FMO DATABASE

FMODB ID: 524LZ

Calculation Name: 5DE2-A-Xray372

Preferred Name: Serine/threonine-protein kinase NEK7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5DE2

Chain ID: A

ChEMBL ID: CHEMBL4849

UniProt ID: Q8TDX7

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3718498.895117
FMO2-HF: Nuclear repulsion	3608472.087326
FMO2-HF: Total energy	-110026.807791
FMO2-MP2: Total energy	-110339.878241

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:20:LYS)

Summations of interaction energy for fragment #1(A:20:LYS)

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.
-86.248	-82.471	15.955	-10.851	-8.881	-0.113

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.925

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	22	LEU	0	0.025	0.008	3.847	-3.821	-1.469	-0.020	-1.225	-1.108	0.005
4	A	23	ARG	1	0.925	0.955	4.347	42.849	42.996	-0.001	-0.004	-0.141	0.000
5	A	24	PRO	0	0.011	-0.002	8.663	-0.213	-0.213	0.000	0.000	0.000	0.000
6	A	25	ASP	-1	-0.883	-0.939	11.139	-22.518	-22.518	0.000	0.000	0.000	0.000
7	A	26	MET	0	-0.024	0.012	8.875	-0.595	-0.595	0.000	0.000	0.000	0.000
8	A	27	GLY	0	0.021	0.014	12.034	0.821	0.821	0.000	0.000	0.000	0.000
9	A	28	TYR	0	-0.039	-0.066	11.371	-2.350	-2.350	0.000	0.000	0.000	0.000
10	A	29	ASN	0	-0.055	-0.035	11.105	-0.540	-0.540	0.000	0.000	0.000	0.000
11	A	30	THR	0	-0.006	-0.023	5.765	-2.168	-2.168	0.000	0.000	0.000	0.000
12	A	31	LEU	0	-0.029	-0.023	3.127	3.028	3.582	0.018	-0.145	-0.427	-0.001
13	A	32	ALA	0	-0.044	-0.015	2.965	0.399	1.269	0.254	-0.258	-0.866	0.000
14	A	33	ASN	0	-0.014	-0.005	3.974	2.317	2.388	0.003	-0.012	-0.061	0.000
15	A	34	PHE	0	-0.005	0.008	6.746	4.771	4.771	0.000	0.000	0.000	0.000
16	A	35	ARG	1	0.902	0.955	7.150	17.418	17.418	0.000	0.000	0.000	0.000
17	A	36	ILE	0	0.000	-0.023	7.779	2.658	2.658	0.000	0.000	0.000	0.000
18	A	37	GLU	-1	-0.822	-0.890	11.198	-16.946	-16.946	0.000	0.000	0.000	0.000
19	A	38	LYS	1	0.888	0.931	14.796	17.284	17.284	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.880	0.953	14.559	19.698	19.698	0.000	0.000	0.000	0.000
21	A	40	ILE	0	-0.058	-0.041	17.034	0.945	0.945	0.000	0.000	0.000	0.000
22	A	41	GLY	0	0.034	0.022	18.727	0.941	0.941	0.000	0.000	0.000	0.000
23	A	42	ARG	1	0.860	0.922	18.002	14.859	14.859	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.008	0.016	19.140	0.894	0.894	0.000	0.000	0.000	0.000
25	A	44	GLN	0	-0.020	-0.014	20.207	-0.537	-0.537	0.000	0.000	0.000	0.000
26	A	45	PHE	0	0.038	0.015	18.314	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	46	SER	0	0.043	0.028	15.432	-0.861	-0.861	0.000	0.000	0.000	0.000
28	A	47	GLU	-1	-0.796	-0.872	13.736	-17.738	-17.738	0.000	0.000	0.000	0.000
29	A	48	VAL	0	-0.019	-0.010	14.220	-1.362	-1.362	0.000	0.000	0.000	0.000
30	A	49	TYR	0	0.027	-0.001	11.954	0.765	0.765	0.000	0.000	0.000	0.000
31	A	50	ARG	1	0.844	0.917	14.778	15.875	15.875	0.000	0.000	0.000	0.000
32	A	51	ALA	0	-0.007	-0.012	11.530	-1.070	-1.070	0.000	0.000	0.000	0.000
