FMO DATABASE

FMODB ID: V5281

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2832571.144626
FMO2-HF: Nuclear repulsion	2734745.084855
FMO2-HF: Total energy	-97826.059772
FMO2-MP2: Total energy	-98113.777278

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.
-3.683	-1.239	0.051	-0.843	-1.653	0.001

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 : 0.045 / q_NPA : 0.005

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	-0.007	-0.003	3.394	-3.050	-1.462	0.014	-0.646	-0.956	0.001
4	A	464	ALA	0	0.005	0.009	3.172	-1.175	-0.479	0.038	-0.178	-0.557	0.000
5	A	465	GLN	0	0.019	0.007	4.751	0.048	0.208	-0.001	-0.019	-0.140	0.000
6	A	466	LYS	1	0.840	0.917	6.662	-2.381	-2.381	0.000	0.000	0.000	0.000
7	A	467	THR	0	0.035	0.015	8.257	-0.104	-0.104	0.000	0.000	0.000	0.000
8	A	468	GLU	-1	-0.824	-0.897	8.489	-0.553	-0.553	0.000	0.000	0.000	0.000
9	A	469	LEU	0	-0.015	-0.009	10.345	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	470	GLU	-1	-0.855	-0.943	11.652	0.943	0.943	0.000	0.000	0.000	0.000
11	A	471	GLN	0	-0.028	-0.020	12.460	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	472	HIS	0	-0.022	-0.008	13.994	-0.072	-0.072	0.000	0.000	0.000	0.000
13	A	473	GLU	-1	-0.798	-0.874	16.455	0.297	0.297	0.000	0.000	0.000	0.000
14	A	474	ALA	0	-0.004	0.005	18.214	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	475	LEU	0	-0.023	-0.016	17.793	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	476	LEU	0	-0.020	0.003	20.714	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	477	HIS	0	-0.021	-0.012	22.590	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	478	GLN	0	0.002	-0.007	23.975	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	479	ALA	0	0.013	0.009	25.018	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	480	ARG	1	0.843	0.895	25.415	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	481	GLN	0	0.016	0.010	28.678	0.000	0.000	0.000	0.000	0.000	0.000
22	A	482	TYR	0	0.024	0.012	29.135	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	483	ARG	1	0.944	0.952	30.463	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	484	GLN	0	0.006	0.008	32.435	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	485	GLN	0	-0.013	-0.009	33.325	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	486	THR	0	-0.019	-0.012	34.259	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	487	LYS	1	0.856	0.902	34.710	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	488	ALA	0	0.008	0.011	38.497	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	489	ARG	1	0.774	0.855	39.952	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	490	GLN	0	-0.031	-0.037	40.875	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	491	GLN	0	0.015	0.002	42.715	0.000	0.000	0.000	0.000	0.000	0.000
32	A	492	TRP	0	0.012	0.011	44.804	0.000	0.000	0.000	0.000	0.000	0.000
33	A	493	LEU	0	-0.059	-0.033	44.133	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	494	GLU	-1	-0.820	-0.906	44.707	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	495	GLU	-1	-0.865	-0.922	48.709	0.022	0.022	0.000	0.000	0.000	0.000
36	A	496	MET	0	-0.039	-0.015	50.445	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	497	GLN	0	-0.073	-0.047	50.475	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	498	HIS	0	-0.015	-0.002	53.095	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	499	ASP	-1	-0.867	-0.915	55.053	0.012	0.012	0.000	0.000	0.000	0.000
