FMO DATABASE

FMODB ID: 3LLLL

Calculation Name: 1H00-A-Docking597-pose 1, 361169:actives:CCOC(=O)N1CCC(CC1)Nc2ncc(c(n2)N)C(=O)c3ccccc3OC

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	-4167296.006406
FMO2-HF: Nuclear repulsion	4054890.51932
FMO2-HF: Total energy	-112405.487086
FMO2-MP2: Total energy	-112737.594821

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.
-77.689	-45.043	54.960	-19.204	-68.399	-0.009

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.
-77.689	-45.043	54.96	-19.204	-68.399	0.009

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 : 0.006 / q_NPA : 0.016

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].
9	A	8	GLU	-1	-0.88	-0.948	2.802	-9.302	-7.209	0.262	-0.998	-1.358	-0.012
11	A	10	ILE	0	-0.01	0.008	2.702	-9.675	-3.314	7.129	-3.052	-10.438	0.037
12	A	11	GLY	0	0.023	0	2.381	-6.539	-4.719	1.759	-1.135	-2.444	-0.016
13	A	12	GLU	-1	-0.85	-0.931	3.048	-1.303	-0.364	0.032	-0.185	-0.786	0.000
14	A	13	GLY	0	0.067	0.014	2.285	-0.988	-0.476	7.573	-4.366	-3.720	0.008
15	A	14	THR	0	-0.041	-0.03	2.763	4.653	-0.715	0.173	6.267	-1.071	-0.001
16	A	15	TYR	0	-0.007	-0.007	5.776	-0.609	-0.436	-0.001	-0.003	-0.168	0.000
18	A	17	VAL	0	-0.008	0.015	5.068	-0.055	0.012	-0.001	-0.003	-0.064	0.000
19	A	18	VAL	0	0.002	-0.015	2.263	-1.830	-0.821	3.663	-0.911	-3.760	0.004
20	A	19	TYR	0	-0.02	-0.019	4.575	-0.337	-0.158	-0.001	-0.010	-0.168	0.000
21	A	20	LYS	1	1.001	1.038	2.866	2.664	3.498	0.075	-0.181	-0.727	0.001
32	A	31	ALA	0	0.009	0.006	3.154	-1.111	-0.127	0.103	-0.353	-0.734	0.002
33	A	32	LEU	0	-0.044	-0.021	5.271	-0.580	-0.475	-0.001	-0.004	-0.101	0.000
34	A	33	LYS	1	0.852	0.93	3.565	0.090	0.777	0.004	-0.136	-0.554	0.001
59	A	64	VAL	0	-0.036	-0.014	4.709	-0.273	-0.075	-0.001	-0.005	-0.192	0.000
75	A	80	PHE	0	0.034	0.008	4.477	-0.474	-0.197	-0.001	-0.005	-0.272	0.000
77	A	82	PHE	0	-0.017	-0.021	2.275	-3.512	-1.477	3.461	-1.306	-4.190	0.003
78	A	83	LEU	0	0.003	-0.002	2.911	-0.691	0.422	0.033	-0.191	-0.955	0.000
79	A	84	HIS	0	0.017	-0.014	2.569	-11.583	-7.442	1.821	-2.344	-3.619	-0.027
80	A	85	GLN	0	0.024	0.03	2.591	-1.242	0.658	2.776	-1.211	-3.465	0.008
81	A	86	ASP	-1	-0.707	-0.837	2.087	-10.404	-10.132	6.376	0.126	-6.774	-0.012
82	A	87	LEU	0	0.042	0	3.927	-1.129	-0.739	0.013	-0.131	-0.271	0.000
84	A	89	LYS	1	0.834	0.898	2.098	5.327	4.401	4.337	-0.945	-2.465	0.012
124	A	129	LYS	1	0.874	0.915	3.009	-10.141	-8.809	0.148	-0.491	-0.989	0.006
126	A	131	GLN	0	0.029	-0.002	2.367	-1.213	-0.229	2.177	-0.802	-2.359	0.001
127	A	132	ASN	0	-0.066	-0.026	2.046	-10.580	-6.457	4.034	-3.118	-5.038	0.000
128	A	133	LEU	0	0	0.02	3.360	-1.736	-1.491	0.027	0.192	-0.464	0.000
129	A	134	LEU	0	-0.012	-0.01	2.668	-5.644	-1.690	4.822	-1.868	-6.908	0.017
130	A	135	ILE	0	0.026	0.014	5.167	-1.291	-1.180	-0.001	-0.003	-0.108	0.000
139	A	144	ALA	0	0.028	0.024	2.381	-1.067	-0.858	1.540	-0.483	-1.266	-0.001
140	A	145	ASP	-1	-0.808	-0.909	2.396	-3.965	-2.390	2.629	-1.504	-2.700	-0.022
141	A	146	PHE	0	0.01	-0.003	4.540	0.587	0.684	0.000	-0.015	-0.081	0.000
149	A	162	GLU	-1	-0.976	-0.984	4.358	-2.514	-2.293	0.000	-0.030	-0.190	0.000
1	A	0	ACE	0	0.084	0.031	18.813	0.008	0.008	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.003	-0.003	13.347	-0.041	-0.041	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.842	-0.896	16.958	-0.316	-0.316	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.016	-0.017	17.506	-0.010	-0.010	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0	-0.002	12.659	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.041	-0.017	13.102	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.916	0.957	10.323	0.766	0.766	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.034	-0.014	6.890	0.099	0.099	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.842	0.927	6.218	2.583	2.583	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.005	0.004	6.688	-0.277	-0.277	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.037	-0.039	5.626	-0.191	-0.191	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.988	1	9.077	0.920	0.920	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.042	0.02	11.536	0.014	0.014	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.815	0.887	14.907	0.454	0.454	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.019	17.514	0.014	0.014	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.039	0.008	16.013	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.01	0	15.530	0.011	0.011	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.956	-0.976	11.531	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.053	-0.019	7.011	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.011	-0.003	7.472	0.073	0.073	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.937	0.976	6.643	0.665	0.665	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.02	0.012	7.636	0.014	0.014	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.032	-0.014	9.914	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	20.218	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.03	-0.016	16.068	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.016	17.217	0.002	0.002	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.105	0.034	19.186	0.004	0.004	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.005	-0.017	18.976	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.003	0.007	15.294	0.028	0.028	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.065	0.035	15.953	0.008	0.008	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.933	0.977	17.735	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.869	-0.931	15.307	0.386	0.386	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.013	