FMO DATABASE

FMODB ID: 3LLML

Calculation Name: 1H00-A-Docking597-pose 1, 307125:actives:Cc1c([nH]c(c1c2ccnc(n2)Nc3cccc(c3)N(=O)=O)C)C#N

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	-4149230.97074
FMO2-HF: Nuclear repulsion	4037040.886365
FMO2-HF: Total energy	-112190.084375
FMO2-MP2: Total energy	-112521.603

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.
-83.883	-49.369	41.434	-20.632	-55.315	-0.007

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.
-83.883	-49.369	41.434	-20.632	-55.315	0.007

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 : 0.007 / q_NPA : 0.009

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	0.009	0.008	2.297	-2.862	-1.383	4.323	-1.077	-4.725	0.002
12	A	11	GLY	0	-0.007	-0.014	1.705	-4.603	-4.837	8.646	-5.214	-3.198	0.005
13	A	12	GLU	-1	-0.85	-0.927	2.383	2.841	0.613	4.004	2.202	-3.979	0.013
14	A	13	GLY	0	0.056	0.018	2.438	-5.072	-2.032	2.583	-1.864	-3.760	0.004
15	A	14	THR	0	-0.039	-0.023	2.631	-2.677	0.583	1.421	-0.341	-4.340	0.015
16	A	15	TYR	0	-0.004	-0.007	4.217	-1.611	-1.206	0.008	-0.089	-0.323	0.000
19	A	18	VAL	0	0.016	-0.007	2.885	-2.710	-0.265	0.272	-0.593	-2.123	0.004
32	A	31	ALA	0	-0.006	-0.002	2.399	-1.008	-0.807	1.816	-0.649	-1.368	0.000
33	A	32	LEU	0	-0.04	-0.019	4.194	0.941	1.112	0.000	-0.019	-0.151	0.000
34	A	33	LYS	1	0.855	0.934	3.699	-8.235	-7.703	0.001	-0.049	-0.483	0.000
59	A	64	VAL	0	-0.037	-0.015	3.268	-1.497	-0.591	0.061	-0.264	-0.703	0.001
60	A	65	LYS	1	0.958	0.981	5.673	1.067	1.104	-0.001	-0.001	-0.036	0.000
75	A	80	PHE	0	0.046	0.012	3.158	0.313	2.515	1.792	-0.714	-3.280	-0.002
76	A	81	GLU	-1	-0.755	-0.852	5.131	-2.549	-2.391	-0.001	-0.009	-0.149	0.000
77	A	82	PHE	0	-0.016	-0.023	3.593	-3.357	-2.795	0.009	-0.127	-0.444	0.000
78	A	83	LEU	0	-0.006	-0.008	3.218	1.418	1.900	0.008	-0.067	-0.423	0.000
79	A	84	HIS	0	0.017	-0.003	4.190	-2.582	-2.280	0.001	-0.038	-0.264	0.000
81	A	86	ASP	-1	-0.728	-0.855	2.512	-11.384	-9.162	1.610	-1.411	-2.420	-0.018
82	A	87	LEU	0	0.043	0.002	4.494	0.892	1.001	0.000	-0.021	-0.088	0.000
84	A	89	LYS	1	0.859	0.909	3.732	3.432	4.015	0.002	-0.146	-0.440	0.001
122	A	127	ASP	-1	-0.846	-0.905	5.196	9.947	9.997	-0.001	-0.005	-0.044	0.000
124	A	129	LYS	1	0.871	0.917	2.532	-22.450	-20.642	2.653	-1.401	-3.060	0.018
126	A	131	GLN	0	0.033	0	3.787	-2.121	-0.569	0.059	-0.392	-1.220	0.003
127	A	132	ASN	0	-0.076	-0.031	2.959	-5.974	-3.687	0.348	-0.687	-1.948	-0.001
128	A	133	LEU	0	0.003	0.023	3.783	0.287	0.572	0.002	0.039	-0.325	0.000
129	A	134	LEU	0	-0.009	-0.013	2.193	-4.611	-3.079	4.134	-0.944	-4.721	-0.001
139	A	144	ALA	0	0.016	0.02	2.537	-0.731	-0.213	3.300	-1.014	-2.804	0.009
140	A	145	ASP	-1	-0.803	-0.905	2.382	4.257	7.877	3.430	-2.321	-4.730	-0.003
141	A	146	PHE	0	0.006	-0.004	3.970	-2.071	-1.840	0.027	-0.041	-0.217	0.001
143	A	148	LEU	0	-0.017	-0.023	4.423	-0.848	-0.685	0.000	-0.015	-0.147	0.000
149	A	162	GLU	-1	-0.94	-0.975	2.611	-19.473	-13.639	0.927	-3.360	-3.402	-0.044
1	A	0	ACE	0	0.083	0.031	18.259	0.019	0.019	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.002	-0.002	12.917	-0.100	-0.100	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.842	-0.896	16.151	-0.161	-0.161	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.016	-0.016	16.842	-0.113	-0.113	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0	-0.002	11.744	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.041	-0.017	13.542	0.049	0.049	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.916	0.957	10.758	0.225	0.225	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.034	-0.014	9.771	0.127	0.127	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.883	-0.946	8.055	-3.184	-3.184	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.84	0.926	5.558	1.519	1.519	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.01	0.001	7.177	-0.508	-0.508	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.006	0.015	6.515	0.798	0.798	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.024	-0.022	5.918	-0.801	-0.801	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.986	1.032	5.330	2.980	2.980	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.03	-0.037	6.201	0.672	0.672	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.988	1	9.198	1.216	1.216	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.042	0.02	12.055	0.233	0.233	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.814	0.887	14.256	0.472	0.472	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.019	17.587	0.029	0.029	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.039	0.008	15.279	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.01	0	16.369	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.957	-0.976	11.045	-1.175	-1.175	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.052	-0.018	7.891	0.028	0.028	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.013	-0.002	6.867	-0.174	-0.174	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.936	0.975	7.447	-0.813	-0.813	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.021	0.012	7.815	0.257	0.257	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.032	-0.014	10.962	-0.469	-0.469	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	20.986	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.03	-0.015	15.644	0.112	0.112	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.016	17.203	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.105	0.034	18.140	0.100	0.100	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.005	-0.017	18.400	0.011	0.011	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.003	0.007	14.438	0.087	0.087	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.065	0.035	14.289	0.171	0.171	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.933	0.977	15.325	-1.145	-1.145	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.87	-0.931	13.682	1.825	1.825	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.014	-0.007	8.985	0.157	0.157	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.034	-0.032	11.350	0.029	0.029	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.026	-0.002	13.994	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.026	-0.008	8.172	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.858	0.956	10.202	-0.690	-0.690	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.899	-0.958	11.348	0.699	0.699	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.077	-0.023	10.071	-0.200	-0.200	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.058	-0.033	10.706	0.213	0.213	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	11.555	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.014	0.01	