33	A	52	ALA	0	0.000	0.006	12.454	1.617	1.617	0.000	0.000	0.000	0.000
34	A	53	CYS	0	0.001	0.015	11.466	-2.755	-2.755	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.020	-0.032	7.350	1.625	1.625	0.000	0.000	0.000	0.000
36	A	55	LEU	0	-0.061	-0.010	10.820	0.982	0.982	0.000	0.000	0.000	0.000
37	A	56	ASP	-1	-0.760	-0.878	13.054	-17.123	-17.123	0.000	0.000	0.000	0.000
38	A	57	GLY	0	-0.006	0.011	15.142	0.938	0.938	0.000	0.000	0.000	0.000
39	A	58	VAL	0	-0.038	-0.013	16.363	0.622	0.622	0.000	0.000	0.000	0.000
40	A	59	PRO	0	-0.059	-0.027	16.251	-1.229	-1.229	0.000	0.000	0.000	0.000
41	A	60	VAL	0	0.001	-0.010	13.701	0.712	0.712	0.000	0.000	0.000	0.000
42	A	61	ALA	0	-0.005	-0.006	15.915	-0.386	-0.386	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.020	-0.008	8.418	-0.488	-0.488	0.000	0.000	0.000	0.000
44	A	63	LYS	1	0.860	0.930	13.051	16.247	16.247	0.000	0.000	0.000	0.000
45	A	64	LYS	1	0.881	0.959	5.127	45.503	45.503	0.000	0.000	0.000	0.000
46	A	65	VAL	0	0.007	-0.017	11.783	1.501	1.501	0.000	0.000	0.000	0.000
47	A	66	GLN	0	0.053	0.018	12.394	-0.716	-0.716	0.000	0.000	0.000	0.000
48	A	67	ILE	0	-0.002	-0.019	13.617	1.421	1.421	0.000	0.000	0.000	0.000
49	A	68	PHE	0	-0.050	-0.017	11.971	1.524	1.524	0.000	0.000	0.000	0.000
50	A	69	ASP	-1	-0.863	-0.931	13.042	-21.632	-21.632	0.000	0.000	0.000	0.000
51	A	70	LEU	0	-0.017	0.001	16.218	0.960	0.960	0.000	0.000	0.000	0.000
52	A	71	MET	0	-0.055	-0.006	18.457	0.730	0.730	0.000	0.000	0.000	0.000
53	A	72	ASP	-1	-0.810	-0.902	20.056	-13.056	-13.056	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.006	-0.026	22.190	-0.295	-0.295	0.000	0.000	0.000	0.000
55	A	74	LYS	1	0.845	0.907	23.123	10.903	10.903	0.000	0.000	0.000	0.000
56	A	75	ALA	0	0.052	0.027	22.878	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.904	0.940	17.862	16.200	16.200	0.000	0.000	0.000	0.000
58	A	77	ALA	0	-0.021	-0.010	20.331	-0.493	-0.493	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.795	-0.886	22.782	-11.731	-11.731	0.000	0.000	0.000	0.000
60	A	79	CYS	0	-0.042	-0.006	18.488	-0.145	-0.145	0.000	0.000	0.000	0.000
61	A	80	ILE	0	0.025	0.002	17.265	-0.182	-0.182	0.000	0.000	0.000	0.000
62	A	81	LYS	1	0.819	0.915	19.875	14.266	14.266	0.000	0.000	0.000	0.000
63	A	82	GLU	-1	-0.776	-0.873	23.081	-11.759	-11.759	0.000	0.000	0.000	0.000
64	A	83	ILE	0	-0.010	-0.010	17.075	0.016	0.016	0.000	0.000	0.000	0.000
65	A	84	ASP	-1	-0.828	-0.920	20.140	-15.590	-15.590	0.000	0.000	0.000	0.000
66	A	85	LEU	0	0.000	0.010	21.783	0.286	0.286	0.000	0.000	0.000	0.000
67	A	86	LEU	0	0.021	0.005	22.025	0.269	0.269	0.000	0.000	0.000	0.000
68	A	87	LYS	1	0.843	0.934	17.773	17.248	17.248	0.000	0.000	0.000	0.000
69	A	88	GLN	0	-0.057	-0.035	21.478	0.475	0.475	0.000	0.000	0.000	0.000
70	A	89	LEU	0	-0.038	0.011	24.903	0.644	0.644	0.000	0.000	0.000	0.000
71	A	90	ASN	0	-0.052	-0.051	25.379	-0.694	-0.694	0.000	0.000	0.000	0.000
72	A	91	HIS	0	0.077	0.044	27.799	0.159	0.159	0.000	0.000	0.000	0.000