40	A	500	TYR	0	0.006	-0.006	56.955	0.000	0.000	0.000	0.000	0.000	0.000
41	A	501	SER	0	-0.036	-0.013	54.476	0.000	0.000	0.000	0.000	0.000	0.000
42	A	502	GLY	0	0.025	0.008	55.845	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	503	PHE	0	0.006	0.007	57.316	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	504	VAL	0	-0.028	-0.020	60.311	0.002	0.002	0.000	0.000	0.000	0.000
45	A	505	GLN	0	0.021	0.011	63.672	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	506	GLY	0	0.059	0.029	66.173	0.000	0.000	0.000	0.000	0.000	0.000
47	A	507	VAL	0	0.014	-0.008	62.737	0.000	0.000	0.000	0.000	0.000	0.000
48	A	508	LYS	1	0.848	0.935	59.490	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	509	GLU	-1	-0.801	-0.901	63.665	0.005	0.005	0.000	0.000	0.000	0.000
50	A	510	VAL	0	-0.012	0.002	66.949	0.000	0.000	0.000	0.000	0.000	0.000
51	A	511	LEU	0	-0.027	-0.008	60.810	0.000	0.000	0.000	0.000	0.000	0.000
52	A	512	LYS	1	0.812	0.884	62.891	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	513	ALA	0	-0.012	0.005	64.567	0.001	0.001	0.000	0.000	0.000	0.000
54	A	514	ARG	1	0.763	0.844	60.243	0.009	0.009	0.000	0.000	0.000	0.000
55	A	515	ASP	-1	-0.880	-0.933	64.733	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	516	LEU	0	-0.073	-0.033	67.744	0.001	0.001	0.000	0.000	0.000	0.000
57	A	517	LEU	0	-0.063	-0.030	69.708	0.000	0.000	0.000	0.000	0.000	0.000
58	A	518	PRO	0	-0.019	-0.009	71.009	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	519	GLY	0	0.063	0.021	70.471	0.000	0.000	0.000	0.000	0.000	0.000
60	A	520	ILE	0	-0.045	-0.029	65.805	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	521	HIS	0	0.017	0.023	63.942	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	522	GLY	0	0.077	0.024	61.860	0.001	0.001	0.000	0.000	0.000	0.000
63	A	523	ALA	0	-0.039	-0.013	60.414	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	524	ILE	0	0.001	-0.002	59.006	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	525	VAL	0	-0.025	-0.019	54.572	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	526	GLU	-1	-0.757	-0.852	55.205	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	527	LEU	0	-0.058	-0.018	56.850	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	528	ILE	0	-0.079	-0.036	55.119	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	529	ARG	1	0.790	0.869	45.362	0.052	0.052	0.000	0.000	0.000	0.000
70	A	530	VAL	0	-0.003	-0.022	50.243	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	531	PRO	0	0.018	0.021	46.917	0.000	0.000	0.000	0.000	0.000	0.000
72	A	532	ASP	-1	-0.776	-0.861	42.962	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	533	ARG	1	0.931	0.961	45.041	0.078	0.078	0.000	0.000	0.000	0.000
74	A	534	TYR	0	0.029	-0.002	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	535	GLU	-1	-0.793	-0.883	48.137	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	536	THR	0	0.054	0.022	48.537	0.002	0.002	0.000	0.000	0.000	0.000
77	A	537	ALA	0	0.014	0.026	50.771	0.003	0.003	0.000	0.000	0.000	0.000
78	A	538	ILE	0	-0.001	-0.010	53.163	0.003	0.003	0.000	0.000	0.000	0.000
79	A	539	GLU	-1	-0.786	-0.887	52.943	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	540	THR	0	-0.036	-0.015	54.232	0.004	0.004	0.000	0.000	0.000	0.000
