FMO DATABASE

FMODB ID: QZ95Y

Calculation Name: 1H00-A-Docking597-pose 4, C54669568:decoys:CC(C)(/C(=N/O)/N)NC(=O)[C@H]1CCCc2c1cccc2

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: 2026-10-14

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	-4137020.025333
FMO2-HF: Nuclear repulsion	4025064.94017
FMO2-HF: Total energy	-111955.085163
FMO2-MP2: Total energy	-112285.899567

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.
-64.218	-40.056	55.441	-22.509	-57.092	0.003

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.
-64.218	-40.056	55.441	-22.509	-57.092	-0.003

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 : -0.005 / q_NPA : -0.004

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	0.003	0.008	2.055	-0.661	-1.051	5.137	-0.940	-3.806	-0.002
12	A	11	GLY	0	0.023	-0.001	2.113	-1.968	-1.765	2.263	-1.245	-1.221	-0.001
13	A	12	GLU	-1	-0.845	-0.928	2.999	-1.255	-1.585	0.266	1.026	-0.962	-0.002
14	A	13	GLY	0	0.055	0.023	2.467	-0.401	1.210	1.751	-1.400	-1.961	0.000
15	A	14	THR	0	-0.023	-0.023	3.112	0.612	0.747	0.087	0.742	-0.965	0.001
19	A	18	VAL	0	0	-0.018	2.021	-1.849	-0.558	3.242	-0.924	-3.608	0.000
20	A	19	TYR	0	-0.023	-0.02	5.080	-0.301	-0.113	-0.001	-0.003	-0.185	0.000
32	A	31	ALA	0	-0.001	0.004	2.196	-0.746	-1.598	4.821	-1.615	-2.354	0.004
33	A	32	LEU	0	-0.04	-0.018	3.956	0.360	0.802	0.001	-0.128	-0.314	0.000
34	A	33	LYS	1	0.854	0.935	3.588	1.032	1.860	0.012	-0.151	-0.689	0.001
59	A	64	VAL	0	-0.037	-0.017	2.045	-0.901	-1.694	4.556	-0.942	-2.821	-0.001
60	A	65	LYS	1	0.963	0.984	4.561	0.449	0.623	-0.001	-0.015	-0.158	0.000
61	A	66	LEU	0	-0.028	-0.01	5.180	-0.950	-0.832	-0.001	-0.005	-0.113	0.000
75	A	80	PHE	0	0.043	0.013	2.115	-3.033	-3.038	10.731	-2.503	-8.224	-0.012
76	A	81	GLU	-1	-0.751	-0.848	4.076	-2.116	-1.633	0.000	-0.085	-0.399	0.000
77	A	82	PHE	0	-0.008	-0.021	3.145	-4.332	-1.920	0.194	-0.985	-1.621	-0.008
78	A	83	LEU	0	0.002	-0.005	3.170	0.131	1.099	0.034	-0.172	-0.830	0.000
79	A	84	HIS	0	0.011	-0.006	3.597	-1.824	-1.290	0.013	-0.195	-0.351	-0.001
81	A	86	ASP	-1	-0.729	-0.846	3.485	-4.134	-2.959	0.056	-0.414	-0.816	-0.002
84	A	89	LYS	1	0.848	0.901	3.656	3.002	3.194	0.002	-0.030	-0.164	0.000
124	A	129	LYS	1	0.867	0.914	2.424	-22.177	-20.528	1.217	-1.054	-1.813	0.018
126	A	131	GLN	0	0.018	-0.007	1.873	-3.485	-2.418	3.650	-1.926	-2.791	0.008
127	A	132	ASN	0	-0.058	-0.019	2.455	-12.310	-6.094	3.999	-3.582	-6.633	0.010
128	A	133	LEU	0	0.003	0.018	4.113	-3.428	-2.907	0.020	-0.173	-0.367	0.001
129	A	134	LEU	0	0	-0.007	2.152	-4.178	-4.342	7.429	-1.746	-5.519	0.006
139	A	144	ALA	0	0.03	0.027	2.735	-3.701	-2.275	2.229	-0.934	-2.720	0.010
140	A	145	ASP	-1	-0.807	-0.914	2.368	-12.696	-7.974	3.700	-3.154	-5.268	-0.033
141	A	146	PHE	0	0.015	0	3.419	1.095	1.256	0.033	0.070	-0.264	0.000
143	A	148	LEU	0	-0.021	-0.025	3.779	-0.417	-0.237	0.001	-0.026	-0.155	0.000
1	A	0	ACE	0	0.084	0.031	18.118	0.018	0.018	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.003	-0.003	12.976	-0.160	-0.160	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.842	-0.896	16.156	-0.907	-0.907	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.016	-0.016	16.423	0.036	0.036	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.001	-0.002	11.084	-0.095	-0.095	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.041	-0.016	13.758	0.075	0.075	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.915	0.956	10.713	1.571	1.571	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.033	-0.013	10.074	0.244	0.244	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.881	-0.945	8.197	-2.824	-2.824	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.842	0.927	6.288	2.143	2.143	0.000	0.000	0.000	0.000
16	A	15	TYR	0	-0.008	-0.007	6.238	-0.656	-0.656	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.004	0.005	7.005	-0.478	-0.478	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.006	0.015	5.336	-0.580	-0.580	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.991	1.034	5.370	2.735	2.735	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.032	-0.037	6.477	0.491	0.491	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.99	1.001	9.258	1.473	1.473	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.041	0.02	11.959	0.176	0.176	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.815	0.887	13.693	1.109	1.109	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.019	17.024	0.075	0.075	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.039	0.008	14.349	0.029	0.029	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.01	0	15.758	0.031	0.031	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.957	-0.976	10.138	-1.658	-1.658	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.052	-0.018	7.717	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.012	-0.002	6.000	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.938	0.977	6.466	1.643	1.643	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.019	0.012	7.105	0.041	0.041	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.031	-0.014	10.663	0.041	0.041	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	20.385	0.002	0.002	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.031	-0.016	15.144	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.017	16.532	0.004	0.004	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.105	0.034	17.619	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.004	-0.017	17.790	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.003	0.007	13.852	0.031	0.031	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.065	0.035	13.903	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.933	0.977	15.156	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.87	-0.931	13.366	0.330	0.330	