73	A	92	PRO	0	0.018	0.015	28.888	-0.362	-0.362	0.000	0.000	0.000	0.000
74	A	93	ASN	0	-0.033	-0.037	30.076	0.094	0.094	0.000	0.000	0.000	0.000
75	A	94	VAL	0	-0.014	0.006	25.897	0.080	0.080	0.000	0.000	0.000	0.000
76	A	95	ILE	0	-0.058	-0.012	21.642	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	96	LYS	1	0.880	0.945	21.933	13.745	13.745	0.000	0.000	0.000	0.000
78	A	97	PHE	0	0.013	0.008	18.578	-0.780	-0.780	0.000	0.000	0.000	0.000
79	A	98	TYR	0	0.012	-0.014	16.316	0.640	0.640	0.000	0.000	0.000	0.000
80	A	99	ALA	0	0.042	0.027	13.287	0.071	0.071	0.000	0.000	0.000	0.000
81	A	100	SER	0	-0.025	-0.037	13.311	0.580	0.580	0.000	0.000	0.000	0.000
82	A	101	PHE	0	0.002	0.030	6.359	1.957	1.957	0.000	0.000	0.000	0.000
83	A	102	ILE	0	0.021	0.013	9.765	-1.043	-1.043	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.768	-0.889	4.382	-58.165	-58.021	-0.001	-0.019	-0.124	0.000
85	A	104	ASP	-1	-0.865	-0.920	1.777	-137.215	-137.607	15.703	-9.183	-6.129	-0.117
86	A	105	ASN	0	-0.011	-0.001	5.070	4.384	4.415	-0.001	-0.005	-0.025	0.000
87	A	106	GLU	-1	-0.832	-0.907	7.670	-31.779	-31.779	0.000	0.000	0.000	0.000
88	A	107	LEU	0	-0.003	-0.005	9.664	-1.298	-1.298	0.000	0.000	0.000	0.000
89	A	108	ASN	0	-0.033	-0.029	7.331	-0.494	-0.494	0.000	0.000	0.000	0.000
90	A	109	ILE	0	-0.014	-0.018	10.467	0.897	0.897	0.000	0.000	0.000	0.000
91	A	110	VAL	0	-0.012	0.010	11.387	-0.332	-0.332	0.000	0.000	0.000	0.000
92	A	111	LEU	0	-0.013	-0.015	13.954	1.227	1.227	0.000	0.000	0.000	0.000
93	A	112	GLU	-1	-0.771	-0.861	17.516	-13.316	-13.316	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.013	-0.006	18.812	0.013	0.013	0.000	0.000	0.000	0.000
95	A	114	ALA	0	0.001	-0.013	20.902	0.573	0.573	0.000	0.000	0.000	0.000
96	A	115	ASP	-1	-0.834	-0.894	23.015	-13.315	-13.315	0.000	0.000	0.000	0.000
97	A	116	ALA	0	-0.056	-0.021	24.920	0.316	0.316	0.000	0.000	0.000	0.000
98	A	117	GLY	0	0.002	0.007	28.202	0.435	0.435	0.000	0.000	0.000	0.000
99	A	118	ASP	-1	-0.787	-0.889	29.416	-10.684	-10.684	0.000	0.000	0.000	0.000
100	A	119	LEU	0	0.066	0.027	31.391	0.305	0.305	0.000	0.000	0.000	0.000
101	A	120	SER	0	0.015	0.007	32.734	0.454	0.454	0.000	0.000	0.000	0.000
102	A	121	ARG	1	0.859	0.930	28.116	11.085	11.085	0.000	0.000	0.000	0.000
103	A	122	MET	0	-0.015	0.001	34.595	0.306	0.306	0.000	0.000	0.000	0.000
104	A	123	ILE	0	0.032	0.013	37.427	0.261	0.261	0.000	0.000	0.000	0.000
105	A	124	LYS	1	0.907	0.953	36.682	8.778	8.778	0.000	0.000	0.000	0.000
106	A	125	HIS	0	-0.003	0.017	38.517	0.108	0.108	0.000	0.000	0.000	0.000
107	A	126	PHE	0	0.017	-0.005	40.263	0.206	0.206	0.000	0.000	0.000	0.000
108	A	127	LYS	1	0.869	0.933	42.531	7.502	7.502	0.000	0.000	0.000	0.000
109	A	128	LYS	1	0.912	0.956	38.950	8.233	8.233	0.000	0.000	0.000	0.000
110	A	129	GLN	0	-0.033	-0.003	44.006	0.157	0.157	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.924	0.963	46.258	6.583	6.583	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.935	0.977	46.240	7.003	7.003	0.000	0.000	0.000	0.000
