FMO DATABASE

FMODB ID: PKKV3

Calculation Name: 4FKL-A-Xray47

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: 2019-02-28

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20170908

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandResidueName	LIG
LigandFragmentNumber	299
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4482720.745865
FMO2-HF: Nuclear repulsion	4364231.932809
FMO2-HF: Total energy	-118488.813056
FMO2-MP2: Total energy	-118837.937123

3D Structure

Snapshot

Ligand structure

LIG

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.
-52.651	-35.852	37.875	-15.766	-38.913	-0.003

Interactive mode: IFIE and PIEDA for fragment #299(X:299:LIG)

Summations of interaction energy for fragment #299(X:299:LIG)

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.
-52.651	-35.852	37.875	-15.766	-38.913	0.003

Interaction energy analysis for fragmet #299(X:299:LIG)

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	X	1	MET	1	0.834	0.907	11.394	-0.689	-0.689	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.839	-0.921	17.182	0.374	0.374	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.031	0.011	13.766	-0.098	-0.098	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.014	0.021	10.782	0.031	0.031	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.021	-0.010	12.914	0.082	0.082	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.976	0.985	11.324	-0.584	-0.584	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.053	-0.033	10.150	-0.132	-0.132	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.904	-0.941	8.726	-0.322	-0.322	0.000	0.000	0.000	0.000
9	X	9	LYS	1	0.813	0.876	7.733	0.363	0.363	0.000	0.000	0.000	0.000
10	X	10	ILE	0	0.001	0.002	2.409	-1.811	-0.809	2.274	-0.600	-2.676	0.005
11	X	11	GLY	0	-0.009	-0.012	2.824	-2.708	-1.605	0.236	-0.400	-0.938	-0.001
12	X	12	GLU	-1	-0.860	-0.924	3.063	0.916	1.410	0.029	-0.033	-0.491	0.000
13	X	13	GLY	0	0.035	0.020	3.168	-2.331	-1.340	0.067	-0.620	-0.438	-0.006
14	X	14	THR	0	0.006	-0.001	5.448	0.309	0.309	0.000	0.000	0.000	0.000
15	X	15	TYR	0	-0.007	-0.008	5.762	-0.126	-0.126	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.037	0.029	6.735	0.160	0.160	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.074	-0.021	5.904	0.408	0.408	0.000	0.000	0.000	0.000
18	X	18	VAL	0	0.007	-0.003	2.741	-3.424	-0.319	2.274	-1.093	-4.285	0.010
19	X	19	TYR	0	0.020	0.014	5.666	-1.351	-1.351	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.954	1.000	5.015	1.637	1.637	0.000	0.000	0.000	0.000
21	X	21	ALA	0	-0.021	-0.017	6.879	-0.398	-0.398	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.932	0.962	8.987	-0.299	-0.299	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.011	0.007	10.496	-0.039	-0.039	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.950	0.970	12.420	-0.478	-0.478	0.000	0.000	0.000	0.000
25	X	25	LEU	0	0.038	0.034	15.490	-0.049	-0.049	0.000	0.000	0.000	0.000
26	X	26	THR	0	-0.027	-0.030	12.343	-0.006	-0.006	0.000	0.000	0.000	0.000
27	X	27	GLY	0	0.058	0.057	15.046	-0.044	-0.044	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.949	-0.971	11.112	0.178	0.178	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.035	-0.028	6.254	0.122	0.122	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.029	-0.021	5.425	-0.133	-0.133	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.022	-0.010	2.722	-1.873	-0.355	2.103	-1.097	-2.525	0.012
32	X	32	LEU	0	-0.025	-0.006	4.819	-1.573	-1.318	0.000	-0.021	-0.234	0.000
33	X	33	LYS	1	0.930	0.971	2.203	-5.492	-5.761	2.764	-0.514	-1.981	0.006
34	X	34	LYS	1	0.894	0.956	6.688	-1.320	-1.320	0.000	0.000	0.000	0.000
35	X	35	ILE	0	-0.013	0.001	8.764	0.142	0.142	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.802	0.898	10.900	-0.646	-0.646	0.000	0.000	0.000	0.000
37	X	37	LEU	0	0.014	-0.017	10.863	0.167	0.167	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.749	-0.873	12.989	0.276	0.276	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.060	-0.042	16.302	0.011	0.011	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-1.034	-1.000	17.823	0.173	0.173	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.050	-0.006	19.755	-0.005	-0.005	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.845	-0.919	15.725	0.692	0.692	0.000	0.000	0.000	0.000
