FMO DATABASE

FMODB ID: 666RZ

Calculation Name: 4FKL-A-Xray327

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine

ligand 3-letter code: CK2

PDB ID: 4FKL

Chain ID: A

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: X-ray

Registration Date: 2022-02-16

Reference: K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20191219

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4522363.772615
FMO2-HF: Nuclear repulsion	4403873.176436
FMO2-HF: Total energy	-118490.596179
FMO2-MP2: Total energy	-118839.946233

3D Structure

Snapshot

Ligand structure

CK2

Ligand Interaction

Ligand binding energy (frag 1-298 : frag 299)

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.
-74.7069	-48.5720	31.9722	-17.8723	-40.2348	-0.0046

Interactive mode: IFIE and PIEDA for fragment #299(A:300:CK2)

Summations of interaction energy for fragment #299(A:300:CK2)

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.
-75.535	-49.4	31.973	-17.871	-40.234	0.003

Interaction energy analysis for fragmet #299(A:300:CK2)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.001

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].
1	A	1	MET	0	0.007	-0.012	13.779	0.058	0.058	0.000	0.000	0.000	0.000
2	A	2	GLU	-1	-0.859	-0.918	17.178	0.415	0.415	0.000	0.000	0.000	0.000
3	A	3	ASN	0	-0.010	-0.007	16.803	-0.078	-0.078	0.000	0.000	0.000	0.000
4	A	4	PHE	0	-0.007	-0.003	11.159	0.032	0.032	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.026	-0.007	14.550	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.896	0.949	11.842	-0.669	-0.669	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.004	9.765	-0.097	-0.097	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.891	-0.948	8.461	-0.849	-0.849	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.783	0.876	6.996	0.872	0.872	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.007	-0.011	2.669	-2.148	-0.459	1.637	-0.690	-2.635	0.004
11	A	11	GLY	0	0.020	0.002	2.649	-2.787	-1.250	0.761	-0.872	-1.426	-0.005
12	A	12	GLU	-1	-0.893	-0.918	3.170	0.203	0.829	0.234	0.057	-0.917	-0.001
13	A	13	GLY	0	0.048	0.026	2.751	-2.408	-1.237	0.715	-0.757	-1.131	-0.006
14	A	14	THR	0	0.042	0.002	3.497	-0.265	-0.249	0.034	0.222	-0.272	0.000
15	A	15	TYR	0	0.017	-0.006	6.670	-0.219	-0.219	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	-0.016	6.707	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.033	0.008	5.443	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.024	0.002	3.115	-2.006	0.250	1.832	-0.775	-3.313	0.004
19	A	19	TYR	0	-0.014	-0.020	5.340	-1.651	-1.408	-0.001	-0.013	-0.228	0.000
20	A	20	LYS	1	1.024	1.043	5.630	1.588	1.588	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.018	-0.019	6.797	-0.296	-0.296	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.942	0.979	9.677	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.032	0.025	11.831	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.885	0.920	13.574	-0.411	-0.411	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.004	0.016	16.742	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.006	-0.019	13.068	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.005	0.004	15.663	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.878	-0.922	9.616	0.278	0.278	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.041	-0.028	7.284	0.059	0.059	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.000	0.000	5.997	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.004	-0.002	2.822	-2.128	-0.426	1.996	-1.077	-2.621	0.012
32	A	32	LEU	0	-0.036	-0.012	4.917	-0.418	-0.255	0.000	-0.025	-0.137	0.000
33	A	33	LYS	1	0.843	0.917	2.148	-29.945	-27.595	6.824	-3.213	-5.960	0.048
34	A	34	LYS	1	0.784	0.900	8.205	-1.607	-1.607	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.024	0.013	8.732	0.122	0.122	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.865	0.929	10.116	-0.747	-0.747	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.026	0.027	14.249	0.072	0.072	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.914	-0.965	17.167	0.323	0.323	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.013	-0.006	19.379	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.960	-0.966	23.008	0.232	0.232	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.015	0.004	22.770	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.790	-0.879	23.335	0.333	0.333	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.003	-0.019	21.344	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.066	-0.040	16.972	0.079	0.079	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.047	0.048	18.559	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.014	-0.048	20.350	0.036	0.036	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.058	-0.037	21.261	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.081	0.050	16.097	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.018	0.012	16.825	0.057	0.057	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.931	0.964	17.972	-0.304	-0.304	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.889	-0.939	15.489	0.421	0.421	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.004	-0.020	11.735	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.070	-0.058	13.904	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	0.000	16.218	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.023	-0.003	11.329	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.908	0.966	12.339	-0.517	-0.517	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.907	-0.955	13.373	0.141	0.141	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.080	-0.010	12.670	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.039	-0.026	12.243	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.075	0.026	11.963	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.010	0.005	11.411	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.046	-0.039	10.946	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.006	0.001	8.653	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.052	-0.015	2.143	-0.817	-0.584	1.390	-0.407	-1.216	-0.001
65	A	65	LYS	1	0.980	0.990	5.564	0.545	0.545	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.023	-0.016	5.976	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.069	-0.036	7.153	-0.107	-0.107	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.854	-0.935	9.599	0.487	0.487	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.043	-0.011	10.837	0.297	0.297	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.005	0.002	13.328	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.008	-0.033	15.607	0.050	0.050	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.001	-0.024	18.492	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.903	-0.948	20.392	0.408	0.408	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.032	0.018	21.747	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.860	0.940	16.644	-0.425	-0.425	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.037	0.055	13.618	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.003	-0.013	12.101	0.088	0.088	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.019	0.015	8.298	-0.227	-0.227	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.003	0.002	7.609	0.821	0.821	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.055	0.019	3.015	-0.669	0.219	0.249	-0.271	-0.866	0.001
81	A	81	GLU	-1	-0.741	-0.847	4.278	-1.053	-0.605	0.000	-0.214	-0.234	-0.001
82	A	82	PHE	0	-0.023	-0.016	1.922	-15.675	-13.099	7.532	-4.435	-5.673	-0.034
83	A	83	LEU	0	0.006	-0.009	2.429	-5.991	-4.497	1.892	-0.893	-2.493	0.012
84	A	84	HIS	0	0.000	-0.016	2.481	-6.019	-4.348	1.249	-1.147	-1.773	-0.016
85	A	85	GLN	0	0.039	0.038	5.028	-0.604	-0.467	-0.001	-0.004	-0.132	0.000