113	A	132	LEU	0	0.057	0.040	46.739	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	133	ILE	0	-0.023	-0.007	41.483	0.003	0.003	0.000	0.000	0.000	0.000
115	A	134	PRO	0	0.022	0.012	45.779	0.074	0.074	0.000	0.000	0.000	0.000
116	A	135	GLU	-1	-0.635	-0.778	46.584	-6.583	-6.583	0.000	0.000	0.000	0.000
117	A	136	ARG	1	0.910	0.966	46.838	6.418	6.418	0.000	0.000	0.000	0.000
118	A	137	THR	0	-0.039	-0.031	42.135	-0.102	-0.102	0.000	0.000	0.000	0.000
119	A	138	VAL	0	0.015	0.007	42.451	-0.227	-0.227	0.000	0.000	0.000	0.000
120	A	139	TRP	0	0.053	-0.004	42.043	-0.332	-0.332	0.000	0.000	0.000	0.000
121	A	140	LYS	1	0.946	0.990	39.893	7.876	7.876	0.000	0.000	0.000	0.000
122	A	141	TYR	0	-0.033	-0.013	36.300	-0.085	-0.085	0.000	0.000	0.000	0.000
123	A	142	PHE	0	0.075	0.030	37.554	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	143	VAL	0	0.035	0.020	39.038	-0.133	-0.133	0.000	0.000	0.000	0.000
125	A	144	GLN	0	0.006	-0.007	35.219	-0.342	-0.342	0.000	0.000	0.000	0.000
126	A	145	LEU	0	-0.004	0.010	33.448	-0.266	-0.266	0.000	0.000	0.000	0.000
127	A	146	CYS	0	-0.044	-0.018	35.158	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	147	SER	0	-0.004	-0.007	35.839	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	148	ALA	0	-0.017	-0.007	31.224	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	149	LEU	0	0.020	-0.003	32.311	-0.231	-0.231	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.855	-0.929	34.093	-8.188	-8.188	0.000	0.000	0.000	0.000
132	A	151	HIS	0	0.030	0.017	30.042	-0.330	-0.330	0.000	0.000	0.000	0.000
133	A	152	MET	0	-0.027	-0.002	27.721	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	153	HIS	0	-0.019	-0.026	31.522	0.157	0.157	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.072	-0.027	34.403	0.066	0.066	0.000	0.000	0.000	0.000
136	A	155	ARG	1	0.860	0.932	28.147	10.844	10.844	0.000	0.000	0.000	0.000
137	A	156	ARG	1	0.905	0.951	31.177	8.417	8.417	0.000	0.000	0.000	0.000
138	A	157	VAL	0	0.035	0.016	27.161	-0.215	-0.215	0.000	0.000	0.000	0.000
139	A	158	MET	0	-0.054	-0.011	30.163	0.249	0.249	0.000	0.000	0.000	0.000
140	A	159	HIS	0	-0.028	-0.020	27.416	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.824	0.879	27.262	10.746	10.746	0.000	0.000	0.000	0.000
142	A	161	ASP	-1	-0.796	-0.872	28.076	-11.043	-11.043	0.000	0.000	0.000	0.000
143	A	162	ILE	0	0.017	0.024	30.014	-0.199	-0.199	0.000	0.000	0.000	0.000
144	A	163	LYS	1	0.858	0.897	28.405	11.360	11.360	0.000	0.000	0.000	0.000
145	A	164	PRO	0	0.035	0.006	31.966	-0.277	-0.277	0.000	0.000	0.000	0.000
146	A	165	ALA	0	-0.028	-0.020	29.156	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	166	ASN	0	-0.021	-0.010	26.716	-0.683	-0.683	0.000	0.000	0.000	0.000
148	A	167	VAL	0	-0.011	0.011	28.428	-0.156	-0.156	0.000	0.000	0.000	0.000
149	A	168	PHE	0	0.012	0.001	25.282	0.169	0.169	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.041	-0.030	29.280	0.305	0.305	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.007	-0.002	28.012	-0.126	-0.126	0.000	0.000	0.000	0.000