43	X	43	GLY	0	0.000	0.003	18.177	-0.015	-0.015	0.000	0.000	0.000	0.000
44	X	44	VAL	0	0.015	0.018	15.547	-0.003	-0.003	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.036	0.010	18.584	-0.002	-0.002	0.000	0.000	0.000	0.000
46	X	46	SER	0	0.075	0.041	20.319	0.024	0.024	0.000	0.000	0.000	0.000
47	X	47	THR	0	-0.020	-0.034	21.760	0.013	0.013	0.000	0.000	0.000	0.000
48	X	48	ALA	0	0.050	0.033	17.329	-0.001	-0.001	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.034	0.030	16.288	0.038	0.038	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.928	0.970	17.802	-0.241	-0.241	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.771	-0.849	17.772	0.298	0.298	0.000	0.000	0.000	0.000
52	X	52	ILE	0	0.004	0.001	12.491	-0.003	-0.003	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.053	-0.057	14.331	0.014	0.014	0.000	0.000	0.000	0.000
54	X	54	LEU	0	-0.023	0.012	16.737	-0.035	-0.035	0.000	0.000	0.000	0.000
55	X	55	LEU	0	0.008	-0.015	12.771	-0.023	-0.023	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.874	0.951	11.803	-0.491	-0.491	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.946	-0.959	12.888	0.166	0.166	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.064	-0.030	11.844	-0.049	-0.049	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.029	-0.020	11.393	-0.117	-0.117	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.094	0.039	11.754	0.007	0.007	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.010	0.003	11.508	-0.070	-0.070	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.022	-0.012	11.164	-0.043	-0.043	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.023	-0.011	9.013	0.010	0.010	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.044	-0.017	2.538	-0.926	-0.245	0.257	-0.212	-0.726	-0.001
65	X	65	LYS	1	0.881	0.919	5.879	0.645	0.645	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.016	-0.005	6.017	-0.096	-0.096	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.006	-0.001	7.478	-0.072	-0.072	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.863	-0.959	10.033	0.612	0.612	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.038	-0.029	10.968	0.199	0.199	0.000	0.000	0.000	0.000
70	X	70	ILE	0	-0.030	-0.003	13.373	-0.086	-0.086	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.051	-0.001	14.821	0.082	0.082	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.046	0.033	17.727	-0.038	-0.038	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.867	-0.935	19.904	0.434	0.434	0.000	0.000	0.000	0.000
74	X	74	ASN	0	-0.066	-0.031	20.836	-0.037	-0.037	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.876	0.938	17.131	-0.419	-0.419	0.000	0.000	0.000	0.000
76	X	76	LEU	0	-0.029	0.007	12.853	0.024	0.024	0.000	0.000	0.000	0.000
77	X	77	TYR	0	0.015	-0.017	10.625	0.002	0.002	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.003	0.023	7.877	-0.177	-0.177	0.000	0.000	0.000	0.000
79	X	79	VAL	0	-0.001	-0.007	7.245	0.552	0.552	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.024	-0.001	2.950	-1.378	-0.387	0.446	-0.345	-1.092	0.002
81	X	81	GLU	-1	-0.751	-0.848	3.972	-0.292	0.324	0.004	-0.269	-0.351	-0.001
82	X	82	PHE	0	0.000	0.011	1.884	-13.902	-12.863	11.039	-4.953	-7.125	-0.025
83	X	83	LEU	0	0.035	0.006	2.082	-8.493	-8.891	7.469	-2.282	-4.789	0.016
84	X	84	HIS	0	0.045	0.021	2.383	-6.733	-5.819	2.843	-1.327	-2.430	-0.018
85	X	85	GLN	0	-0.003	-0.002	4.583	-0.344	-0.188	-0.001	-0.017	-0.138	0.000
86	X	86	ASP	-1	-0.770	-0.857	3.149	-5.040	-3.514	0.576	-0.435	-1.668	-0.001
87	X	87	LEU	0	0.021	0.000	5.128	-0.204	-0.033	0.001	-0.024	-0.149	0.000
88	X	88	LYS	1	0.976	0.982	4.786	1.588	1.672	-0.001	-0.005	-0.079	0.000
89	X	89	LYS	1	0.897	0.933	4.605	3.674	3.810	-0.001	-0.009	-0.126	0.000
90	X	90	PHE	0	0.034	0.015	7.341	0.230	0.230	0.000	0.000	0.000	0.000
91	X	91	MET	0	-0.002	0.009	9.792	0.138	0.138	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.983	-0.999	9.820	-0.877	-0.877	0.000	0.000	0.000	0.000
93	X	93	ALA	0	0.011	0.023	11.643	0.093	0.093	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.006	-0.013	13.763	0.095	0.095	0.000	0.000	0.000	0.000
