FMO DATABASE

FMODB ID: 3LRQL

Calculation Name: 1H00-A-Docking597-pose 5, 313002:actives:Cc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cccc(c4)C(F)(F)F

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol | (2r)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

Ligand 3-letter code: FAP | FCP

Ligand of Interest (LOI): LIG

Structure Source: PDB

PDB ID: 1H00

Chain ID: A

UniProt ID: P24941

ChEMBL ID: CHEMBL301

Base Structure: Docking

Registration Date: 2026-10-06

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate3D
Complement	MOE:Structure Prepareation
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	286
LigandResidueName	LIG
LigandFragmentNumber	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4156973.477147
FMO2-HF: Nuclear repulsion	4044597.398231
FMO2-HF: Total energy	-112376.078916
FMO2-MP2: Total energy	-112707.853694

3D Structure Molmil

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.
-101.229	-64.004	44.432	-26.944	-54.713	-0.043

Interactive mode: IFIE and PIEDA for fragment #286(A:0:LIG)

Summations of interaction energy for fragment #286(A:0: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.
-101.229	-64.004	44.432	-26.944	-54.713	0.043

Interaction energy analysis for fragmet #286(A:0:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.03

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].
11	A	10	ILE	0	-0.002	0.007	2.299	-2.507	-0.667	2.575	-1.336	-3.080	0.013
12	A	11	GLY	0	0.037	0.015	4.102	1.858	2.707	0.013	-0.192	-0.670	0.001
13	A	12	GLU	-1	-0.855	-0.933	3.802	-3.116	-2.090	0.015	-0.246	-0.795	0.002
14	A	13	GLY	0	0.044	0.018	2.997	-6.103	-3.969	0.892	-0.979	-2.047	0.005
15	A	14	THR	0	-0.04	-0.035	3.684	-0.404	0.060	0.003	0.201	-0.667	0.001
19	A	18	VAL	0	0	-0.015	2.043	-3.572	-2.014	3.793	-1.267	-4.084	0.012
20	A	19	TYR	0	-0.022	-0.02	5.344	0.243	0.356	-0.001	-0.002	-0.110	0.000
32	A	31	ALA	0	-0.001	0.006	2.471	-0.807	0.623	2.428	-1.322	-2.535	0.012
33	A	32	LEU	0	-0.042	-0.021	4.393	-1.949	-1.702	0.000	-0.029	-0.219	0.000
34	A	33	LYS	1	0.854	0.933	3.483	4.142	4.949	0.009	-0.125	-0.691	0.000
59	A	64	VAL	0	-0.04	-0.015	2.604	-0.990	-0.005	0.489	-0.308	-1.167	0.001
75	A	80	PHE	0	0.032	0.004	2.925	-3.822	-1.562	0.828	-0.747	-2.341	-0.005
76	A	81	GLU	-1	-0.756	-0.852	4.706	1.700	1.907	-0.001	-0.028	-0.178	0.000
77	A	82	PHE	0	-0.01	-0.022	2.891	-4.682	-1.196	0.546	-1.588	-2.444	0.000
78	A	83	LEU	0	-0.013	-0.011	1.986	-3.608	-3.355	3.960	-2.015	-2.198	0.021
79	A	84	HIS	0	0.015	-0.003	3.346	0.645	1.790	0.134	-0.536	-0.743	-0.002
81	A	86	ASP	-1	-0.733	-0.855	3.105	11.890	14.023	0.366	-0.924	-1.575	-0.007
83	A	88	LYS	1	0.883	0.954	4.267	-3.908	-3.533	0.000	-0.044	-0.330	0.000
84	A	89	LYS	1	0.84	0.896	1.947	-36.961	-41.936	12.905	-3.440	-4.490	0.041
124	A	129	LYS	1	0.877	0.917	3.242	7.244	7.846	0.015	-0.074	-0.542	0.000
126	A	131	GLN	0	0.034	0.002	2.669	-4.109	0.301	3.929	-1.845	-6.494	0.010
127	A	132	ASN	0	-0.083	-0.037	2.501	-3.418	-0.029	1.770	-1.464	-3.695	-0.002
128	A	133	LEU	0	-0.003	0.02	4.423	-0.469	-0.171	0.016	-0.067	-0.247	0.001
129	A	134	LEU	0	-0.011	-0.008	2.386	-1.104	-0.976	6.299	-1.725	-4.702	0.015
139	A	144	ALA	0	0.029	0.025	3.254	-1.304	-0.222	0.297	-0.385	-0.995	0.004
140	A	145	ASP	-1	-0.815	-0.913	2.842	-10.903	-6.661	0.928	-2.137	-3.032	-0.020
141	A	146	PHE	0	0.012	-0.003	5.013	-0.120	0.001	-0.001	-0.003	-0.118	0.000
149	A	162	GLU	-1	-0.926	-0.969	2.447	-33.488	-26.872	2.225	-4.317	-4.524	-0.060
1	A	0	ACE	0	0.084	0.031	17.926	-0.018	-0.018	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.003	-0.002	12.770	0.118	0.118	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.842	-0.897	16.630	0.328	0.328	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.017	-0.017	16.949	0.081	0.081	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0	-0.002	11.618	0.104	0.104	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.042	-0.017	13.550	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.915	0.956	11.014	-0.539	-0.539	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.034	-0.014	9.494	-0.220	-0.220	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.882	-0.946	8.009	3.710	3.710	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.838	0.924	7.462	0.525	0.525	0.000	0.000	0.000	0.000
16	A	15	TYR	0	-0.004	-0.006	5.574	1.000	1.000	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.003	0.005	7.650	0.555	0.555	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.006	0.015	6.081	-0.296	-0.296	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.995	1.038	5.348	-3.490	-3.490	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.033	-0.039	6.144	-0.749	-0.749	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.989	1	8.925	-1.458	-1.458	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.04	0.019	11.661	-0.184	-0.184	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.815	0.887	13.971	-0.606	-0.606	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.003	0.018	17.329	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.038	0.007	14.683	0.016	0.016	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.01	0	15.705	0.016	0.016	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.957	-0.976	10.538	0.975	0.975	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.051	-0.018	7.060	0.029	0.029	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.009	-0.004	6.516	0.019	0.019	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.937	0.976	6.210	0.287	0.287	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.017	0.01	7.474	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.031	-0.014	10.148	0.290	0.290	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	20.388	0.018	0.018	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.03	-0.016	15.838	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.016	17.288	0.068	0.068	