11.551	0.024	0.024	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.05	-0.041	11.710	-0.221	-0.221	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.017	-0.006	7.449	0.252	0.252	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.024	-0.007	6.102	-0.411	-0.411	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.035	-0.028	7.155	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.832	-0.938	9.577	0.453	0.453	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.038	-0.006	9.877	0.267	0.267	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.002	-0.002	11.784	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.023	0.004	14.266	0.141	0.141	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.02	16.523	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.947	-0.968	18.946	0.309	0.309	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.074	-0.022	20.454	0.029	0.029	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.926	1.023	15.058	-1.010	-1.010	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.023	0.005	11.408	-0.045	-0.045	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.013	-0.02	10.827	0.119	0.119	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.003	0.013	6.216	0.056	0.056	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.013	0.008	7.317	-0.437	-0.437	0.000	0.000	0.000	0.000
80	A	85	GLN	0	0.013	0.022	5.122	0.213	0.213	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.889	0.958	6.252	1.908	1.908	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.04	0.028	7.693	0.448	0.448	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.021	-0.011	10.081	0.369	0.369	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.89	-0.944	10.288	-1.507	-1.507	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	-0.019	11.847	0.164	0.164	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.039	-0.024	13.615	0.148	0.148	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.031	15.753	0.164	0.164	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.004	-0.009	17.386	0.112	0.112	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.027	-0.025	19.486	0.074	0.074	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.047	-0.017	18.673	0.072	0.072	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.003	-0.003	13.459	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.044	0.017	17.959	0.097	0.097	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.091	0.039	20.215	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.039	0.008	21.842	0.024	0.024	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.004	0.01	15.423	0.029	0.029	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.009	17.300	0.007	0.007	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.85	0.93	18.376	0.132	0.132	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	18.342	0.052	0.052	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.006	-0.027	12.940	0.008	0.008	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.007	0.007	15.673	0.145	0.145	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.041	0.018	17.376	0.145	0.145	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	15.281	0.067	0.067	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.016	0.008	10.810	0.176	0.176	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.009	0.01	14.076	0.271	0.271	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.021	-0.007	16.994	0.090	0.090	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	12.985	0.060	0.060	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.011	-0.012	12.064	0.208	0.208	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.007	14.839	0.038	0.038	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.002	0.01	13.434	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.025	0.03	10.859	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	14.351	-0.189	-0.189	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.123	-0.052	17.392	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.054	-0.031	16.006	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	17.607	-0.915	-0.915	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.01	0.02	11.648	0.100	0.100	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.031	-0.025	13.975	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.068	-0.043	5.335	-0.334	-0.334	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.866	0.895	10.089	-2.105	-2.105	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.02	0.026	6.601	1.275	1.275	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.032	0.021	7.307	-0.127	-0.127	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.029	0.017	5.747	1.259	1.259	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.002	-0.007	8.248	-0.580	-0.580	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.041	-0.001	10.761	0.127	0.127	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.913	-0.941	13.950	-0.988	-0.988	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.017	0.003	14.649	0.187	0.187	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.103	-0.036	12.606	0.205	0.205	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.009	0.005	9.559	-0.356	-0.356	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.794	0.885	8.019	1.381	1.381	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.002	0.006	7.145	-0.320	-0.320	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.085	0.05	6.943	-0.310	-0.310	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.009	0.012	8.892	-0.310	-0.310	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.794	0.909	10.812	-2.359	-2.359	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.012	0.008	11.036	-0.400	-0.400	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.018	0.008	13.046	0.138	0.138	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.014	-0.023	7.077	0.159	0.159	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.002	0.001	6.916	0.848	0.848	0.000	0.000	0.000	0.000
