TYR	0	-0.068	-0.050	65.840	0.002	0.002	0.000	0.000	0.000	0.000
185	A	645	ARG	1	0.879	0.943	62.647	0.040	0.040	0.000	0.000	0.000	0.000
186	A	646	LEU	0	-0.013	-0.007	59.918	0.000	0.000	0.000	0.000	0.000	0.000
187	A	647	VAL	0	-0.012	-0.006	55.599	0.002	0.002	0.000	0.000	0.000	0.000
188	A	648	THR	0	-0.002	0.010	53.344	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	649	LEU	0	-0.011	-0.011	48.350	0.002	0.002	0.000	0.000	0.000	0.000
190	A	650	ASP	-1	-0.914	-0.944	48.042	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	651	GLY	0	-0.023	-0.016	50.556	0.002	0.002	0.000	0.000	0.000	0.000
192	A	652	ASP	-1	-0.939	-0.951	53.846	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	653	VAL	0	-0.037	-0.036	56.234	0.000	0.000	0.000	0.000	0.000	0.000
194	A	654	VAL	0	-0.009	0.009	59.767	0.000	0.000	0.000	0.000	0.000	0.000
195	A	655	SER	0	0.011	-0.006	62.557	0.001	0.001	0.000	0.000	0.000	0.000
196	A	656	PRO	0	0.008	-0.001	65.788	0.000	0.000	0.000	0.000	0.000	0.000
197	A	657	GLY	0	0.020	0.011	69.376	0.001	0.001	0.000	0.000	0.000	0.000
198	A	658	GLY	0	0.007	0.006	66.960	0.001	0.001	0.000	0.000	0.000	0.000
199	A	659	ALA	0	-0.005	-0.007	67.709	0.000	0.000	0.000	0.000	0.000	0.000
200	A	660	MET	0	-0.049	-0.022	69.055	0.001	0.001	0.000	0.000	0.000	0.000
201	A	661	THR	0	-0.047	-0.016	67.226	0.002	0.002	0.000	0.000	0.000	0.000
202	A	662	GLY	0	0.027	0.008	65.909	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	663	GLY	0	-0.007	0.002	65.544	0.002	0.002	0.000	0.000	0.000	0.000
204	A	664	GLY	0	-0.007	0.003	62.977	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	665	ALA	0	0.027	0.017	58.060	0.000	0.000	0.000	0.000	0.000	0.000
206	A	666	ALA	0	-0.017	-0.022	60.194	0.003	0.003	0.000	0.000	0.000	0.000
207	A	667	LYS	1	1.014	1.003	55.819	0.026	0.026	0.000	0.000	0.000	0.000
208	A	668	LYS	1	0.916	0.964	58.010	0.034	0.034	0.000	0.000	0.000	0.000
209	A	669	THR	0	0.010	-0.009	54.192	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	670	ALA	0	-0.019	-0.011	56.621	0.003	0.003	0.000	0.000	0.000	0.000
211	A	671	SER	0	0.010	0.027	52.195	0.002	0.002	0.000	0.000	0.000	0.000
212	A	672	LEU	0	0.020	0.009	52.607	0.000	0.000	0.000	0.000	0.000	0.000
213	A	673	LEU	0	0.013	0.005	52.396	0.001	0.001	0.000	0.000	0.000	0.000
214	A	674	SER	0	-0.008	0.003	48.826	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	675	ARG	1	0.909	0.952	47.801	0.015	0.015	0.000	0.000	0.000	0.000
216	A	676	ASN	0	0.005	-0.001	47.708	0.003	0.003	0.000	0.000	0.000	0.000
217	A	677	ARG	1	0.853	0.906	43.827	0.065	0.065	0.000	0.000	0.000	0.000
218	A	678	GLU	-1	-0.816	-0.881	42.726	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	679	LEU	0	0.009	-0.003	42.793	0.000	0.000	0.000	0.000	0.000	0.000
220	A	680	GLU	-1	-0.856	-0.913	43.107	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	681	MET	0	-0.035	-0.003	38.721	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	682	LEU	0	-0.020	-0.023	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	683	SER	0	0.015	0.019	38.345	0.001	0.001	0.000	0.000	0.000	0.000
224	A	684	ALA	0	0.025	0.010	37.477	0.000	0.000	0.000	0.000	0.000	0.000
225	A	685	LYS	1	0.927	0.958	33.264	0.052	0.052	0.000	0.000	0.000	0.000
226	A	686	LEU	0	-0.049	-0.037	33.594	0.002	0.002	0.000	0.000	0.000	0.000
227	A	687	GLN	0	0.025	0.036	33.839	0.010	0.010	0.000	0.000	0.000	0.000
228	A	688	GLU	-1	-0.909	-0.946	29.789	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	689	MET	0	-0.074	-0.046	29.424	0.002	0.002	0.000	0.000	0.000	0.000
230	A	690	ASP	-1	-0.841	-0.916	29.043	0.007	0.007	0.000	0.000	0.000	0.000
231	A	691	GLU	-1	-0.931	-0.959	28.380	-0.071	-0.071	0.000	0.000	0.000	0.000
232	A	692	THR	0	-0.067	-0.036	24.235	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	693	ILE	0	-0.020	-0.012	24.289	0.006	0.006	0.000	0.000	0.000	0.000
234	A	694	ALA	0	0.033	0.025	24.745	0.014	0.014	0.000	0.000	0.000	0.000
235	A	695	ARG	1	0.905	0.948	19.612	0.170	0.170	0.000	0.000	0.000	0.000
236	A	696	LEU	0	-0.027	-0.020	19.607	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	697	GLU	-1	-0.846	-0.909	19.979	0.103	0.103	0.000	0.000	0.000	0.000
238	A	698	ARG	1	0.953	0.981	21.028	0.058	0.058	0.000	0.000	0.000	0.000
239	A	699	ALA	0	-0.030	-0.007	16.442	0.010	0.010	0.000	0.000	0.000	0.000
240	A	700	VAL	0	0.014	0.007	15.866	0.023	0.023	0.000	0.000	0.000	0.000
241	A	701	ALA	0	-0.013	-0.005	16.417	0.068	0.068	0.000	0.000	0.000	0.000
242	A	702	ALA	0	0.011	0.006	16.041	0.049	0.049	0.000	0.000	0.000	0.000
243	A	703	LYS	1	0.916	0.963	11.517	0.241	0.241	0.000	0.000	0.000	0.000
244	A	704	ARG	1	0.889	0.952	12.223	-0.348	-0.348	0.000	0.000	0.000	0.000
245	A	705	HIS	0	-0.040	-0.018	14.348	0.129	0.129	0.000	0.000	0.000	0.000
246	A	706	GLU	-1	-0.829	-0.933	10.903	0.369	0.369	0.000	0.000	0.000	0.000
247	A	707	LEU	0	-0.086	-0.039	7.746	0.218	0.218	0.000	0.000	0.000	0.000
248	A	708	ALA	0	-0.033	-0.021	10.583	0.334	0.334	0.000	0.000	0.000	0.000
249	A	709	GLU	-1	-0.983	-0.973	12.832	0.560	0.560	0.000	0.000	0.000	0.000
250	A	710	GLN	0	-0.037	-0.029	7.576	0.069	0.069	0.000	0.000	0.000	0.000
251	A	711	GLU	-1	-1.073	-1.014	9.209	2.658	2.658	0.000	0.000	0.000	0.000
252	A	712	ALA	0	-0.032	-0.011	10.771	-0.163	-0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:461:HIS)