152	A	171	ALA	0	0.059	0.010	30.359	0.329	0.329	0.000	0.000	0.000	0.000
153	A	172	THR	0	-0.022	-0.007	31.966	0.299	0.299	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.037	-0.010	34.096	0.300	0.300	0.000	0.000	0.000	0.000
155	A	174	VAL	0	-0.015	-0.004	31.454	0.169	0.169	0.000	0.000	0.000	0.000
156	A	175	VAL	0	-0.020	0.000	31.876	-0.263	-0.263	0.000	0.000	0.000	0.000
157	A	176	LYS	1	0.813	0.898	26.231	11.820	11.820	0.000	0.000	0.000	0.000
158	A	177	LEU	0	-0.014	0.002	28.401	-0.110	-0.110	0.000	0.000	0.000	0.000
159	A	178	GLY	0	0.055	0.006	24.823	-0.355	-0.355	0.000	0.000	0.000	0.000
160	A	179	ASP	-1	-0.860	-0.943	22.870	-13.266	-13.266	0.000	0.000	0.000	0.000
161	A	180	LEU	0	-0.054	-0.016	21.248	-0.874	-0.874	0.000	0.000	0.000	0.000
162	A	181	GLY	0	-0.018	0.011	22.509	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	196	LEU	0	0.000	-0.009	38.079	-0.087	-0.087	0.000	0.000	0.000	0.000
164	A	197	VAL	0	-0.011	-0.009	36.210	0.130	0.130	0.000	0.000	0.000	0.000
165	A	198	GLY	0	0.016	0.012	32.880	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	199	THR	0	0.015	0.014	33.050	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	200	PRO	0	-0.009	-0.019	32.303	-0.179	-0.179	0.000	0.000	0.000	0.000
168	A	201	TYR	0	-0.081	-0.035	32.693	0.089	0.089	0.000	0.000	0.000	0.000
169	A	202	TYR	0	-0.004	-0.034	34.439	0.209	0.209	0.000	0.000	0.000	0.000
170	A	203	MET	0	-0.009	0.010	37.146	-0.161	-0.161	0.000	0.000	0.000	0.000
171	A	204	SER	0	0.063	0.031	38.073	0.150	0.150	0.000	0.000	0.000	0.000
172	A	205	PRO	0	0.061	0.034	40.403	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	206	GLU	-1	-0.729	-0.804	38.620	-7.948	-7.948	0.000	0.000	0.000	0.000
174	A	207	ARG	1	0.782	0.874	34.825	8.684	8.684	0.000	0.000	0.000	0.000
175	A	208	ILE	0	0.004	-0.003	38.652	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	209	HIS	0	-0.067	-0.039	41.847	0.208	0.208	0.000	0.000	0.000	0.000
177	A	210	GLU	-1	-0.885	-0.921	38.153	-8.426	-8.426	0.000	0.000	0.000	0.000
178	A	211	ASN	0	0.009	0.013	38.846	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	212	GLY	0	-0.004	0.011	35.737	-0.075	-0.075	0.000	0.000	0.000	0.000
180	A	213	TYR	0	-0.080	-0.075	33.022	0.187	0.187	0.000	0.000	0.000	0.000
181	A	214	ASN	0	0.053	0.002	35.034	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	215	PHE	0	0.051	0.012	33.232	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.872	0.930	36.768	7.291	7.291	0.000	0.000	0.000	0.000
184	A	217	SER	0	-0.013	-0.022	36.060	0.116	0.116	0.000	0.000	0.000	0.000
185	A	218	ASP	-1	-0.760	-0.848	33.147	-9.856	-9.856	0.000	0.000	0.000	0.000
186	A	219	ILE	0	-0.006	0.001	36.095	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	220	TRP	0	0.028	0.023	39.131	0.139	0.139	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.004	-0.007	35.336	0.173	0.173	0.000	0.000	0.000	0.000
