FMO DATABASE

FMODB ID: YZQ62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2827636.36121
FMO2-HF: Nuclear repulsion	2729810.579911
FMO2-HF: Total energy	-97825.781299
FMO2-MP2: Total energy	-98113.636734

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.
-6.567	-3.577	0.156	-1.071	-2.074	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 : 0.035 / q_NPA : 0.002

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	-0.011	-0.011	3.193	-4.559	-2.463	0.065	-0.875	-1.286	0.002
4	A	464	ALA	0	0.008	0.004	2.885	-1.868	-1.132	0.092	-0.170	-0.657	0.000
5	A	465	GLN	0	0.036	0.016	4.523	-0.231	-0.073	-0.001	-0.026	-0.131	0.000
6	A	466	LYS	1	0.877	0.932	6.700	-2.748	-2.748	0.000	0.000	0.000	0.000
7	A	467	THR	0	0.041	0.033	7.789	-0.108	-0.108	0.000	0.000	0.000	0.000
8	A	468	GLU	-1	-0.810	-0.898	8.877	-0.695	-0.695	0.000	0.000	0.000	0.000
9	A	469	LEU	0	-0.016	-0.011	10.673	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	470	GLU	-1	-0.887	-0.954	12.079	1.073	1.073	0.000	0.000	0.000	0.000
11	A	471	GLN	0	-0.035	-0.018	12.925	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	472	HIS	0	-0.053	-0.030	13.753	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	473	GLU	-1	-0.794	-0.875	16.448	0.362	0.362	0.000	0.000	0.000	0.000
14	A	474	ALA	0	-0.007	0.006	18.095	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	475	LEU	0	-0.037	-0.025	18.137	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	476	LEU	0	-0.014	0.003	21.002	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	477	HIS	0	-0.013	-0.004	22.683	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	478	GLN	0	0.014	-0.003	24.089	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	479	ALA	0	0.013	0.006	25.337	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	480	ARG	1	0.864	0.913	25.685	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	481	GLN	0	0.013	0.005	28.862	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	482	TYR	0	0.007	0.016	29.339	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	483	ARG	1	0.946	0.946	30.596	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	484	GLN	0	-0.011	0.000	32.869	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	485	GLN	0	-0.008	-0.012	33.578	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	486	THR	0	-0.045	-0.027	34.723	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	487	LYS	1	0.868	0.921	35.015	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	488	ALA	0	0.009	0.022	38.916	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	489	ARG	1	0.785	0.863	40.550	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	490	GLN	0	-0.035	-0.038	41.140	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	491	GLN	0	0.012	0.002	43.031	0.000	0.000	0.000	0.000	0.000	0.000
32	A	492	TRP	0	0.004	0.001	45.039	0.000	0.000	0.000	0.000	0.000	0.000
33	A	493	LEU	0	-0.068	-0.043	44.700	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	494	GLU	-1	-0.844	-0.923	45.113	0.003	0.003	0.000	0.000	0.000	0.000
35	A	495	GLU	-1	-0.864	-0.916	49.095	0.026	0.026	0.000	0.000	0.000	0.000
36	A	496	MET	0	-0.043	-0.019	50.904	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	497	GLN	0	-0.068	-0.049	50.664	0.000	0.000	0.000	0.000	0.000	0.000