-0.008	10.940	0.024	0.024	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.034	-0.032	14.184	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.002	16.964	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.027	-0.009	10.545	0.021	0.021	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.858	0.955	13.398	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.899	-0.957	14.770	0.195	0.195	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.077	-0.023	12.462	0.023	0.023	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.059	-0.034	13.385	0.055	0.055	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	13.739	0.033	0.033	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.014	0.01	13.236	0.053	0.053	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.049	-0.04	12.150	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.017	-0.006	9.266	0.200	0.200	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.958	0.981	7.748	-0.496	-0.496	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.026	-0.009	8.550	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.032	-0.027	9.701	0.035	0.035	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.831	-0.937	11.217	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.04	-0.007	11.655	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.002	-0.001	13.531	0.024	0.024	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.023	0.004	15.177	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.021	17.638	0.013	0.013	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.947	-0.968	19.097	-0.263	-0.263	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.073	-0.022	20.524	0.001	0.001	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.927	1.023	13.771	0.192	0.192	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.023	0.005	12.360	0.013	0.013	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.013	-0.02	10.928	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.002	0.012	7.461	0.087	0.087	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.012	0.009	7.854	-0.195	-0.195	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.757	-0.852	6.578	0.926	0.926	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.884	0.954	5.347	0.237	0.237	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.042	0.029	6.625	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.024	-0.012	9.342	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.891	-0.945	8.743	-0.552	-0.552	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.042	-0.019	10.181	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.039	-0.024	11.931	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.03	14.456	0.013	0.013	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.004	-0.009	16.225	0.008	0.008	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.028	-0.026	18.563	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.047	-0.017	18.263	0.008	0.008	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.002	-0.002	13.009	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.043	0.017	17.182	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.091	0.039	19.193	0.061	0.061	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.038	0.008	20.945	0.043	0.043	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.005	0.01	13.777	0.014	0.014	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.01	16.576	0.097	0.097	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.85	0.929	17.687	-0.350	-0.350	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	17.182	0.053	0.053	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.007	-0.026	11.231	0.083	0.083	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.007	0.007	15.302	0.083	0.083	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.04	0.017	17.273	0.024	0.024	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	14.927	0.016	0.016	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.017	0.009	10.642	0.016	0.016	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.008	0.01	14.074	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.021	-0.007	17.164	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	13.441	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.011	-0.012	12.091	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.008	15.219	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.002	0.01	15.217	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.024	0.03	12.168	-0.081	-0.081	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	14.959	-0.126	-0.126	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.123	-0.051	18.407	-0.063	-0.063	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.054	-0.031	18.069	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	19.658	-0.387	-0.387	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.01	0.02	13.433	0.003	0.003	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.03	-0.024	14.223	0.027	0.027	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.067	-0.042	5.402	-0.395	-0.395	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.866	0.895	9.975	-0.853	-0.853	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.845	-0.904	6.359	4.715	4.715	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.021	0.028	6.460	1.438	1.438	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.034	0.022	6.211	0.789	0.789	0.000	0.000	0.000	0.000