95	X	95	ALA	0	-0.020	-0.009	15.546	0.066	0.066	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.024	-0.025	17.394	0.044	0.044	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.032	0.009	19.656	0.025	0.025	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.021	-0.009	19.209	0.037	0.037	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.026	0.010	16.260	-0.013	-0.013	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.022	0.009	19.848	0.029	0.029	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.054	0.021	22.008	-0.011	-0.011	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.037	0.000	23.320	-0.003	-0.003	0.000	0.000	0.000	0.000
103	X	103	LEU	0	-0.004	0.008	16.402	0.000	0.000	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.053	0.026	18.887	-0.012	-0.012	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.845	0.923	19.838	0.168	0.168	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.030	0.027	17.964	0.015	0.015	0.000	0.000	0.000	0.000
107	X	107	TYR	0	-0.032	-0.026	13.701	-0.012	-0.012	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.029	0.010	16.392	0.015	0.015	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.039	0.017	18.452	0.022	0.022	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.040	-0.044	14.860	0.016	0.016	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.002	-0.011	11.794	0.010	0.010	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.017	-0.005	15.052	0.038	0.038	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.026	-0.005	17.078	0.029	0.029	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.025	0.019	13.798	0.017	0.017	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.020	-0.009	14.789	0.037	0.037	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.013	0.000	16.386	0.031	0.031	0.000	0.000	0.000	0.000
117	X	117	PHE	0	0.008	0.015	14.249	0.013	0.013	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.009	0.014	13.573	0.021	0.021	0.000	0.000	0.000	0.000
119	X	119	HIS	0	-0.050	-0.037	16.863	0.005	0.005	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.090	-0.057	20.209	0.005	0.005	0.000	0.000	0.000	0.000
121	X	121	HIS	0	-0.007	0.001	18.131	0.012	0.012	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.898	0.955	20.610	-0.083	-0.083	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.013	0.005	15.240	0.019	0.019	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.028	-0.002	17.544	-0.024	-0.024	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.034	-0.052	9.458	0.015	0.015	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.889	0.952	14.341	-0.176	-0.176	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.785	-0.890	13.974	0.156	0.156	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.013	0.010	10.574	0.047	0.047	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.845	0.930	9.137	-0.413	-0.413	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.068	0.022	9.079	0.113	0.113	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.018	-0.005	4.962	-0.219	-0.219	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.084	-0.039	4.807	0.397	0.484	-0.001	-0.015	-0.071	0.000
133	X	133	LEU	0	-0.016	-0.001	6.064	-0.187	-0.187	0.000	0.000	0.000	0.000
134	X	134	LEU	0	0.016	0.012	2.189	-4.377	-1.961	5.499	-1.486	-6.429	0.005
135	X	135	ILE	0	0.011	-0.011	6.382	0.049	0.049	0.000	0.000	0.000	0.000
136	X	136	ASN	0	-0.080	-0.070	6.965	-0.312	-0.312	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.082	0.042	9.158	0.071	0.071	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.924	-0.935	11.416	-0.300	-0.300	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.058	0.023	13.722	0.054	0.054	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.086	-0.028	11.152	0.027	0.027	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.014	-0.001	10.657	-0.081	-0.081	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.842	0.925	6.970	0.634	0.634	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.026	0.015	8.192	0.032	0.032	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.009	0.000	4.723	-0.332	-0.224	-0.001	-0.007	-0.102	0.000
145	X	145	ASP	-1	-0.830	-0.914	5.061	2.525	2.598	-0.001	-0.002	-0.070	0.000