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.106	0.035	18.594	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.005	-0.017	19.068	0.018	0.018	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.004	0.006	14.947	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.066	0.036	15.265	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.934	0.977	16.382	0.650	0.650	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.87	-0.931	15.111	-0.915	-0.915	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.013	-0.008	9.996	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.033	-0.032	12.433	0.026	0.026	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.002	14.957	0.070	0.070	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.028	-0.009	9.791	0.046	0.046	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.858	0.955	11.024	0.269	0.269	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.899	-0.957	12.032	-0.222	-0.222	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.078	-0.023	11.449	0.088	0.088	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.058	-0.033	11.534	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	11.936	0.056	0.056	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.014	0.01	11.748	0.002	0.002	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.048	-0.04	11.406	0.100	0.100	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.019	-0.007	8.295	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.96	0.982	5.975	-0.423	-0.423	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.028	-0.01	6.095	-0.326	-0.326	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.03	-0.026	7.202	0.226	0.226	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.83	-0.936	9.138	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.04	-0.007	9.708	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.001	-0.001	11.928	0.090	0.090	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.022	0.003	14.176	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.021	16.736	0.056	0.056	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.946	-0.968	18.661	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.074	-0.022	20.304	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.926	1.023	13.897	0.708	0.708	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.022	0.005	11.524	0.046	0.046	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.012	-0.019	10.389	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.001	0.011	6.485	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.014	0.01	6.857	0.298	0.298	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.015	0.022	5.577	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.043	-0.001	5.701	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.037	0.026	7.907	-0.940	-0.940	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.025	-0.013	10.352	-0.606	-0.606	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.889	-0.944	7.985	2.871	2.871	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	-0.019	11.706	-0.382	-0.382	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.04	-0.025	13.910	-0.302	-0.302	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.03	14.342	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.005	-0.009	16.393	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.028	-0.026	19.751	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.048	-0.017	18.833	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.001	-0.002	14.165	0.021	0.021	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.043	0.017	18.785	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.09	0.039	21.106	0.034	0.034	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.038	0.008	22.638	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.005	0.011	16.070	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.01	18.018	0.021	0.021	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.851	0.93	19.025	-0.307	-0.307	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	18.534	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.008	-0.026	13.094	0.021	0.021	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.006	0.006	16.282	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.04	0.017	18.243	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	14.639	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.016	0.009	12.044	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.008	0.009	15.341	-0.169	-0.169	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.02	-0.007	17.519	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	13.830	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.012	-0.013	12.640	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.007	15.963	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.002	0.011	14.422	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.024	0.03	12.304	0.003	0.003	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	15.202	0.058	0.058	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.122	-0.051	18.813	0.018	0.018	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.053	-0.031	17.420	0.044	0.044	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	19.180	0.387	0.387	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.01	0.02	13.314	-0.076	-0.076	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.03	-0.024	14.170	0.055	0.055	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.069	-0.043	5.677	0.097	0.097	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.867	0.896	9.595	1.140	1.140	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.85	-0.909	6.226	-5.437	-5.437	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.021	0.027	6.408	-0.653	-0.653	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.036	0.023	6.481	0.208	0.208	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.024	0.014	6.088	-0.775	-0.775	