81	A	541	ALA	0	-0.052	-0.019	56.779	0.001	0.001	0.000	0.000	0.000	0.000
82	A	542	LEU	0	-0.017	-0.002	57.096	0.002	0.002	0.000	0.000	0.000	0.000
83	A	543	GLY	0	0.047	0.020	58.885	0.002	0.002	0.000	0.000	0.000	0.000
84	A	544	GLY	0	-0.011	-0.025	59.926	0.000	0.000	0.000	0.000	0.000	0.000
85	A	545	ALA	0	-0.008	-0.005	62.217	0.001	0.001	0.000	0.000	0.000	0.000
86	A	546	MET	0	-0.011	0.016	56.218	0.000	0.000	0.000	0.000	0.000	0.000
87	A	547	GLN	0	0.016	0.006	59.115	0.002	0.002	0.000	0.000	0.000	0.000
88	A	548	HIS	0	-0.022	0.006	61.923	0.002	0.002	0.000	0.000	0.000	0.000
89	A	549	ILE	0	0.017	0.005	63.923	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	550	VAL	0	-0.005	0.007	63.970	0.000	0.000	0.000	0.000	0.000	0.000
91	A	551	VAL	0	-0.019	-0.015	66.507	0.001	0.001	0.000	0.000	0.000	0.000
92	A	552	ASP	-1	-0.828	-0.896	69.452	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	553	SER	0	-0.002	-0.015	71.707	0.000	0.000	0.000	0.000	0.000	0.000
94	A	554	GLU	-1	-0.819	-0.910	74.707	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	555	GLN	0	-0.027	-0.010	77.007	0.000	0.000	0.000	0.000	0.000	0.000
96	A	556	ALA	0	0.039	0.030	72.857	0.001	0.001	0.000	0.000	0.000	0.000
97	A	557	ALA	0	0.034	0.020	73.354	0.001	0.001	0.000	0.000	0.000	0.000
98	A	558	ARG	1	0.787	0.868	74.313	0.012	0.012	0.000	0.000	0.000	0.000
99	A	559	GLN	0	0.026	0.013	76.604	0.000	0.000	0.000	0.000	0.000	0.000
100	A	560	ALA	0	0.055	0.045	71.703	0.001	0.001	0.000	0.000	0.000	0.000
101	A	561	ILE	0	-0.025	-0.018	73.766	0.001	0.001	0.000	0.000	0.000	0.000
102	A	562	HIS	0	-0.024	-0.018	75.418	0.001	0.001	0.000	0.000	0.000	0.000
103	A	563	TYR	0	0.025	0.021	69.502	0.001	0.001	0.000	0.000	0.000	0.000
104	A	564	LEU	0	-0.027	0.007	69.987	0.001	0.001	0.000	0.000	0.000	0.000
105	A	565	LYS	1	0.882	0.941	74.059	0.004	0.004	0.000	0.000	0.000	0.000
106	A	566	THR	0	-0.065	-0.054	77.535	0.001	0.001	0.000	0.000	0.000	0.000
107	A	567	ASN	0	-0.036	-0.013	74.130	0.002	0.002	0.000	0.000	0.000	0.000
108	A	568	GLY	0	0.019	0.025	74.906	0.001	0.001	0.000	0.000	0.000	0.000
109	A	569	TYR	0	-0.018	-0.008	70.398	0.001	0.001	0.000	0.000	0.000	0.000
110	A	570	GLY	0	0.021	0.015	70.342	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	571	ARG	1	0.898	0.926	70.176	0.005	0.005	0.000	0.000	0.000	0.000
112	A	572	ALA	0	0.043	0.031	68.082	0.000	0.000	0.000	0.000	0.000	0.000
113	A	573	THR	0	-0.030	-0.020	67.612	0.000	0.000	0.000	0.000	0.000	0.000
114	A	574	PHE	0	0.018	0.007	68.303	0.000	0.000	0.000	0.000	0.000	0.000
115	A	575	LEU	0	-0.020	-0.015	65.587	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	576	PRO	0	-0.002	0.013	69.429	0.000	0.000	0.000	0.000	0.000	0.000
117	A	577	LEU	0	0.020	-0.008	67.107	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	578	ASP	-1	-0.805	-0.894	71.276	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	579	VAL	0	-0.010	0.000	74.825	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	580	ILE	0	-0.037	0.018	69.463	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	581	LYS	1	0.833	0.891	71.845	0.021	0.021	0.000	0.000	0.000	0.000
122	A	582	ALA	0	0.064	0.034	68.439	0.000	0.000	0.000	0.000	0.000	0.000
123	A	583	ARG	1	0.812	0.902	67.823	0.026	0.026	0.000	0.000	0.000	0.000
124	A	584	ALA	0	0.035	0.015	66.932	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	585	LEU	0	0.006	0.015	64.478	0.001	0.001	0.000	0.000	0.000	0.000
