FMO DATABASE

FMODB ID: 3LRLL

Calculation Name: 1H00-A-Docking597-pose 7, 67979:actives:Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)Cl

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	-4145354.427962
FMO2-HF: Nuclear repulsion	4032642.173533
FMO2-HF: Total energy	-112712.254429
FMO2-MP2: Total energy	-113043.078385

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.
-53.639	-24.654	35.290	-14.846	-49.436	0.019

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.
-53.639	-24.654	35.29	-14.846	-49.436	-0.019

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 : -0.02 / q_NPA : 0.011

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	0.006	0.008	2.247	-2.998	-1.167	3.535	-0.974	-4.393	0.004
12	A	11	GLY	0	0.01	0.001	2.225	-2.290	-0.710	0.947	-0.960	-1.568	0.003
13	A	12	GLU	-1	-0.854	-0.932	2.287	1.590	2.858	0.750	-0.350	-1.668	0.004
14	A	13	GLY	0	0.073	0.027	2.647	-4.192	-1.652	4.760	-2.644	-4.655	0.003
15	A	14	THR	0	-0.036	-0.033	2.665	-2.132	-1.683	2.016	1.255	-3.720	0.000
16	A	15	TYR	0	-0.008	-0.008	4.140	-0.952	-0.633	0.006	-0.052	-0.273	0.000
19	A	18	VAL	0	0.014	-0.008	3.562	-2.541	-0.514	0.113	-0.443	-1.697	0.003
32	A	31	ALA	0	0.008	0.007	2.473	-1.516	-0.504	1.187	-0.669	-1.530	0.003
33	A	32	LEU	0	-0.044	-0.022	4.272	-0.511	-0.321	0.000	-0.026	-0.164	0.000
34	A	33	LYS	1	0.855	0.933	4.022	-4.359	-3.898	0.001	-0.032	-0.430	0.000
59	A	64	VAL	0	-0.037	-0.015	2.297	-0.999	-0.289	0.781	-0.285	-1.206	-0.001
60	A	65	LYS	1	0.96	0.982	5.295	-0.143	-0.059	-0.001	-0.001	-0.082	0.000
75	A	80	PHE	0	0.042	0.008	2.650	-3.536	-2.398	3.752	-0.996	-3.895	-0.012
76	A	81	GLU	-1	-0.756	-0.851	4.590	-0.105	0.083	-0.001	-0.014	-0.173	0.000
77	A	82	PHE	0	-0.006	-0.017	3.531	0.223	1.022	0.021	-0.144	-0.676	0.000
78	A	83	LEU	0	-0.006	-0.008	2.761	-0.494	0.242	0.061	-0.158	-0.640	0.000
79	A	84	HIS	0	0.018	-0.003	3.582	-2.147	-1.536	0.019	-0.215	-0.415	-0.001
81	A	86	ASP	-1	-0.729	-0.856	2.533	-8.761	-6.383	1.376	-1.341	-2.413	-0.016
82	A	87	LEU	0	0.043	0.001	4.700	0.617	0.676	-0.001	-0.010	-0.048	0.000
84	A	89	LYS	1	0.862	0.912	3.670	0.719	1.206	0.002	-0.106	-0.384	0.001
120	A	125	HIS	0	-0.068	-0.042	5.345	-0.399	-0.322	-0.001	-0.002	-0.074	0.000
122	A	127	ASP	-1	-0.848	-0.906	5.067	3.867	3.999	0.000	-0.011	-0.121	0.000
123	A	128	LEU	0	0.022	0.027	5.582	0.973	1.099	-0.001	-0.003	-0.121	0.000
124	A	129	LYS	1	0.87	0.914	2.543	-6.714	-6.697	3.427	-0.744	-2.700	0.008
126	A	131	GLN	0	0.036	0.002	3.761	-2.452	-0.745	0.079	-0.416	-1.371	0.003
127	A	132	ASN	0	-0.074	-0.034	2.701	-4.040	-2.749	3.686	-1.445	-3.533	-0.001
128	A	133	LEU	0	0.003	0.021	4.662	-1.072	-0.739	0.004	-0.055	-0.282	0.000
129	A	134	LEU	0	-0.004	-0.011	2.351	-3.819	-2.424	5.549	-1.106	-5.838	-0.001
139	A	144	ALA	0	0.021	0.02	2.267	-1.260	-1.159	2.642	-0.618	-2.125	0.001
140	A	145	ASP	-1	-0.813	-0.91	2.649	3.259	6.031	0.511	-1.126	-2.158	-0.009
141	A	146	PHE	0	0.008	-0.004	4.182	0.687	0.835	0.001	-0.025	-0.125	0.000
149	A	162	GLU	-1	-0.967	-0.982	3.151	-7.363	-5.344	0.069	-1.130	-0.958	-0.011
1	A	0	ACE	0	0.084	0.031	17.330	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.002	-0.002	12.101	0.023	0.023	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.842	-0.896	16.130	0.132	0.132	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.017	-0.017	16.597	-0.046	-0.046	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0	-0.002	11.803	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.042	-0.017	13.616	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.916	0.957	10.944	-0.409	-0.409	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.035	-0.014	9.727	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.884	-0.947	8.095	-0.996	-0.996	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.841	0.926	6.386	0.105	0.105	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.008	0.002	7.285	-0.416	-0.416	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.006	0.016	6.685	1.038	1.038	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.023	-0.021	6.442	-0.690	-0.690	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.992	1.035	5.462	1.154	1.154	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.033	-0.038	6.235	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.988	1	9.213	0.172	0.172	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.041	0.02	11.950	0.033	0.033	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.815	0.887	14.186	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.019	17.541	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.038	0.008	15.428	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.01	0	16.143	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.957	-0.976	11.173	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.052	-0.018	7.696	0.033	0.033	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.011	-0.003	6.902	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.936	0.976	6.280	-1.168	-1.168	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.019	0.011	7.435	0.245	0.245	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.032	-0.014	10.808	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	20.407	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.03	-0.015	15.380	0.053	0.053	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.016	17.190	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.105	0.034	18.185	0.015	0.015	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.005	-0.017	18.936	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.003	0.007	14.686	0.006	0.006	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.066	0.036	14.706	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.933	0.977	15.637	-0.290	-0.290	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.87	-0.93	14.262	0.358	0.358	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.013	-0.007	9.396	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.033	-0.032	11.931	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.026	-0.002	14.458	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.028	-0.009	8.767	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.858	0.956	10.596	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.899	-0.957	11.612	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.078	-0.023	10.535	0.013	0.013	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.058	-0.033	10.911	-0.101	-0.101	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	11.253	0.023	0.023	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.014	0.01	11.060	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.049	-0.04	11.190	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.017	-0.006	7.636	0.097	0.097	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.027	-0.009	5.607	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.031	-0.026	6.790	0.139	0.139	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.831	-0.937	8.992	0.070	0.070	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.04	-0.007	9.241	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.002	-0.001	11.303	0.001	0.001	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.023	0.003	13.420	0.077	0.077	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.021	15.829	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.947	-0.968	17.993	0.260	0.260	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.074	-0.022	19.776	0.012	0.012	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.926	