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.001	-0.007	7.444	0.449	0.449	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.046	0.001	9.431	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.916	-0.943	12.555	1.062	1.062	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.016	0.002	13.455	-0.161	-0.161	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.104	-0.036	11.229	-0.158	-0.158	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.007	0.006	9.912	0.279	0.279	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.794	0.885	7.177	-1.247	-1.247	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0	0.008	8.128	0.253	0.253	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.087	0.052	8.598	0.131	0.131	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.017	-0.023	5.248	0.161	0.161	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.006	0.011	8.882	0.025	0.025	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.797	0.911	10.341	1.205	1.205	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.011	0.009	11.934	0.176	0.176	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.017	0.008	13.047	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.012	-0.022	7.464	0.200	0.200	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0	0.003	6.808	0.635	0.635	0.000	0.000	0.000	0.000
151	A	164	VAL	0	-0.005	0.005	6.216	-1.299	-1.299	0.000	0.000	0.000	0.000
152	A	165	THR	0	0.008	0	6.115	1.053	1.053	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.039	0.008	7.915	0.139	0.139	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.047	-0.014	9.049	0.280	0.280	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.03	-0.046	8.308	0.190	0.190	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.907	0.979	12.028	2.354	2.354	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.038	0.022	14.491	0.139	0.139	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	17.556	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.725	-0.855	19.808	-0.820	-0.820	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.06	-0.029	14.902	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.03	-0.014	16.546	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.028	-0.007	20.050	0.035	0.035	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.063	21.937	0.070	0.070	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.087	-0.038	21.784	0.053	0.053	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	20.895	0.661	0.661	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	20.721	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.061	0.043	14.949	0.031	0.031	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.013	19.853	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.053	0.009	17.317	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.036	0.029	17.440	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.015	-0.009	14.192	0.017	0.017	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.706	-0.834	12.604	-1.310	-1.310	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.04	-0.008	14.371	0.062	0.062	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.047	0.029	15.911	0.122	0.122	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.031	-0.028	11.815	0.035	0.035	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.007	-0.005	13.465	0.102	0.102	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.036	0.023	14.704	0.160	0.160	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.037	-0.025	14.516	0.073	0.073	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.008	-0.001	10.132	0.110	0.110	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.026	-0.007	13.958	0.206	0.206	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.042	0.007	17.302	0.093	0.093	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.839	-0.887	11.035	0.207	0.207	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.047	-0.024	14.583	0.213	0.213	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.05	-0.018	16.608	0.065	0.065	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.041	-0.018	18.729	0.017	0.017	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.83	0.939	15.955	-0.621	-0.621	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.94	0.962	14.721	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.033	11.704	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.013	0.008	13.796	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	15.228	0.023	0.023	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	12.480	-0.176	-0.176	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.002	0.001	13.329	0.053	0.053	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.928	-0.963	12.298	-1.554	-1.554	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.003	13.436	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.858	-0.949	15.805	-1.593	-1.593	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.01	0.008	17.556	0.079	0.079	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.802	-0.889	17.163	-0.829	-0.829	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.018	-0.003	14.091	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	17.259	0.101	0.101	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	20.671	0.096	0.096	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.85	0.926	16.821	0.894	0.894	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.004	0.009	18.171	0.081	0.081	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.011	-0.019	21.414	0.070	0.070	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.876	0.964	20.942	0.645	0.645	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	22.276	0.065	0.065	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.819	0.052	0.052	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.035	26.301	0.024	0.024	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	27.846	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	