189	A	222	LEU	0	-0.005	0.007	36.949	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	223	GLY	0	0.052	0.019	38.692	0.099	0.099	0.000	0.000	0.000	0.000
191	A	224	CYS	0	-0.059	-0.030	39.614	0.172	0.172	0.000	0.000	0.000	0.000
192	A	225	LEU	0	-0.010	-0.002	35.148	0.055	0.055	0.000	0.000	0.000	0.000
193	A	226	LEU	0	0.004	0.002	39.226	0.027	0.027	0.000	0.000	0.000	0.000
194	A	227	TYR	0	-0.008	-0.015	42.149	0.064	0.064	0.000	0.000	0.000	0.000
195	A	228	GLU	-1	-0.793	-0.878	38.713	-8.357	-8.357	0.000	0.000	0.000	0.000
196	A	229	MET	0	-0.126	-0.047	39.331	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	230	ALA	0	0.013	0.012	42.160	0.051	0.051	0.000	0.000	0.000	0.000
198	A	231	ALA	0	0.022	0.010	45.357	0.134	0.134	0.000	0.000	0.000	0.000
199	A	232	LEU	0	-0.060	-0.035	42.743	0.032	0.032	0.000	0.000	0.000	0.000
200	A	233	GLN	0	-0.026	-0.013	42.091	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	234	SER	0	0.025	0.001	39.628	0.026	0.026	0.000	0.000	0.000	0.000
202	A	235	PRO	0	0.022	0.019	41.909	0.116	0.116	0.000	0.000	0.000	0.000
203	A	236	PHE	0	0.021	-0.007	42.764	0.123	0.123	0.000	0.000	0.000	0.000
204	A	237	TYR	0	-0.084	-0.044	42.579	-0.142	-0.142	0.000	0.000	0.000	0.000
205	A	238	GLY	0	0.005	-0.015	44.209	0.194	0.194	0.000	0.000	0.000	0.000
206	A	239	ASP	-1	-0.875	-0.919	45.187	-6.809	-6.809	0.000	0.000	0.000	0.000
207	A	240	LYS	1	0.928	0.958	46.153	6.315	6.315	0.000	0.000	0.000	0.000
208	A	241	MET	0	-0.011	0.030	43.045	0.126	0.126	0.000	0.000	0.000	0.000
209	A	242	ASN	0	-0.033	-0.027	43.486	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	243	LEU	0	0.107	0.038	40.326	0.092	0.092	0.000	0.000	0.000	0.000
211	A	244	TYR	0	0.080	0.052	43.597	0.055	0.055	0.000	0.000	0.000	0.000
212	A	245	SER	0	0.003	-0.010	47.329	0.090	0.090	0.000	0.000	0.000	0.000
213	A	246	LEU	0	0.018	0.008	40.733	0.052	0.052	0.000	0.000	0.000	0.000
214	A	247	CYS	0	-0.019	-0.019	44.313	-0.054	-0.054	0.000	0.000	0.000	0.000
215	A	248	LYS	1	0.934	0.982	46.099	6.093	6.093	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.902	0.958	47.429	6.728	6.728	0.000	0.000	0.000	0.000
217	A	250	ILE	0	-0.025	-0.007	42.515	0.026	0.026	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.935	-0.953	46.775	-6.182	-6.182	0.000	0.000	0.000	0.000
219	A	252	GLN	0	-0.077	-0.054	49.371	0.119	0.119	0.000	0.000	0.000	0.000
220	A	253	CYS	0	-0.072	-0.027	48.467	0.009	0.009	0.000	0.000	0.000	0.000
221	A	254	ASP	-1	-0.860	-0.926	49.746	-6.201	-6.201	0.000	0.000	0.000	0.000
222	A	255	TYR	0	-0.026	-0.022	47.861	-0.164	-0.164	0.000	0.000	0.000	0.000
223	A	256	PRO	0	0.011	0.006	49.152	0.121	0.121	0.000	0.000	0.000	0.000
224	A	257	PRO	0	0.043	0.025	50.861	-0.138	-0.138	0.000	0.000	0.000	0.000
225	A	258	LEU	0	-0.017	-0.002	47.791	0.005	0.005	0.000	0.000	0.000	0.000
226	A	259	PRO	0	-0.003	-0.001	51.442	0.090	0.090	0.000	0.000	0.000	0.000
227	A	260	SER	0	0.060	0.017	54.115	-0.068	-0.068	0.000	0.000	0.000	0.000
228	A	261	ASP	-1	-0.965	-0.972	56.423	-5.551	-5.551	0.000	0.000	0.000	0.000