38	A	498	HIS	0	-0.029	0.004	53.310	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	499	ASP	-1	-0.864	-0.920	55.250	0.015	0.015	0.000	0.000	0.000	0.000
40	A	500	TYR	0	-0.016	-0.019	57.045	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	501	SER	0	-0.051	-0.015	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	502	GLY	0	0.022	0.010	56.289	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	503	PHE	0	-0.003	-0.001	57.669	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	504	VAL	0	-0.032	-0.020	60.627	0.002	0.002	0.000	0.000	0.000	0.000
45	A	505	GLN	0	0.014	0.012	63.971	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	506	GLY	0	0.048	0.023	66.249	0.000	0.000	0.000	0.000	0.000	0.000
47	A	507	VAL	0	0.010	-0.008	63.113	0.000	0.000	0.000	0.000	0.000	0.000
48	A	508	LYS	1	0.884	0.950	59.941	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	509	GLU	-1	-0.847	-0.914	63.990	0.006	0.006	0.000	0.000	0.000	0.000
50	A	510	VAL	0	-0.017	-0.015	67.278	0.000	0.000	0.000	0.000	0.000	0.000
51	A	511	LEU	0	-0.037	-0.012	61.079	0.000	0.000	0.000	0.000	0.000	0.000
52	A	512	LYS	1	0.855	0.909	63.187	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	513	ALA	0	-0.034	-0.004	64.883	0.001	0.001	0.000	0.000	0.000	0.000
54	A	514	ARG	1	0.765	0.854	60.436	0.008	0.008	0.000	0.000	0.000	0.000
55	A	515	ASP	-1	-0.882	-0.938	64.879	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	516	LEU	0	-0.084	-0.035	68.046	0.001	0.001	0.000	0.000	0.000	0.000
57	A	517	LEU	0	-0.068	-0.040	70.238	0.000	0.000	0.000	0.000	0.000	0.000
58	A	518	PRO	0	0.004	0.000	71.194	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	519	GLY	0	0.044	0.014	70.960	0.000	0.000	0.000	0.000	0.000	0.000
60	A	520	ILE	0	-0.034	-0.020	66.032	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	521	HIS	0	0.012	0.020	64.426	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	522	GLY	0	0.075	0.018	62.152	0.001	0.001	0.000	0.000	0.000	0.000
63	A	523	ALA	0	-0.060	-0.020	60.582	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	524	ILE	0	0.016	0.008	59.353	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	525	VAL	0	-0.018	-0.016	54.917	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	526	GLU	-1	-0.779	-0.863	55.494	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	527	LEU	0	-0.046	-0.012	56.820	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	528	ILE	0	-0.082	-0.032	55.170	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	529	ARG	1	0.858	0.920	45.339	0.053	0.053	0.000	0.000	0.000	0.000
70	A	530	VAL	0	-0.006	-0.016	50.678	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	531	PRO	0	0.007	0.011	47.347	0.000	0.000	0.000	0.000	0.000	0.000
72	A	532	ASP	-1	-0.755	-0.848	43.323	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	533	ARG	1	0.948	0.975	45.030	0.082	0.082	0.000	0.000	0.000	0.000
74	A	534	TYR	0	0.004	-0.022	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	535	GLU	-1	-0.817	-0.902	48.200	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	536	THR	0	0.075	0.034	48.978	0.003	0.003	0.000	0.000	0.000	0.000
77	A	537	ALA	0	0.017	0.028	51.086	0.003	0.003	0.000	0.000	0.000	0.000
78	A	538	ILE	0	0.015	0.001	53.454	0.003	0.003	0.000	0.000	0.000	0.000
79	A	539	GLU	-1	-0.759	-0.863	53.267	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	540	THR	0	-0.054	-0.027	54.590	0.004	0.004	0.000	0.000	0.000	0.000