146	X	146	PHE	0	0.111	0.055	8.100	-0.038	-0.038	0.000	0.000	0.000	0.000
147	X	147	GLY	0	-0.003	-0.008	11.768	0.070	0.070	0.000	0.000	0.000	0.000
148	X	148	LEU	0	-0.004	0.008	8.570	-0.018	-0.018	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.043	0.025	12.636	-0.006	-0.006	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.737	0.829	14.958	-0.312	-0.312	0.000	0.000	0.000	0.000
151	X	151	ALA	0	-0.035	-0.020	14.339	-0.012	-0.012	0.000	0.000	0.000	0.000
152	X	152	PHE	0	0.010	0.000	8.709	0.004	0.004	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.009	0.021	13.821	-0.045	-0.045	0.000	0.000	0.000	0.000
154	X	154	VAL	0	-0.059	-0.042	13.945	0.057	0.057	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.024	0.017	13.384	-0.055	-0.055	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.059	0.026	15.447	-0.005	-0.005	0.000	0.000	0.000	0.000
157	X	157	ARG	1	0.866	0.933	14.678	-0.128	-0.128	0.000	0.000	0.000	0.000
158	X	158	THR	0	0.039	0.027	9.050	0.150	0.150	0.000	0.000	0.000	0.000
159	X	159	TYR	0	0.049	0.011	8.774	-0.020	-0.020	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.046	-0.034	9.959	0.018	0.018	0.000	0.000	0.000	0.000
161	X	161	HIS	0	0.036	0.016	13.008	-0.033	-0.033	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.911	-0.936	10.999	-0.304	-0.304	0.000	0.000	0.000	0.000
163	X	163	VAL	0	0.020	0.008	13.094	0.077	0.077	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.052	-0.022	10.939	-0.039	-0.039	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.015	-0.022	11.640	-0.006	-0.006	0.000	0.000	0.000	0.000
166	X	166	LEU	0	0.048	0.010	13.609	0.062	0.062	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.048	-0.016	14.032	-0.014	-0.014	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.049	0.012	12.217	-0.006	-0.006	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.855	0.934	17.022	-0.112	-0.112	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.057	0.032	19.355	-0.017	-0.017	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.026	0.010	22.328	0.012	0.012	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.743	-0.879	24.588	0.030	0.030	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.087	-0.037	20.194	0.009	0.009	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.044	-0.024	22.511	0.005	0.005	0.000	0.000	0.000	0.000
175	X	175	LEU	0	0.007	0.009	25.518	-0.001	-0.001	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.051	0.041	27.289	0.000	0.000	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.042	-0.009	28.308	0.003	0.003	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.967	0.984	28.070	-0.048	-0.048	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.028	-0.036	27.789	0.006	0.006	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.086	0.030	22.553	-0.001	-0.001	0.000	0.000	0.000	0.000
181	X	181	SER	0	-0.001	0.013	23.215	0.017	0.017	0.000	0.000	0.000	0.000
182	X	182	THR	0	-0.013	-0.026	21.192	-0.005	-0.005	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.074	0.047	21.084	-0.004	-0.004	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.050	0.030	19.149	-0.014	-0.014	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.735	-0.856	16.859	0.128	0.128	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.017	0.007	17.562	-0.022	-0.022	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.046	0.033	20.313	-0.020	-0.020	0.000	0.000	0.000	0.000
188	X	188	SER	0	-0.051	-0.045	15.984	-0.011	-0.011	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.011	-0.007	15.075	-0.031	-0.031	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.049	0.016	17.078	-0.036	-0.036	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.061	-0.008	17.501	-0.032	-0.032	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.011	-0.011	12.547	-0.032	-0.032	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.017	-0.022	15.332	-0.041	-0.041	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.044	0.027	18.146	-0.013	-0.013	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.946	-0.950	13.285	-0.489	-0.489	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.099	-0.064	14.091	-0.012	-0.012	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.004	0.009	17.843	0.000	0.000	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.013	-0.015	20.522	0.021	0.021	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.897	0.970	18.463	0.300	0.300	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.966	0.989	17.797	0.178	0.178	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.027	0.005	16.612	0.016	0.016	0.000	0.000	0.000	0.000