86	A	86	ASP	-1	-0.820	-0.899	5.018	-1.190	-1.190	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.043	0.004	6.849	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.872	0.945	7.990	0.681	0.681	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.966	0.977	5.133	2.483	2.483	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.028	-0.006	10.544	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	MET	0	0.004	-0.003	11.867	0.089	0.089	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.930	12.019	-0.591	-0.591	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.047	-0.040	14.557	0.054	0.054	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.036	-0.008	16.215	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.022	0.025	18.362	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.035	-0.030	19.964	0.031	0.031	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.012	-0.009	21.912	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.024	-0.009	20.858	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.005	-0.005	15.062	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.031	0.011	19.572	0.023	0.023	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.090	0.042	21.195	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.050	0.014	22.237	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.007	0.006	16.646	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.004	0.001	17.592	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.857	0.929	18.104	0.120	0.120	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.034	0.019	18.810	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.002	-0.023	13.817	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.008	0.010	15.011	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.032	0.012	16.884	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	-0.027	14.489	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.003	-0.003	10.338	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.006	0.008	13.971	0.041	0.041	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.013	0.000	16.680	0.026	0.026	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.011	0.015	13.311	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.020	-0.017	12.987	0.047	0.047	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.004	-0.007	15.765	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.007	0.017	14.507	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.006	0.014	12.665	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.042	-0.036	15.975	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.105	-0.040	19.183	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.034	-0.024	18.397	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.875	0.939	20.453	-0.122	-0.122	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.001	0.011	14.274	0.029	0.029	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.010	-0.014	15.308	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.054	-0.026	6.431	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.870	0.912	11.521	-0.247	-0.247	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.894	-0.944	8.955	0.641	0.641	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.020	0.029	8.486	0.125	0.125	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.902	0.934	5.620	-0.805	-0.805	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.035	0.018	6.952	0.038	0.038	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.055	0.011	4.252	-0.169	0.132	0.000	-0.035	-0.265	0.000
132	A	132	ASN	0	-0.081	-0.033	2.374	-2.405	-0.684	0.817	-1.110	-1.428	-0.007
133	A	133	LEU	0	0.007	0.020	3.366	0.152	0.129	0.003	0.269	-0.249	0.000
134	A	134	LEU	0	0.001	-0.005	2.471	-3.501	-1.230	3.841	-1.074	-5.038	0.005
135	A	135	ILE	0	0.021	0.007	6.444	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.003	-0.005	7.675	-0.114	-0.114	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.072	0.015	9.862	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.944	-0.961	12.843	-0.260	-0.260	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.007	0.004	14.061	0.041	0.041	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.106	-0.042	11.446	0.033	0.033	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.010	0.004	9.630	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.816	0.899	6.749	0.884	0.884	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.004	0.011	7.233	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.005	0.001	2.588	-1.030	-0.451	0.798	-0.311	-1.066	-0.001
145	A	145	ASP	-1	-0.852	-0.932	3.032	4.954	7.040	0.171	-1.096	-1.161	-0.011
146	A	146	PHE	0	0.033	0.006	5.404	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.047	0.024	8.844	0.043	0.043	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.022	-0.015	6.344	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.019	0.027	10.087	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.936	0.976	11.866	-0.419	-0.419	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.013	0.009	12.865	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.011	-0.025	10.157	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.056	0.041	14.128	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.048	-0.037	11.711	0.126	0.126	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.008	0.018	11.290	-0.072	-0.072	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.043	-0.001	13.197	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.881	0.952	12.370	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.031	0.020	7.005	0.166	0.166	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.019	-0.002	6.062	0.112	0.112	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.035	-0.004	8.213	0.050	0.050	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.002	-0.011	10.963	-0.048	-0.048	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.935	-0.955	6.740	-0.922	-0.922	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.003	-0.008	10.875	0.112	0.112	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.000	0.001	9.126	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.011	-0.003	9.794	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.042	0.009	11.764	0.078	0.078	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.041	-0.002	14.075	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.023	-0.038	11.611	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.918	0.975	14.322	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.044	0.021	16.893	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.024	0.011	19.717	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.721	-0.867	22.117	0.093	0.093	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.064	-0.028	17.263	0.009	0.009	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.042	-0.026	19.746	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.004	0.009	22.742	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.105	0.069	24.605	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.116	-0.061	24.338	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.974	0.977	23.463	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.034	-0.012	23.069	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.071	0.035	17.729	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.046	0.020	21.634	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.047	0.003	18.558	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.039	0.033	18.699	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.023	-0.014	15.998	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.689	-0.835	13.908	0.266	0.266	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.053	-0.008	15.382	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.046	0.026	17.536	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.038	-0.034	13.054	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.008	0.008	12.995	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.029	0.018	14.924	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.039	-0.027	15.923	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.016	-0.006	10.472	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.023	