1.023	14.402	-0.526	-0.526	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.022	0.005	10.890	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.012	-0.019	9.747	0.172	0.172	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.002	0.011	5.589	-0.093	-0.093	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.013	0.009	6.101	0.171	0.171	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.013	0.022	5.165	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.888	0.958	6.281	0.470	0.470	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.04	0.028	7.682	0.270	0.270	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.022	-0.011	10.155	0.188	0.188	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.889	-0.944	10.229	-0.444	-0.444	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	-0.019	11.840	0.076	0.076	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.039	-0.024	13.597	0.066	0.066	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.031	15.762	0.074	0.074	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.004	-0.009	17.404	0.048	0.048	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.027	-0.025	19.540	0.031	0.031	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.048	-0.017	18.762	0.030	0.030	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.003	-0.003	13.602	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.043	0.017	18.096	0.044	0.044	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.091	0.039	20.403	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.038	0.008	22.061	0.008	0.008	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.005	0.01	15.606	0.008	0.008	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.009	17.525	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.851	0.93	18.451	0.084	0.084	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	18.364	0.011	0.011	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.007	-0.026	12.997	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.007	0.007	15.814	0.051	0.051	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.041	0.018	17.875	0.042	0.042	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	15.033	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.016	0.008	11.528	0.031	0.031	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.009	0.01	14.535	0.072	0.072	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.021	-0.007	16.936	0.010	0.010	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	13.012	0.001	0.001	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.011	-0.013	12.621	0.026	0.026	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.007	14.930	0.006	0.006	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.002	0.01	13.737	0.003	0.003	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.024	0.03	11.118	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	14.660	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.123	-0.051	17.672	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.053	-0.031	16.432	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	18.074	-0.161	-0.161	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.01	0.02	12.110	0.041	0.041	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.031	-0.024	13.908	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.866	0.896	9.291	-0.583	-0.583	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.037	0.022	6.782	0.315	0.315	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.026	0.015	5.825	0.681	0.681	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.003	-0.007	7.944	-0.338	-0.338	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.042	0	10.089	0.041	0.041	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.914	-0.941	13.311	-0.394	-0.394	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.016	0.003	14.134	0.075	0.075	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.103	-0.036	12.046	0.081	0.081	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.008	0.006	9.646	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.794	0.885	7.410	0.598	0.598	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.001	0.008	7.515	0.044	0.044	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.087	0.052	7.286	-0.217	-0.217	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.017	-0.023	4.917	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.008	0.012	8.456	0.050	0.050	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.795	0.91	10.085	-0.611	-0.611	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.012	0.008	11.572	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.018	0.008	13.046	0.099	0.099	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.016	-0.024	7.009	0.095	0.095	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.004	0	7.232	0.267	0.267	0.000	0.000	0.000	0.000
151	A	164	VAL	0	-0.002	0.007	5.534	-0.201	-0.201	0.000	0.000	0.000	0.000
152	A	165	THR	0	0.008	0	5.651	0.061	0.061	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.039	0.007	7.952	0.279	0.279	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.048	-0.015	10.698	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.031	-0.046	8.814	0.018	0.018	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.909	0.98	9.964	-0.796	-0.796	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.037	0.022	13.219	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	16.512	0.004	0.004	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.725	-0.855	18.870	0.405	0.405	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.06	-0.029	13.924	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.03	-0.014	15.276	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.029	-0.007	18.318	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.063	20.336	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.087	-0.039	20.841	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	19.963	-0.248	-0.248	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	19.988	0.027	0.027	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.062	0.043	14.220	0.006	0.006	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.013	19.298	0.014	0.014	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.053	0.009	16.986	0.055	0.055	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.036	0.029	17.039	0.032	0.032	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.014	-0.008	13.546	0.000	0.000	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.706	-0.834	12.184	0.933	0.933	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.041	-0.008	13.876	0.012	0.012	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.047	0.029	15.012	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.03	-0.028	11.030	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.008	-0.005	13.180	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.036	0.023	14.237	-0.086	-0.086	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.036	-0.025	14.239	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.008	-0.001	10.002	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.008	14.203	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.043	0.008	17.578	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.84	-0.887	13.330	0.271	0.271	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.048	-0.025	14.453	-0.105	-0.105	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.05	-0.018	16.808	