131	A	136	ASN	0	-0.002	-0.008	6.097	0.509	0.509	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.045	0.001	8.709	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.916	-0.943	11.668	0.370	0.370	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.016	0.002	12.591	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.104	-0.036	11.964	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.008	0.006	9.238	0.222	0.222	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.794	0.885	8.019	-1.293	-1.293	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0.001	0.009	7.135	0.424	0.424	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.086	0.052	8.296	-0.218	-0.218	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.017	-0.024	5.453	-0.165	-0.165	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.008	0.012	9.374	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.795	0.909	10.676	-0.542	-0.542	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.011	0.008	11.933	-0.097	-0.097	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.017	0.008	12.919	0.045	0.045	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.018	-0.025	8.039	0.028	0.028	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.005	0	8.457	0.240	0.240	0.000	0.000	0.000	0.000
151	A	164	VAL	0	0	0.008	7.576	0.048	0.048	0.000	0.000	0.000	0.000
152	A	165	THR	0	0.009	0	6.602	-0.181	-0.181	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.039	0.007	9.038	0.310	0.310	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.048	-0.015	11.005	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.03	-0.045	8.521	0.018	0.018	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.911	0.981	11.926	-1.098	-1.098	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.037	0.022	14.167	-0.121	-0.121	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	17.321	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.725	-0.855	19.988	0.658	0.658	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.059	-0.028	15.190	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.03	-0.014	16.845	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.028	-0.007	19.963	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.062	21.986	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.086	-0.038	22.124	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	21.362	-0.282	-0.282	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	21.521	0.019	0.019	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.062	0.043	15.728	0.016	0.016	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.013	20.322	0.013	0.013	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.053	0.009	17.337	0.059	0.059	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.036	0.029	17.376	0.080	0.080	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.014	-0.008	14.499	0.023	0.023	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.705	-0.833	12.658	1.467	1.467	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.041	-0.008	14.305	0.092	0.092	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.047	0.029	15.536	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.029	-0.028	11.419	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.007	-0.005	12.733	0.046	0.046	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.036	0.023	14.294	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.037	-0.025	14.265	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.007	-0.001	9.849	-0.058	-0.058	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.008	13.777	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.042	0.007	17.100	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.84	-0.888	11.959	0.828	0.828	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.047	-0.024	13.963	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.05	-0.018	16.378	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.04	-0.018	19.565	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.829	0.938	17.048	-0.312	-0.312	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.939	0.961	16.604	-0.251	-0.251	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.033	13.522	0.058	0.058	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.013	0.008	15.334	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	16.245	-0.081	-0.081	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	14.504	0.084	0.084	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.001	0.001	15.514	-0.091	-0.091	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.928	-0.963	14.665	0.263	0.263	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.004	16.218	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.861	-0.95	17.030	0.644	0.644	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.009	0.007	18.799	0.018	0.018	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.802	-0.889	19.518	0.292	0.292	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.018	-0.003	15.407	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	18.662	0.009	0.009	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	21.597	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.849	0.926	18.866	-0.329	-0.329	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.004	0.009	18.425	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.011	-0.019	22.239	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.876	0.964	23.200	-0.282	-0.282	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	23.494	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.631	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.034	26.751	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	28.291	0.028	0.028	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	26.868	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	29.858	0.239	0.239	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.867	32.559	0.272	0.272	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.05	