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.013	-0.008	8.619	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.034	-0.032	11.025	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.002	13.534	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.027	-0.008	8.045	0.019	0.019	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.857	0.955	9.507	0.739	0.739	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.899	-0.957	10.541	-0.469	-0.469	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.077	-0.023	9.730	0.099	0.099	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.059	-0.034	9.885	-0.228	-0.228	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	10.547	0.124	0.124	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.013	0.01	10.562	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.049	-0.04	10.909	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.017	-0.006	6.750	0.570	0.570	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.032	-0.027	6.018	0.391	0.391	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.83	-0.937	8.608	-0.754	-0.754	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.039	-0.007	9.205	-0.192	-0.192	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.002	-0.001	11.292	0.126	0.126	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.023	0.004	13.912	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.021	16.335	0.032	0.032	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.947	-0.968	18.620	-0.682	-0.682	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.073	-0.021	20.009	0.007	0.007	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.927	1.023	14.611	0.590	0.590	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.023	0.005	11.006	0.007	0.007	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.013	-0.02	10.510	-0.136	-0.136	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.003	0.012	5.716	0.166	0.166	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.012	0.008	7.145	-0.263	-0.263	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.012	0.021	6.227	0.024	0.024	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.047	0.002	5.564	-0.294	-0.294	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.886	0.956	5.975	-1.350	-1.350	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.04	0.027	8.833	0.063	0.063	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.021	-0.011	10.528	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.891	-0.945	10.291	0.392	0.392	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	-0.019	12.981	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.039	-0.024	14.934	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.031	16.295	0.066	0.066	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.004	-0.009	17.971	0.038	0.038	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.028	-0.025	20.734	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.047	-0.017	19.408	0.024	0.024	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.002	-0.003	14.187	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.043	0.017	18.808	0.042	0.042	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.091	0.039	20.863	0.043	0.043	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.038	0.008	22.210	0.050	0.050	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.005	0.01	16.320	0.009	0.009	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.01	17.563	0.083	0.083	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.849	0.929	18.401	-0.313	-0.313	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	18.514	0.043	0.043	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.007	-0.026	13.329	0.060	0.060	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.007	0.007	15.703	0.163	0.163	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.04	0.017	17.623	0.061	0.061	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	14.391	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.017	0.009	11.010	0.033	0.033	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.009	0.01	14.625	0.077	0.077	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.021	-0.007	16.551	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	12.681	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.01	-0.012	12.841	-0.048	-0.048	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.008	14.818	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.003	0.01	12.782	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.024	0.03	10.789	-0.151	-0.151	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	14.167	-0.205	-0.205	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.123	-0.051	17.395	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.054	-0.031	15.719	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	17.481	-0.377	-0.377	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.009	0.019	11.652	0.031	0.031	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.031	-0.024	13.741	0.053	0.053	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.066	-0.042	6.009	-0.941	-0.941	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.864	0.894	10.006	-1.465	-1.465	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.846	-0.904	5.951	9.698	9.698	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.019	0.026	6.100	2.595	2.595	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.031	0.02	5.925	1.322	1.322	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.02	0.012	5.833	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	136	ASN	0	-0.004	-0.01	8.007	-0.376	-0.376	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.045	0	10.192	0.131	0.131	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.914	-0.942	13.256	-0.452	