81	A	541	ALA	0	-0.054	-0.021	57.052	0.002	0.002	0.000	0.000	0.000	0.000
82	A	542	LEU	0	-0.013	-0.002	57.382	0.002	0.002	0.000	0.000	0.000	0.000
83	A	543	GLY	0	0.040	0.022	59.128	0.002	0.002	0.000	0.000	0.000	0.000
84	A	544	GLY	0	-0.015	-0.028	60.349	0.001	0.001	0.000	0.000	0.000	0.000
85	A	545	ALA	0	-0.008	-0.006	62.668	0.001	0.001	0.000	0.000	0.000	0.000
86	A	546	MET	0	-0.015	0.014	56.524	0.000	0.000	0.000	0.000	0.000	0.000
87	A	547	GLN	0	0.021	0.009	59.746	0.002	0.002	0.000	0.000	0.000	0.000
88	A	548	HIS	0	-0.013	0.005	62.327	0.002	0.002	0.000	0.000	0.000	0.000
89	A	549	ILE	0	0.019	0.014	64.109	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	550	VAL	0	-0.007	0.005	64.475	0.000	0.000	0.000	0.000	0.000	0.000
91	A	551	VAL	0	-0.001	-0.013	66.895	0.001	0.001	0.000	0.000	0.000	0.000
92	A	552	ASP	-1	-0.826	-0.896	69.870	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	553	SER	0	0.006	-0.009	72.147	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	554	GLU	-1	-0.870	-0.936	75.175	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	555	GLN	0	-0.005	-0.003	77.474	0.001	0.001	0.000	0.000	0.000	0.000
96	A	556	ALA	0	0.030	0.024	73.632	0.001	0.001	0.000	0.000	0.000	0.000
97	A	557	ALA	0	0.045	0.020	73.820	0.001	0.001	0.000	0.000	0.000	0.000
98	A	558	ARG	1	0.827	0.906	74.791	0.011	0.011	0.000	0.000	0.000	0.000
99	A	559	GLN	0	0.022	0.012	76.825	0.000	0.000	0.000	0.000	0.000	0.000
100	A	560	ALA	0	0.064	0.047	72.140	0.001	0.001	0.000	0.000	0.000	0.000
101	A	561	ILE	0	-0.030	-0.019	74.211	0.001	0.001	0.000	0.000	0.000	0.000
102	A	562	HIS	0	-0.037	-0.023	75.816	0.001	0.001	0.000	0.000	0.000	0.000
103	A	563	TYR	0	0.050	0.032	70.158	0.001	0.001	0.000	0.000	0.000	0.000
104	A	564	LEU	0	-0.021	0.004	70.327	0.001	0.001	0.000	0.000	0.000	0.000
105	A	565	LYS	1	0.892	0.945	74.381	0.004	0.004	0.000	0.000	0.000	0.000
106	A	566	THR	0	-0.059	-0.042	77.787	0.001	0.001	0.000	0.000	0.000	0.000
107	A	567	ASN	0	-0.038	-0.015	74.570	0.002	0.002	0.000	0.000	0.000	0.000
108	A	568	GLY	0	0.000	0.021	75.196	0.001	0.001	0.000	0.000	0.000	0.000
109	A	569	TYR	0	-0.009	-0.017	70.830	0.001	0.001	0.000	0.000	0.000	0.000
110	A	570	GLY	0	0.035	0.025	70.372	0.000	0.000	0.000	0.000	0.000	0.000
111	A	571	ARG	1	0.907	0.932	70.536	0.005	0.005	0.000	0.000	0.000	0.000
112	A	572	ALA	0	0.046	0.023	68.524	0.000	0.000	0.000	0.000	0.000	0.000
113	A	573	THR	0	-0.027	-0.008	68.365	0.000	0.000	0.000	0.000	0.000	0.000
114	A	574	PHE	0	0.023	0.009	68.538	0.000	0.000	0.000	0.000	0.000	0.000
115	A	575	LEU	0	-0.015	-0.015	66.044	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	576	PRO	0	-0.023	0.000	69.938	0.000	0.000	0.000	0.000	0.000	0.000
117	A	577	LEU	0	0.042	0.007	67.237	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	578	ASP	-1	-0.842	-0.920	71.339	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	579	VAL	0	-0.009	-0.002	74.756	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	580	ILE	0	-0.067	-0.013	69.794	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	581	LYS	1	0.899	0.940	72.332	0.021	0.021	0.000	0.000	0.000	0.000
122	A	582	ALA	0	0.049	0.022	68.926	0.000	0.000	0.000	0.000	0.000	0.000
123	A	583	ARG	1	0.820	0.903	68.260	0.026	0.026	0.000	0.000	0.000	0.000
124	A	584	ALA	0	0.026	0.008	67.381	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	585	LEU	0	0.000	0.017	64.673	0.001	0.001	0.000	0.000	0.000	0.000