202	X	202	LEU	0	-0.002	-0.004	18.123	0.012	0.012	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.038	-0.007	20.114	0.014	0.014	0.000	0.000	0.000	0.000
204	X	204	PRO	0	-0.022	0.004	18.558	0.009	0.009	0.000	0.000	0.000	0.000
205	X	205	GLY	0	-0.036	-0.014	19.772	0.004	0.004	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.923	-0.958	19.653	-0.081	-0.081	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.041	0.009	20.960	0.018	0.018	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.918	-0.973	22.377	0.051	0.051	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.022	0.012	23.838	-0.003	-0.003	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.802	-0.895	24.436	-0.085	-0.085	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.017	-0.007	20.170	-0.018	-0.018	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.021	0.019	23.667	-0.006	-0.006	0.000	0.000	0.000	0.000
213	X	213	PHE	0	-0.035	-0.018	26.651	-0.005	-0.005	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.846	0.922	23.383	0.097	0.097	0.000	0.000	0.000	0.000
215	X	215	ILE	0	-0.022	0.007	22.966	-0.010	-0.010	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.044	0.018	26.025	-0.006	-0.006	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.893	0.961	28.079	0.074	0.074	0.000	0.000	0.000	0.000
218	X	218	THR	0	-0.034	-0.023	25.377	-0.007	-0.007	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.025	-0.033	25.335	-0.005	-0.005	0.000	0.000	0.000	0.000
220	X	220	GLY	0	-0.042	-0.008	29.577	0.004	0.004	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.004	-0.018	31.649	-0.001	-0.001	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.054	-0.010	31.412	0.000	0.000	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.832	-0.935	34.367	-0.009	-0.009	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.742	-0.846	37.695	0.007	0.007	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.029	-0.011	39.243	0.001	0.001	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.083	-0.038	34.754	-0.002	-0.002	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.022	-0.037	28.423	-0.003	-0.003	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.001	0.005	35.308	0.002	0.002	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.017	0.010	35.657	0.003	0.003	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.010	0.003	32.297	0.004	0.004	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.080	-0.061	34.796	0.002	0.002	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.070	-0.045	36.709	0.002	0.002	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.069	-0.020	29.601	0.006	0.006	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.023	-0.021	31.509	-0.004	-0.004	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.908	-0.954	29.938	0.031	0.031	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.028	0.004	32.655	-0.008	-0.008	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.936	0.956	33.383	-0.015	-0.015	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.030	0.013	37.229	-0.003	-0.003	0.000	0.000	0.000	0.000
239	X	239	SER	0	-0.047	-0.040	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.010	0.019	31.213	-0.005	-0.005	0.000	0.000	0.000	0.000
241	X	241	PRO	0	0.024	0.026	34.743	0.000	0.000	0.000	0.000	0.000	0.000
242	X	242	LYS	1	0.976	0.999	36.193	0.026	0.026	0.000	0.000	0.000	0.000
243	X	243	TRP	0	0.005	0.005	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.001	-0.015	35.099	0.004	0.004	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.963	0.991	29.978	0.073	0.073	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.018	-0.003	28.974	-0.006	-0.006	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.853	-0.917	32.258	-0.095	-0.095	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.023	-0.011	27.681	-0.007	-0.007	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.065	-0.039	30.018	-0.007	-0.007	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.866	0.906	31.510	0.110	0.110	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.017	0.019	28.921	-0.008	-0.008	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.021	0.010	24.709	-0.008	-0.008	0.000	0.000	0.000	0.000