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.04	-0.018	20.427	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.829	0.938	17.536	0.152	0.152	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.94	0.962	17.963	0.029	0.029	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.033	14.389	0.024	0.024	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.013	0.008	16.179	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	16.398	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	14.474	0.062	0.062	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.002	0.001	15.145	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.927	-0.963	14.013	0.127	0.127	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.004	15.373	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.858	-0.948	15.211	0.473	0.473	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.009	0.007	17.187	0.008	0.008	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.802	-0.889	18.583	0.139	0.139	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.017	-0.003	14.632	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	17.674	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	20.423	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.85	0.926	18.384	-0.152	-0.152	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.004	0.009	17.530	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.012	-0.019	21.627	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.876	0.964	22.693	-0.140	-0.140	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	23.475	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.390	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.034	26.375	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	27.525	0.016	0.016	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	25.840	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	28.940	0.119	0.119	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.866	31.767	0.156	0.156	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.049	-0.002	33.978	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	29.266	0.001	0.001	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.013	-0.031	22.798	0.016	0.016	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.021	0.014	29.903	0.003	0.003	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	30.499	0.011	0.011	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.006	0.007	26.682	0.011	0.011	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.087	-0.083	28.720	0.005	0.005	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.042	30.824	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	24.824	0.016	0.016	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.033	-0.021	24.521	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	22.578	0.267	0.267	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	25.162	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.93	0.965	26.816	-0.196	-0.196	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	29.836	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	31.740	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.007	0.015	25.091	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.004	0.006	28.436	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	30.213	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	26.750	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	31.276	0.006	0.006	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.924	0.963	26.971	-0.131	-0.131	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	27.693	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.668	0.062	0.062	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.004	24.432	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.037	-0.003	28.267	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.947	0.969	29.128	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.017	23.607	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	22.546	0.002	0.002	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	25.447	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.022	-0.034	25.661	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	23.996	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.805	-0.909	27.185	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	29.255	0.050	0.050	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.913	29.577	0.021	0.021	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.016	25.977	0.014	0.014	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.791	0.872	25.393	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.039	26.916	0.023	0.023	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.023	22.719	0.019	0.019	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	20.271	0.028	0.028	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	22.924	0.029	0.029	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	25.253	0.011	0.011	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.027	17.994	0.006	0.006	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.014	-0.011	18.685	0.046	0.046	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.016	0.021	21.859	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.097	0.038	0.038	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	23.839	0.218	0.218	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.007	-0.008	21.766	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	23.394	0.004	0.004	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.799	0.897	26.400	-0.171	-0.171	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.668	0.82	18.777	-0.374	-0.374	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.022	22.512	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.04	0.011	21.967	0.026	0.026	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.081	0.023	18.756	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.938	0.957	20.778	-0.122	-0.122	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.009	0.001	23.202	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.038	0.016	22.160	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	20.085	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	23.984	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	283	HIS	0	0	0.021	26.514	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.002	28.421	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.016	22.886	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.055	-0.051	21.870	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.005	26.749	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.85	-0.905	28.541	-0.067	-0.067	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	22.533	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	23.705	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.924	0.95	16.379	0.306	0.306	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	19.834	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.042	0.024	17.848	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.028	-0.001	13.658	0.033	0.033	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.01	0.004	16.531	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.033	-0.022	10.723	-0.048	-0.048	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.927	0.959	12.996	0.677	0.677	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.915	-0.949	9.903	-1.178	-1.178	0.000	0.000	0.000	0.000

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