126	A	586	SER	0	-0.011	-0.022	68.785	0.000	0.000	0.000	0.000	0.000	0.000
127	A	587	GLU	-1	-0.881	-0.947	69.138	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	588	ARG	1	0.942	0.962	68.715	0.043	0.043	0.000	0.000	0.000	0.000
129	A	589	GLU	-1	-0.754	-0.832	68.525	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	590	ARG	1	0.802	0.863	59.896	0.053	0.053	0.000	0.000	0.000	0.000
131	A	591	ALA	0	0.002	-0.007	64.264	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	592	ALA	0	-0.072	-0.030	64.867	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	593	ILE	0	0.007	-0.005	61.903	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	594	ASP	-1	-0.896	-0.923	60.441	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	595	ARG	1	0.945	0.965	58.235	0.064	0.064	0.000	0.000	0.000	0.000
136	A	596	HIS	0	-0.018	0.004	57.639	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	597	PRO	0	0.015	0.001	53.583	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	598	ALA	0	-0.004	0.001	53.191	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	599	PHE	0	-0.002	0.002	54.848	0.004	0.004	0.000	0.000	0.000	0.000
140	A	600	VAL	0	-0.030	-0.005	51.832	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	601	GLY	0	0.051	0.012	54.288	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	602	ILE	0	-0.016	0.008	56.987	0.002	0.002	0.000	0.000	0.000	0.000
143	A	603	ALA	0	0.051	0.024	57.604	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	604	SER	0	0.003	-0.011	57.709	0.000	0.000	0.000	0.000	0.000	0.000
145	A	605	GLU	-1	-0.910	-0.937	58.249	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	606	LEU	0	-0.044	-0.007	52.989	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	607	VAL	0	-0.063	-0.025	53.162	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	608	GLU	-1	-0.921	-0.951	50.917	-0.049	-0.049	0.000	0.000	0.000	0.000
149	A	609	TYR	0	0.016	-0.018	54.904	0.003	0.003	0.000	0.000	0.000	0.000
150	A	610	ASP	-1	-0.784	-0.891	57.678	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	611	ARG	1	0.915	0.948	59.872	0.041	0.041	0.000	0.000	0.000	0.000
152	A	612	ALA	0	0.000	0.011	62.752	0.000	0.000	0.000	0.000	0.000	0.000
153	A	613	TYR	0	0.020	-0.006	61.208	0.001	0.001	0.000	0.000	0.000	0.000
154	A	614	ARG	1	0.973	0.992	63.716	0.039	0.039	0.000	0.000	0.000	0.000
155	A	615	ALA	0	-0.014	-0.008	64.710	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	616	ALA	0	0.043	0.017	65.474	0.000	0.000	0.000	0.000	0.000	0.000
157	A	617	ILE	0	0.017	0.011	60.169	0.000	0.000	0.000	0.000	0.000	0.000
158	A	618	ALA	0	0.030	0.007	63.436	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	619	HIS	0	-0.049	-0.017	65.365	0.001	0.001	0.000	0.000	0.000	0.000
160	A	620	LEU	0	-0.024	-0.010	63.372	0.001	0.001	0.000	0.000	0.000	0.000
161	A	621	LEU	0	-0.007	-0.015	58.935	0.000	0.000	0.000	0.000	0.000	0.000
162	A	622	GLY	0	0.023	0.020	62.491	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	623	HIS	0	-0.068	-0.036	64.693	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	624	VAL	0	-0.030	-0.016	60.487	0.001	0.001	0.000	0.000	0.000	0.000
165	A	625	ILE	0	-0.015	0.006	59.538	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	626	VAL	0	0.020	0.014	53.926	0.001	0.001	0.000	0.000	0.000	0.000