-0.008	14.660	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.049	0.013	17.450	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.847	-0.898	14.433	-0.251	-0.251	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.054	-0.029	14.697	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.054	-0.017	17.337	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.019	20.860	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.867	0.956	18.968	0.218	0.218	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.948	0.965	19.262	0.185	0.185	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.035	0.031	16.291	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.015	0.016	18.091	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.016	-0.026	19.118	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.002	-0.007	17.362	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.008	-0.013	18.351	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.920	-0.957	17.450	-0.089	-0.089	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.007	-0.012	19.019	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.892	-0.958	19.901	0.093	0.093	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.012	0.008	21.601	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.836	-0.903	22.173	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.000	0.000	18.464	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.009	0.001	21.597	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.018	-0.006	24.613	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.864	0.937	21.839	0.082	0.082	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.002	0.007	21.426	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.018	-0.021	25.195	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.871	0.951	26.615	0.041	0.041	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.002	0.018	25.898	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.013	-0.017	24.497	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.050	0.040	28.997	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.047	-0.039	30.836	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.041	0.011	29.513	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.821	-0.938	32.307	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.754	-0.875	34.882	0.035	0.035	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.032	0.010	37.163	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.036	-0.022	32.467	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.015	-0.025	26.248	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.002	0.006	32.805	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.039	0.013	33.615	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.007	0.006	30.255	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.109	-0.083	32.577	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.056	-0.028	34.584	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.094	-0.028	26.847	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.039	-0.027	28.810	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.876	-0.930	26.536	0.081	0.081	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.018	-0.008	29.574	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.920	0.963	31.022	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.045	0.012	34.165	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.053	-0.024	36.053	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.013	0.011	29.561	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.000	0.001	32.574	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.966	1.000	34.198	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.025	0.013	30.985	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.022	0.010	34.750	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.929	0.964	28.822	0.019	0.019	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.036	-0.020	29.866	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.852	-0.921	31.504	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.024	-0.014	25.649	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.041	-0.009	28.982	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.961	0.987	30.970	0.064	0.064	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.050	-0.020	24.993	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.001	-0.003	23.167	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.002	0.031	25.970	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.023	-0.027	26.177	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.017	-0.003	23.929	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.802	-0.901	27.222	-0.087	-0.087	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.883	-0.970	29.020	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.867	-0.914	28.764	-0.061	-0.061	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.003	-0.019	25.501	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.837	0.904	25.420	0.075	0.075	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.070	0.055	27.493	0.008	0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	0.007	22.150	0.009	0.009	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.009	-0.007	21.096	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.066	-0.051	23.820	0.011	0.011	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.023	-0.019	26.205	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.062	-0.027	18.115	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.008	-0.005	20.252	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.010	0.019	23.613	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.006	-0.024	25.375	0.009	0.009	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.781	-0.885	26.541	0.053	0.053	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.013	-0.014	24.074	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.058	-0.025	25.784	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.804	0.905	28.479	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.700	0.847	21.137	-0.066	-0.066	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.010	0.022	23.050	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.029	0.007	22.871	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.081	0.024	19.032	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.986	0.985	20.933	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.053	-0.034	23.811	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.053	0.024	21.866	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.043	-0.019	20.110	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.030	-0.004	23.724	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.026	0.003	25.878	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.055	0.015	27.580	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.020	0.015	22.000	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.052	-0.046	20.838	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.007	0.006	25.890	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.850	-0.907	27.797	-0.109	-0.109	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.056	-0.019	22.112	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.002	-0.006	23.830	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.937	0.957	15.827	0.264	0.264	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.035	-0.013	20.458	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.048	0.031	17.558	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.035	-0.005	13.987	0.016	0.016	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.037	0.009	16.862	0.006	0.006	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.004	-0.012	10.788	-0.033	-0.033	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.882	0.920	12.793	0.498	0.498	0.000	0.000	0.000	0.000
298	A	298	LEU	-1	-0.917	-0.925	9.204	-0.707	-0.707	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(A:300:CK2)