253	X	253	PRO	0	0.016	0.020	26.087	0.000	0.000	0.000	0.000	0.000	0.000
254	X	254	PRO	0	-0.022	-0.023	23.022	-0.013	-0.013	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.007	0.001	24.173	0.007	0.007	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.853	-0.936	26.327	-0.124	-0.124	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.775	-0.881	29.410	-0.113	-0.113	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.856	-0.925	30.345	-0.096	-0.096	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.005	-0.025	26.811	0.003	0.003	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.838	0.905	26.439	0.130	0.130	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.032	-0.014	28.670	0.006	0.006	0.000	0.000	0.000	0.000
262	X	262	LEU	0	0.013	0.031	23.515	0.009	0.009	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.032	0.018	22.243	0.009	0.009	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.024	-0.019	25.385	0.008	0.008	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.001	-0.014	28.260	0.003	0.003	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.035	-0.016	20.811	0.008	0.008	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.034	-0.021	22.203	0.010	0.010	0.000	0.000	0.000	0.000
268	X	268	HIS	0	-0.018	0.009	25.904	-0.002	-0.002	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.028	0.003	27.880	0.006	0.006	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.829	-0.910	29.128	0.009	0.009	0.000	0.000	0.000	0.000
271	X	271	PRO	0	0.000	-0.005	27.306	-0.004	-0.004	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.027	-0.001	28.766	0.007	0.007	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.897	0.946	31.101	0.023	0.023	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.681	0.817	23.874	-0.007	-0.007	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.025	-0.002	24.901	0.006	0.006	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.054	0.018	24.720	0.009	0.009	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.004	-0.012	20.795	-0.010	-0.010	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.976	0.984	22.553	-0.011	-0.011	0.000	0.000	0.000	0.000
279	X	279	ALA	0	0.009	0.006	24.956	-0.006	-0.006	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.009	0.009	23.204	-0.005	-0.005	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.025	-0.018	21.103	-0.010	-0.010	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.004	0.004	24.120	-0.007	-0.007	0.000	0.000	0.000	0.000
283	X	283	HIS	0	-0.015	0.008	26.949	-0.002	-0.002	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.071	0.014	28.602	-0.006	-0.006	0.000	0.000	0.000	0.000
285	X	285	PHE	0	-0.025	0.002	23.126	-0.009	-0.009	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.070	-0.054	21.921	-0.017	-0.017	0.000	0.000	0.000	0.000
287	X	287	GLN	0	0.006	0.014	27.088	-0.001	-0.001	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.896	-0.941	29.045	-0.124	-0.124	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.031	0.003	23.657	-0.011	-0.011	0.000	0.000	0.000	0.000
290	X	290	THR	0	0.014	0.010	23.790	-0.003	-0.003	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.907	0.948	15.201	0.290	0.290	0.000	0.000	0.000	0.000
292	X	292	PRO	0	-0.029	-0.016	19.397	-0.001	-0.001	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.007	0.012	16.547	-0.022	-0.022	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.013	0.001	14.286	0.013	0.013	0.000	0.000	0.000	0.000
295	X	295	HIS	0	-0.012	-0.015	14.239	-0.074	-0.074	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.046	-0.042	9.516	-0.063	-0.063	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.837	0.903	6.106	1.614	1.614	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.857	-0.885	10.148	-0.483	-0.483	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(X:299:LIG)