-0.452	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.017	0.003	14.035	0.087	0.087	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.104	-0.036	11.370	0.145	0.145	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.008	0.006	9.734	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.791	0.884	6.571	0.715	0.715	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0.003	0.009	7.486	0.961	0.961	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.085	0.051	6.779	-0.564	-0.564	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.008	0.012	8.251	0.003	0.003	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.796	0.91	10.731	-0.675	-0.675	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.012	0.008	10.464	-0.148	-0.148	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.017	0.008	12.286	0.117	0.117	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.019	-0.026	9.043	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	162	GLU	-1	-0.975	-0.984	6.302	2.373	2.373	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.006	0	10.200	0.131	0.131	0.000	0.000	0.000	0.000
151	A	164	VAL	0	0.001	0.008	8.136	0.516	0.516	0.000	0.000	0.000	0.000
152	A	165	THR	0	0.01	0.001	6.828	-0.729	-0.729	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.038	0.007	9.526	0.397	0.397	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.049	-0.015	11.185	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.029	-0.045	8.679	0.021	0.021	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.91	0.981	11.447	-2.735	-2.735	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.037	0.021	13.648	-0.240	-0.240	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	16.838	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.726	-0.856	19.571	1.301	1.301	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.059	-0.028	14.779	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.029	-0.013	16.486	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.029	-0.007	19.461	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.062	21.526	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.087	-0.039	21.729	-0.100	-0.100	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	20.993	-0.564	-0.564	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	21.138	0.029	0.029	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.062	0.044	15.360	0.003	0.003	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.012	20.252	0.001	0.001	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.053	0.009	17.659	0.140	0.140	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.036	0.029	17.679	0.143	0.143	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.014	-0.008	14.320	0.065	0.065	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.704	-0.833	12.920	2.610	2.610	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.041	-0.008	14.262	0.173	0.173	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.046	0.029	15.057	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.029	-0.027	10.997	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.007	-0.005	12.951	0.126	0.126	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.035	0.023	13.960	-0.158	-0.158	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.037	-0.025	13.787	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.006	0	9.488	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.008	13.388	-0.230	-0.230	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.042	0.007	16.766	-0.156	-0.156	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.84	-0.888	12.109	2.297	2.297	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.048	-0.025	14.414	-0.206	-0.206	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.05	-0.018	16.550	-0.169	-0.169	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.04	-0.018	19.598	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.829	0.938	17.302	-0.536	-0.536	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.939	0.962	17.070	-0.757	-0.757	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.034	14.056	0.053	0.053	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.012	0.008	15.766	-0.154	-0.154	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	16.335	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	15.083	0.207	0.207	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.001	0.001	16.021	-0.186	-0.186	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.927	-0.962	15.376	1.338	1.338	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.003	17.102	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.859	-0.949	16.962	1.650	1.650	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.009	0.007	18.907	0.001	0.001	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.803	-0.889	20.107	1.040	1.040	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.017	-0.003	15.589	0.006	0.006	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	18.797	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	21.443	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.849	0.926	19.310	-1.195	-1.195	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.003	0.009	18.011	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.012	-0.019	22.034	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.875	0.964	23.679	-0.882	-0.882	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	23.376	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.119	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.034	26.334	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	27.824	0.061	0.061	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	26.343	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	29.332	0.510	0.510	