126	A	586	SER	0	-0.020	-0.030	68.523	0.000	0.000	0.000	0.000	0.000	0.000
127	A	587	GLU	-1	-0.883	-0.953	69.123	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	588	ARG	1	0.940	0.967	68.790	0.040	0.040	0.000	0.000	0.000	0.000
129	A	589	GLU	-1	-0.740	-0.818	68.515	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	590	ARG	1	0.789	0.856	60.041	0.050	0.050	0.000	0.000	0.000	0.000
131	A	591	ALA	0	-0.001	-0.009	64.410	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	592	ALA	0	-0.071	-0.027	65.103	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	593	ILE	0	-0.013	-0.014	61.817	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	594	ASP	-1	-0.871	-0.925	60.308	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	595	ARG	1	0.942	0.974	58.046	0.060	0.060	0.000	0.000	0.000	0.000
136	A	596	HIS	0	0.000	0.002	57.845	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	597	PRO	0	-0.011	-0.014	53.806	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	598	ALA	0	0.003	0.013	53.204	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	599	PHE	0	0.006	0.010	54.893	0.004	0.004	0.000	0.000	0.000	0.000
140	A	600	VAL	0	-0.046	-0.016	51.680	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	601	GLY	0	0.066	0.023	54.339	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	602	ILE	0	-0.032	-0.002	57.037	0.002	0.002	0.000	0.000	0.000	0.000
143	A	603	ALA	0	0.041	0.017	57.452	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	604	SER	0	-0.005	-0.014	57.582	0.000	0.000	0.000	0.000	0.000	0.000
145	A	605	GLU	-1	-0.882	-0.919	57.821	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	606	LEU	0	-0.042	-0.005	52.633	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	607	VAL	0	-0.041	-0.019	52.884	0.000	0.000	0.000	0.000	0.000	0.000
148	A	608	GLU	-1	-0.884	-0.924	50.334	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	609	TYR	0	0.000	-0.020	54.455	0.003	0.003	0.000	0.000	0.000	0.000
150	A	610	ASP	-1	-0.775	-0.885	57.517	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	611	ARG	1	0.906	0.942	59.970	0.041	0.041	0.000	0.000	0.000	0.000
152	A	612	ALA	0	-0.014	-0.002	62.906	0.000	0.000	0.000	0.000	0.000	0.000
153	A	613	TYR	0	0.040	-0.001	60.790	0.001	0.001	0.000	0.000	0.000	0.000
154	A	614	ARG	1	0.963	0.990	63.463	0.038	0.038	0.000	0.000	0.000	0.000
155	A	615	ALA	0	-0.012	-0.008	64.412	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	616	ALA	0	0.040	0.013	65.490	0.000	0.000	0.000	0.000	0.000	0.000
157	A	617	ILE	0	0.011	0.007	59.957	0.000	0.000	0.000	0.000	0.000	0.000
158	A	618	ALA	0	0.032	0.008	63.137	0.000	0.000	0.000	0.000	0.000	0.000
159	A	619	HIS	0	-0.058	-0.023	65.060	0.001	0.001	0.000	0.000	0.000	0.000
160	A	620	LEU	0	-0.020	-0.009	63.091	0.001	0.001	0.000	0.000	0.000	0.000
161	A	621	LEU	0	-0.008	-0.011	58.504	0.000	0.000	0.000	0.000	0.000	0.000
162	A	622	GLY	0	0.049	0.035	62.055	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	623	HIS	0	-0.058	-0.033	64.536	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	624	VAL	0	-0.016	-0.016	60.347	0.001	0.001	0.000	0.000	0.000	0.000
165	A	625	ILE	0	-0.017	0.003	59.070	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	626	VAL	0	0.016	0.016	53.330	0.001	0.001	0.000	0.000	0.000	0.000