229	A	262	HIS	0	-0.071	-0.040	52.494	-0.044	-0.044	0.000	0.000	0.000	0.000
230	A	263	TYR	0	-0.062	-0.045	47.717	-0.145	-0.145	0.000	0.000	0.000	0.000
231	A	264	SER	0	0.053	-0.008	51.591	0.095	0.095	0.000	0.000	0.000	0.000
232	A	265	GLU	-1	-0.815	-0.895	52.978	-5.810	-5.810	0.000	0.000	0.000	0.000
233	A	266	GLU	-1	-0.869	-0.943	51.514	-5.982	-5.982	0.000	0.000	0.000	0.000
234	A	267	LEU	0	-0.060	-0.024	46.955	-0.146	-0.146	0.000	0.000	0.000	0.000
235	A	268	ARG	1	0.800	0.861	48.818	5.794	5.794	0.000	0.000	0.000	0.000
236	A	269	GLN	0	0.012	0.009	50.963	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	270	LEU	0	0.001	0.003	44.909	-0.060	-0.060	0.000	0.000	0.000	0.000
238	A	271	VAL	0	0.019	0.006	45.523	-0.139	-0.139	0.000	0.000	0.000	0.000
239	A	272	ASN	0	-0.018	0.001	47.043	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	273	MET	0	-0.041	-0.013	47.737	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	274	CYS	0	-0.084	-0.037	43.390	-0.112	-0.112	0.000	0.000	0.000	0.000
242	A	275	ILE	0	-0.037	-0.018	44.067	-0.151	-0.151	0.000	0.000	0.000	0.000
243	A	276	ASN	0	0.032	0.019	45.808	0.160	0.160	0.000	0.000	0.000	0.000
244	A	277	PRO	0	0.073	0.007	45.900	-0.201	-0.201	0.000	0.000	0.000	0.000
245	A	278	ASP	-1	-0.805	-0.892	45.852	-6.828	-6.828	0.000	0.000	0.000	0.000
246	A	279	PRO	0	0.037	0.013	42.226	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	280	GLU	-1	-0.918	-0.967	44.174	-6.965	-6.965	0.000	0.000	0.000	0.000
248	A	281	LYS	1	0.829	0.900	46.403	6.414	6.414	0.000	0.000	0.000	0.000
249	A	282	ARG	1	0.704	0.845	41.020	7.658	7.658	0.000	0.000	0.000	0.000
250	A	283	PRO	0	0.019	0.024	44.673	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	284	ASP	-1	-0.845	-0.927	42.101	-7.510	-7.510	0.000	0.000	0.000	0.000
252	A	285	VAL	0	0.053	-0.004	37.348	0.105	0.105	0.000	0.000	0.000	0.000
253	A	286	THR	0	-0.013	-0.003	40.506	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	287	TYR	0	0.008	0.013	42.489	0.134	0.134	0.000	0.000	0.000	0.000
255	A	288	VAL	0	-0.002	-0.012	41.770	0.099	0.099	0.000	0.000	0.000	0.000
256	A	289	TYR	0	0.012	0.008	39.197	0.039	0.039	0.000	0.000	0.000	0.000
257	A	290	ASP	-1	-0.837	-0.913	42.369	-7.034	-7.034	0.000	0.000	0.000	0.000
258	A	291	VAL	0	-0.046	-0.014	45.815	0.142	0.142	0.000	0.000	0.000	0.000
259	A	292	ALA	0	0.034	0.016	42.883	0.080	0.080	0.000	0.000	0.000	0.000
260	A	293	LYS	1	0.817	0.909	42.303	7.447	7.447	0.000	0.000	0.000	0.000
261	A	294	ARG	1	0.924	0.964	45.240	6.566	6.566	0.000	0.000	0.000	0.000
262	A	295	MET	0	0.051	0.029	47.474	0.137	0.137	0.000	0.000	0.000	0.000
263	A	296	HIS	0	0.013	0.011	43.637	0.083	0.083	0.000	0.000	0.000	0.000
264	A	297	ALA	0	-0.025	-0.017	46.690	0.057	0.057	0.000	0.000	0.000	0.000
265	A	298	CYS	0	-0.050	-0.013	48.952	0.096	0.096	0.000	0.000	0.000	0.000
266	A	299	THR	0	-0.012	-0.016	48.825	0.033	0.033	0.000	0.000	0.000	0.000
267	A	300	ALA	0	-0.066	-0.026	47.455	0.093	0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)