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.866	32.067	0.547	0.547	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.05	-0.002	34.358	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	29.399	0.004	0.004	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.012	-0.031	23.271	0.065	0.065	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.02	0.014	30.277	0.002	0.002	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	31.109	0.026	0.026	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.006	0.007	27.268	0.021	0.021	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.088	-0.083	29.533	0.012	0.012	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.042	31.615	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	25.524	0.035	0.035	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.033	-0.021	25.882	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	24.137	0.821	0.821	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	26.616	0.003	0.003	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.93	0.965	28.458	-0.676	-0.676	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	31.221	0.008	0.008	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	33.352	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.008	0.016	26.417	0.003	0.003	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.003	0.006	29.631	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	31.145	-0.441	-0.441	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	27.762	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	31.720	0.012	0.012	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.924	0.963	26.721	-0.697	-0.697	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	27.833	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.269	0.512	0.512	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.003	23.953	0.016	0.016	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.037	-0.003	27.454	0.026	0.026	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.946	0.968	28.727	-0.543	-0.543	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.017	22.938	0.011	0.011	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	21.697	0.052	0.052	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	24.487	-0.025	-0.025	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.022	-0.034	25.513	0.026	0.026	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	23.133	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.805	-0.909	26.645	0.469	0.469	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	28.467	0.536	0.536	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.914	28.979	0.444	0.444	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.016	25.323	0.048	0.048	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.791	0.872	24.780	-0.423	-0.423	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.039	26.401	0.058	0.058	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.023	22.336	0.041	0.041	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	19.702	0.070	0.070	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	22.596	0.060	0.060	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	25.081	0.021	0.021	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.026	17.718	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.014	-0.011	18.354	0.128	0.128	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.016	0.021	21.737	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.269	0.112	0.112	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	24.190	0.734	0.734	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.006	-0.008	22.400	0.000	0.000	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	23.923	0.003	0.003	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.798	0.896	26.844	-0.644	-0.644	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.669	0.821	19.175	-1.295	-1.295	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.022	22.562	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.04	0.011	22.220	0.092	0.092	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.082	0.024	18.815	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.937	0.957	20.812	-0.516	-0.516	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.009	0.001	22.999	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.039	0.016	22.155	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	19.899	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	23.880	-0.048	-0.048	0.000	0.000	0.000	0.000
270	A	283	HIS	0	-0.001	0.02	26.222	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.003	28.182	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.017	22.491	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.054	-0.051	21.435	0.015	0.015	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.004	26.617	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.849	-0.904	28.799	0.319	0.319	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	22.191	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	23.574	-0.051	-0.051	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.924	0.95	15.605	0.089	0.089	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	19.975	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.041	0.024	17.856	0.016	0.016	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.027	0	13.940	0.033	0.033	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.01	0.004	16.996	-0.080	-0.080	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.032	-0.022	11.134	0.009	0.009	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.927	0.959	14.576	0.384	0.384	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.916	-0.949	9.995	-1.477	-1.477	0.000	0.000	0.000	0.000

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