167	A	627	THR	0	-0.034	-0.036	55.343	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	628	ALA	0	-0.005	-0.010	50.820	0.000	0.000	0.000	0.000	0.000	0.000
169	A	629	ASP	-1	-0.787	-0.888	50.928	-0.061	-0.061	0.000	0.000	0.000	0.000
170	A	630	LEU	0	0.082	0.034	53.143	0.002	0.002	0.000	0.000	0.000	0.000
171	A	631	LYS	1	0.876	0.932	55.685	0.063	0.063	0.000	0.000	0.000	0.000
172	A	632	GLY	0	0.037	-0.002	56.137	0.001	0.001	0.000	0.000	0.000	0.000
173	A	633	ALA	0	-0.007	0.002	57.380	0.001	0.001	0.000	0.000	0.000	0.000
174	A	634	ASN	0	-0.035	-0.035	59.237	0.004	0.004	0.000	0.000	0.000	0.000
175	A	635	GLU	-1	-0.862	-0.903	59.012	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	636	LEU	0	0.019	0.004	58.545	0.001	0.001	0.000	0.000	0.000	0.000
177	A	637	ALA	0	-0.005	0.001	62.612	0.002	0.002	0.000	0.000	0.000	0.000
178	A	638	LYS	1	0.937	0.973	65.045	0.042	0.042	0.000	0.000	0.000	0.000
179	A	639	LEU	0	-0.030	-0.017	63.272	0.001	0.001	0.000	0.000	0.000	0.000
180	A	640	LEU	0	-0.034	-0.001	64.259	0.001	0.001	0.000	0.000	0.000	0.000
181	A	641	HIS	0	-0.032	-0.020	68.131	0.003	0.003	0.000	0.000	0.000	0.000
182	A	642	TYR	0	-0.009	-0.018	66.597	0.002	0.002	0.000	0.000	0.000	0.000
183	A	643	ARG	1	0.851	0.910	69.466	0.034	0.034	0.000	0.000	0.000	0.000
184	A	644	TYR	0	-0.056	-0.045	66.147	0.001	0.001	0.000	0.000	0.000	0.000
185	A	645	ARG	1	0.827	0.917	61.814	0.029	0.029	0.000	0.000	0.000	0.000
186	A	646	LEU	0	-0.027	-0.002	60.058	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	647	VAL	0	-0.010	-0.013	55.488	0.002	0.002	0.000	0.000	0.000	0.000
188	A	648	THR	0	-0.031	-0.028	52.998	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	649	LEU	0	-0.016	-0.027	47.963	0.001	0.001	0.000	0.000	0.000	0.000
190	A	650	ASP	-1	-0.915	-0.947	47.606	-0.054	-0.054	0.000	0.000	0.000	0.000
191	A	651	GLY	0	0.013	0.012	50.092	0.003	0.003	0.000	0.000	0.000	0.000
192	A	652	ASP	-1	-0.882	-0.910	53.467	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	653	VAL	0	-0.044	-0.034	56.002	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	654	VAL	0	-0.007	0.006	59.526	0.001	0.001	0.000	0.000	0.000	0.000
195	A	655	SER	0	0.019	-0.005	62.564	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	656	PRO	0	0.034	0.015	65.854	0.000	0.000	0.000	0.000	0.000	0.000
197	A	657	GLY	0	-0.005	0.002	69.602	0.001	0.001	0.000	0.000	0.000	0.000
198	A	658	GLY	0	0.001	0.006	66.917	0.001	0.001	0.000	0.000	0.000	0.000
199	A	659	ALA	0	0.007	-0.007	67.780	0.001	0.001	0.000	0.000	0.000	0.000
200	A	660	MET	0	-0.055	-0.014	68.903	0.001	0.001	0.000	0.000	0.000	0.000
201	A	661	THR	0	-0.050	-0.033	66.614	0.002	0.002	0.000	0.000	0.000	0.000
202	A	662	GLY	0	0.033	0.019	65.572	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	663	GLY	0	-0.010	-0.004	65.093	0.002	0.002	0.000	0.000	0.000	0.000
204	A	664	GLY	0	0.008	0.013	62.327	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	665	ALA	0	0.036	0.014	57.307	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	666	ALA	0	0.017	0.015	59.463	0.002	0.002	0.000	0.000	0.000	0.000
207	A	667	LYS	1	0.943	0.963	55.665	0.003	0.003	0.000	0.000	0.000	0.000
208	A	668	LYS	1	0.936	0.971	57.424	0.015	0.015	0.000	0.000	0.000	0.000
209	A	669	THR	0	0.007	-0.010	53.372	0.000	0.000	0.000	0.000	0.000	0.000
210	A	670	ALA	0	-0.033	-0.020	55.946	0.002	0.002	0.000	0.000	0.000	0.000