-0.002	34.841	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	29.873	0.008	0.008	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.013	-0.031	23.746	0.036	0.036	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.021	0.014	30.738	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	31.535	0.016	0.016	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.007	0.007	27.757	0.006	0.006	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.087	-0.083	30.016	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.042	32.078	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	25.946	0.018	0.018	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.033	-0.021	26.312	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	24.589	0.333	0.333	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	27.097	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.931	0.965	28.801	-0.265	-0.265	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	31.600	0.003	0.003	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	33.397	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.008	0.015	26.785	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.003	0.006	29.594	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	31.273	-0.175	-0.175	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	27.733	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	31.934	0.011	0.011	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.923	0.963	27.195	-0.351	-0.351	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	27.618	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.596	0.254	0.254	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.004	24.390	0.001	0.001	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.037	-0.003	27.697	0.013	0.013	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.946	0.969	28.558	-0.218	-0.218	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.017	23.063	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	22.009	0.018	0.018	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	24.586	0.008	0.008	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.022	-0.034	25.208	0.006	0.006	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	23.487	0.000	0.000	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.804	-0.909	26.646	0.348	0.348	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	28.798	0.324	0.324	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.914	28.987	0.336	0.336	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.015	25.582	0.028	0.028	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.791	0.872	25.119	-0.269	-0.269	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.039	26.788	0.023	0.023	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.023	22.168	0.016	0.016	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	20.126	0.031	0.031	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	23.003	0.016	0.016	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	25.499	0.011	0.011	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.026	17.750	0.004	0.004	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.014	-0.011	18.814	0.055	0.055	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.016	0.021	22.180	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.709	0.054	0.054	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	24.639	0.400	0.400	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.007	-0.008	22.760	0.009	0.009	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	24.301	0.020	0.020	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.798	0.896	27.116	-0.346	-0.346	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.668	0.82	19.563	-0.676	-0.676	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.022	22.418	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.04	0.011	21.903	0.055	0.055	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.082	0.023	18.342	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.938	0.957	20.342	-0.469	-0.469	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.009	0.001	23.346	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.038	0.016	21.565	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	20.027	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	23.786	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	283	HIS	0	-0.001	0.02	25.840	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.003	27.709	0.010	0.010	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.017	22.231	0.004	0.004	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.054	-0.051	21.021	0.026	0.026	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.005	26.334	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.849	-0.905	27.440	0.361	0.361	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	21.899	0.015	0.015	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	22.579	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.924	0.95	16.276	-0.614	-0.614	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	18.163	-0.024	-0.024	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.041	0.024	15.730	0.078	0.078	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.027	0	11.476	-0.064	-0.064	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.009	0.003	14.139	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.031	-0.021	7.948	0.035	0.035	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.925	0.958	10.693	-0.284	-0.284	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.915	-0.948	6.871	-0.356	-0.356	0.000	0.000	0.000	0.000

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