167	A	627	THR	0	-0.021	-0.029	55.656	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	628	ALA	0	0.007	-0.004	50.886	0.000	0.000	0.000	0.000	0.000	0.000
169	A	629	ASP	-1	-0.802	-0.898	51.293	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	630	LEU	0	0.099	0.035	53.285	0.001	0.001	0.000	0.000	0.000	0.000
171	A	631	LYS	1	0.885	0.938	55.309	0.068	0.068	0.000	0.000	0.000	0.000
172	A	632	GLY	0	0.031	-0.002	55.939	0.001	0.001	0.000	0.000	0.000	0.000
173	A	633	ALA	0	0.001	0.004	57.384	0.001	0.001	0.000	0.000	0.000	0.000
174	A	634	ASN	0	-0.060	-0.048	59.371	0.004	0.004	0.000	0.000	0.000	0.000
175	A	635	GLU	-1	-0.871	-0.912	58.837	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	636	LEU	0	0.019	-0.001	58.883	0.001	0.001	0.000	0.000	0.000	0.000
177	A	637	ALA	0	0.002	0.004	62.716	0.002	0.002	0.000	0.000	0.000	0.000
178	A	638	LYS	1	0.947	0.981	65.257	0.046	0.046	0.000	0.000	0.000	0.000
179	A	639	LEU	0	-0.032	-0.008	63.301	0.001	0.001	0.000	0.000	0.000	0.000
180	A	640	LEU	0	-0.029	-0.002	64.568	0.001	0.001	0.000	0.000	0.000	0.000
181	A	641	HIS	0	-0.039	-0.028	68.444	0.003	0.003	0.000	0.000	0.000	0.000
182	A	642	TYR	0	-0.027	-0.026	66.900	0.002	0.002	0.000	0.000	0.000	0.000
183	A	643	ARG	1	0.874	0.928	69.775	0.036	0.036	0.000	0.000	0.000	0.000
184	A	644	TYR	0	-0.058	-0.046	66.178	0.002	0.002	0.000	0.000	0.000	0.000
185	A	645	ARG	1	0.846	0.922	62.355	0.030	0.030	0.000	0.000	0.000	0.000
186	A	646	LEU	0	-0.022	-0.007	60.251	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	647	VAL	0	-0.023	-0.022	55.838	0.002	0.002	0.000	0.000	0.000	0.000
188	A	648	THR	0	-0.032	-0.015	53.588	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	649	LEU	0	-0.014	-0.016	48.471	0.002	0.002	0.000	0.000	0.000	0.000
190	A	650	ASP	-1	-0.923	-0.949	48.340	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	651	GLY	0	-0.013	-0.008	50.756	0.003	0.003	0.000	0.000	0.000	0.000
192	A	652	ASP	-1	-0.884	-0.917	53.945	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	653	VAL	0	-0.037	-0.033	56.454	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	654	VAL	0	-0.005	0.010	59.976	0.001	0.001	0.000	0.000	0.000	0.000
195	A	655	SER	0	0.017	0.001	62.870	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	656	PRO	0	0.014	0.001	66.023	0.000	0.000	0.000	0.000	0.000	0.000
197	A	657	GLY	0	0.018	0.010	69.654	0.001	0.001	0.000	0.000	0.000	0.000
198	A	658	GLY	0	0.002	0.004	67.220	0.001	0.001	0.000	0.000	0.000	0.000
199	A	659	ALA	0	-0.005	-0.007	67.961	0.001	0.001	0.000	0.000	0.000	0.000
200	A	660	MET	0	-0.047	-0.020	69.398	0.001	0.001	0.000	0.000	0.000	0.000
201	A	661	THR	0	-0.054	-0.020	67.120	0.002	0.002	0.000	0.000	0.000	0.000
202	A	662	GLY	0	0.035	0.010	66.042	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	663	GLY	0	-0.007	0.002	65.720	0.002	0.002	0.000	0.000	0.000	0.000
204	A	664	GLY	0	-0.007	0.003	62.997	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	665	ALA	0	0.022	0.015	58.069	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	666	ALA	0	-0.022	-0.019	60.215	0.002	0.002	0.000	0.000	0.000	0.000
207	A	667	LYS	1	1.008	1.000	55.743	0.003	0.003	0.000	0.000	0.000	0.000
208	A	668	LYS	1	0.918	0.962	58.030	0.016	0.016	0.000	0.000	0.000	0.000
209	A	669	THR	0	0.027	0.000	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	670	ALA	0	-0.019	-0.010	56.607	0.002	0.002	0.000	0.000	0.000	0.000