27.086	0.031	0.031	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	29.975	-0.328	-0.328	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.866	32.810	-0.397	-0.397	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.049	-0.002	35.009	0.009	0.009	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	30.200	0.006	0.006	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.013	-0.031	23.848	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.021	0.014	30.855	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	31.405	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.007	0.007	27.894	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.087	-0.083	30.085	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.041	32.027	0.005	0.005	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	25.775	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.033	-0.021	26.108	0.016	0.016	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	24.369	-0.863	-0.863	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	26.792	0.003	0.003	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.93	0.965	28.060	0.670	0.670	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	30.974	0.008	0.008	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	32.057	0.015	0.015	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.007	0.015	26.217	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.004	0.006	28.071	0.032	0.032	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	30.046	0.342	0.342	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	26.237	0.012	0.012	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	30.610	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.923	0.963	27.493	0.268	0.268	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	25.918	0.054	0.054	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.023	-0.130	-0.130	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.004	24.651	0.000	0.000	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.036	-0.003	27.240	0.017	0.017	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.946	0.968	27.118	0.149	0.149	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.018	22.389	0.006	0.006	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	21.551	0.008	0.008	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	24.019	0.038	0.038	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.021	-0.033	24.698	0.015	0.015	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	23.643	0.021	0.021	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.804	-0.909	27.054	0.134	0.134	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	28.995	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.914	29.541	0.050	0.050	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.015	25.889	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.791	0.872	25.391	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.039	27.070	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.024	22.932	-0.043	-0.043	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	20.371	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	23.341	-0.067	-0.067	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	25.873	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.026	18.335	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.015	-0.012	19.113	-0.079	-0.079	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.017	0.021	22.550	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.939	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	24.753	-0.459	-0.459	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.007	-0.008	22.487	0.025	0.025	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	24.126	0.009	0.009	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.799	0.897	27.015	0.365	0.365	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.668	0.82	19.517	0.680	0.680	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.023	22.870	0.001	0.001	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.039	0.011	22.264	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.081	0.023	18.940	0.038	0.038	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.938	0.957	20.973	0.215	0.215	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.009	0.001	24.076	0.037	0.037	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.038	0.016	22.277	0.028	0.028	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	20.887	0.039	0.039	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	24.712	0.035	0.035	0.000	0.000	0.000	0.000
270	A	283	HIS	0	-0.001	0.02	26.653	0.024	0.024	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.003	28.532	0.028	0.028	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.016	22.979	0.036	0.036	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.054	-0.051	21.936	0.046	0.046	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.004	26.989	0.021	0.021	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.85	-0.905	28.972	0.269	0.269	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	22.449	0.048	0.048	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	23.587	0.018	0.018	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.924	0.95	15.533	-0.766	-0.766	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	19.793	0.026	0.026	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.041	0.024	17.266	0.055	0.055	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.027	-0.001	13.525	-0.060	-0.060	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.009	0.004	16.500	0.010	0.010	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.031	-0.022	10.373	0.122	0.122	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.926	0.959	13.740	-1.770	-1.770	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.915	-0.948	9.447	2.968	2.968	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #286(A:0:LIG)