211	A	671	SER	0	0.019	-0.003	51.999	0.001	0.001	0.000	0.000	0.000	0.000
212	A	672	LEU	0	-0.007	0.006	52.194	0.000	0.000	0.000	0.000	0.000	0.000
213	A	673	LEU	0	0.002	-0.004	51.474	0.000	0.000	0.000	0.000	0.000	0.000
214	A	674	SER	0	-0.004	-0.008	48.332	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	675	ARG	1	0.849	0.922	47.420	0.003	0.003	0.000	0.000	0.000	0.000
216	A	676	ASN	0	0.028	0.012	47.350	0.003	0.003	0.000	0.000	0.000	0.000
217	A	677	ARG	1	0.835	0.898	43.681	0.044	0.044	0.000	0.000	0.000	0.000
218	A	678	GLU	-1	-0.804	-0.874	42.614	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	679	LEU	0	0.008	0.002	42.423	0.000	0.000	0.000	0.000	0.000	0.000
220	A	680	GLU	-1	-0.810	-0.869	42.769	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	681	MET	0	-0.057	-0.014	38.457	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	682	LEU	0	-0.022	-0.028	38.269	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	683	SER	0	0.029	0.020	37.903	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	684	ALA	0	0.006	-0.001	37.342	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	685	LYS	1	0.913	0.945	33.123	0.010	0.010	0.000	0.000	0.000	0.000
226	A	686	LEU	0	-0.021	-0.029	33.192	0.003	0.003	0.000	0.000	0.000	0.000
227	A	687	GLN	0	-0.041	-0.005	33.653	0.008	0.008	0.000	0.000	0.000	0.000
228	A	688	GLU	-1	-0.922	-0.952	29.428	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	689	MET	0	-0.052	-0.010	29.083	0.000	0.000	0.000	0.000	0.000	0.000
230	A	690	ASP	-1	-0.758	-0.854	28.780	0.004	0.004	0.000	0.000	0.000	0.000
231	A	691	GLU	-1	-0.893	-0.936	28.367	-0.095	-0.095	0.000	0.000	0.000	0.000
232	A	692	THR	0	-0.048	-0.023	24.045	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	693	ILE	0	-0.044	-0.011	24.143	0.003	0.003	0.000	0.000	0.000	0.000
234	A	694	ALA	0	0.047	0.026	24.466	0.005	0.005	0.000	0.000	0.000	0.000
235	A	695	ARG	1	0.868	0.927	20.698	0.137	0.137	0.000	0.000	0.000	0.000
236	A	696	LEU	0	-0.004	-0.001	19.179	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	697	GLU	-1	-0.800	-0.898	19.859	0.059	0.059	0.000	0.000	0.000	0.000
238	A	698	ARG	1	0.940	0.973	21.053	0.107	0.107	0.000	0.000	0.000	0.000
239	A	699	ALA	0	0.002	0.010	16.645	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	700	VAL	0	0.002	-0.004	16.087	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	701	ALA	0	-0.034	-0.016	16.672	0.042	0.042	0.000	0.000	0.000	0.000
242	A	702	ALA	0	0.016	0.007	16.402	0.030	0.030	0.000	0.000	0.000	0.000
243	A	703	LYS	1	0.805	0.891	11.502	0.284	0.284	0.000	0.000	0.000	0.000
244	A	704	ARG	1	0.812	0.877	12.481	-0.274	-0.274	0.000	0.000	0.000	0.000
245	A	705	HIS	0	-0.080	-0.040	14.469	0.067	0.067	0.000	0.000	0.000	0.000
246	A	706	GLU	-1	-0.838	-0.932	10.775	-0.293	-0.293	0.000	0.000	0.000	0.000
247	A	707	LEU	0	-0.072	-0.020	8.089	0.068	0.068	0.000	0.000	0.000	0.000
248	A	708	ALA	0	-0.020	-0.017	10.172	0.218	0.218	0.000	0.000	0.000	0.000
249	A	709	GLU	-1	-0.896	-0.931	12.932	0.170	0.170	0.000	0.000	0.000	0.000
250	A	710	GLN	0	-0.039	-0.030	7.529	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	711	GLU	-1	-0.932	-0.939	8.881	2.363	2.363	0.000	0.000	0.000	0.000
252	A	712	ALA	0	-0.092	-0.034	9.812	0.051	0.051	0.000	0.000	0.000	0.000

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