211	A	671	SER	0	-0.012	-0.007	52.327	0.000	0.000	0.000	0.000	0.000	0.000
212	A	672	LEU	0	-0.003	-0.004	52.577	0.000	0.000	0.000	0.000	0.000	0.000
213	A	673	LEU	0	0.017	-0.003	51.845	0.000	0.000	0.000	0.000	0.000	0.000
214	A	674	SER	0	0.003	0.007	48.747	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	675	ARG	1	0.891	0.936	47.772	0.002	0.002	0.000	0.000	0.000	0.000
216	A	676	ASN	0	0.027	0.005	47.686	0.003	0.003	0.000	0.000	0.000	0.000
217	A	677	ARG	1	0.820	0.883	44.048	0.046	0.046	0.000	0.000	0.000	0.000
218	A	678	GLU	-1	-0.803	-0.872	42.968	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	679	LEU	0	0.012	-0.001	42.771	0.000	0.000	0.000	0.000	0.000	0.000
220	A	680	GLU	-1	-0.812	-0.876	43.093	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	681	MET	0	-0.051	-0.009	38.745	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	682	LEU	0	-0.018	-0.022	38.607	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	683	SER	0	0.019	0.020	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	684	ALA	0	0.015	0.003	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	685	LYS	1	0.925	0.952	33.484	0.013	0.013	0.000	0.000	0.000	0.000
226	A	686	LEU	0	-0.025	-0.031	33.584	0.002	0.002	0.000	0.000	0.000	0.000
227	A	687	GLN	0	-0.035	-0.011	33.837	0.008	0.008	0.000	0.000	0.000	0.000
228	A	688	GLU	-1	-0.923	-0.949	29.735	-0.083	-0.083	0.000	0.000	0.000	0.000
229	A	689	MET	0	-0.072	-0.034	29.427	0.000	0.000	0.000	0.000	0.000	0.000
230	A	690	ASP	-1	-0.766	-0.867	29.042	0.011	0.011	0.000	0.000	0.000	0.000
231	A	691	GLU	-1	-0.885	-0.920	28.431	-0.088	-0.088	0.000	0.000	0.000	0.000
232	A	692	THR	0	-0.020	-0.019	24.249	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	693	ILE	0	-0.027	-0.005	24.292	0.004	0.004	0.000	0.000	0.000	0.000
234	A	694	ALA	0	0.031	0.018	24.758	0.009	0.009	0.000	0.000	0.000	0.000
235	A	695	ARG	1	0.883	0.937	20.375	0.142	0.142	0.000	0.000	0.000	0.000
236	A	696	LEU	0	-0.014	-0.014	19.501	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	697	GLU	-1	-0.814	-0.901	19.996	0.080	0.080	0.000	0.000	0.000	0.000
238	A	698	ARG	1	0.938	0.975	21.059	0.103	0.103	0.000	0.000	0.000	0.000
239	A	699	ALA	0	-0.014	0.000	16.530	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	700	VAL	0	0.007	0.004	15.896	0.002	0.002	0.000	0.000	0.000	0.000
241	A	701	ALA	0	-0.015	-0.007	16.454	0.048	0.048	0.000	0.000	0.000	0.000
242	A	702	ALA	0	0.014	0.007	16.140	0.024	0.024	0.000	0.000	0.000	0.000
243	A	703	LYS	1	0.819	0.910	11.286	0.296	0.296	0.000	0.000	0.000	0.000
244	A	704	ARG	1	0.810	0.873	12.275	-0.326	-0.326	0.000	0.000	0.000	0.000
245	A	705	HIS	0	-0.038	-0.011	14.348	0.070	0.070	0.000	0.000	0.000	0.000
246	A	706	GLU	-1	-0.840	-0.936	10.938	-0.248	-0.248	0.000	0.000	0.000	0.000
247	A	707	LEU	0	-0.088	-0.032	8.036	0.112	0.112	0.000	0.000	0.000	0.000
248	A	708	ALA	0	-0.037	-0.024	10.508	0.236	0.236	0.000	0.000	0.000	0.000
249	A	709	GLU	-1	-0.954	-0.966	12.963	0.145	0.145	0.000	0.000	0.000	0.000
250	A	710	GLN	0	-0.053	-0.038	7.596	-0.075	-0.075	0.000	0.000	0.000	0.000
251	A	711	GLU	-1	-0.957	-0.956	8.839	2.399	2.399	0.000	0.000	0.000	0.000
252	A	712	ALA	0	-0.036	-0.005	10.177	-0.007	-0.007	0.000	0.000	0.000	0.000

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