151	A	164	VAL	0	0.001	0.009	5.247	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	165	THR	0	0.008	0	5.301	-0.780	-0.780	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.04	0.008	7.556	0.661	0.661	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.049	-0.015	10.350	-0.152	-0.152	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.03	-0.046	8.589	-0.144	-0.144	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.912	0.981	9.739	-2.518	-2.518	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.037	0.021	13.020	-0.244	-0.244	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	16.517	0.040	0.040	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.725	-0.855	19.151	1.189	1.189	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.059	-0.028	14.122	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.029	-0.014	14.982	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.029	-0.007	18.078	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.063	20.134	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.087	-0.039	20.975	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	20.015	-0.821	-0.821	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	20.470	0.084	0.084	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.062	0.043	14.824	0.016	0.016	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.012	20.258	0.067	0.067	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.054	0.009	17.395	0.117	0.117	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.035	0.029	17.597	0.061	0.061	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.014	-0.008	14.584	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.705	-0.833	12.961	2.684	2.684	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.041	-0.009	14.763	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.047	0.029	15.239	-0.170	-0.170	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.029	-0.027	11.842	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.008	-0.005	13.207	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.036	0.023	15.062	-0.216	-0.216	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.036	-0.025	14.405	-0.156	-0.156	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.008	-0.001	10.858	-0.161	-0.161	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.008	14.735	-0.237	-0.237	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.043	0.008	18.003	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.84	-0.888	13.096	0.143	0.143	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.048	-0.025	14.272	-0.225	-0.225	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.049	-0.017	16.645	-0.095	-0.095	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.04	-0.018	20.287	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.829	0.938	17.450	0.425	0.425	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.939	0.962	17.466	0.159	0.159	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.033	13.970	0.063	0.063	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.013	0.008	15.916	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	16.121	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	14.118	0.171	0.171	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.001	0.001	14.779	-0.120	-0.120	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.928	-0.963	13.605	0.463	0.463	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.003	14.763	0.005	0.005	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.86	-0.949	14.884	1.499	1.499	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.009	0.007	16.829	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.802	-0.889	18.177	0.392	0.392	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.017	-0.003	14.280	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	17.318	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	20.102	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.849	0.926	18.011	-0.409	-0.409	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.004	0.009	17.262	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.011	-0.019	21.335	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.875	0.964	22.314	-0.396	-0.396	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	23.173	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.187	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.034	26.131	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	27.266	0.044	0.044	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	25.605	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	28.705	0.373	0.373	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.867	31.584	0.501	0.501	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.049	-0.002	33.830	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	29.406	0.006	0.006	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.012	-0.031	22.675	0.045	0.045	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.021	0.014	30.037	0.008	0.008	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	30.763	0.037	0.037	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.007	0.007	26.485	0.031	0.031	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.087	-0.083	28.514	0.014	0.014	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.042	30.638	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	24.958	0.049	0.049	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.032	-0.02	24.331	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	22.341	0.842	0.842	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	24.913	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.93	0.965	26.526	-0.614	-0.614	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	29.543	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	31.397	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.008	0.015	24.797	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.003	0.006	28.086	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	29.888	-0.302	-0.302	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	26.406	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	30.958	0.020	0.020	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.923	0.963	26.936	-0.379	-0.379	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	27.381	-0.057	-0.057	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.440	0.186	0.186	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.004	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.037	-0.003	28.190	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.946	0.968	28.867	-0.119	-0.119	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.017	23.393	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	22.645	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	25.337	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.022	-0.034	25.522	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	24.092	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.805	-0.909	27.000	0.025	0.025	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	29.311	0.168	0.168	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.914	29.431	0.125	0.125	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.016	26.141	0.040	0.040	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.792	0.872	25.918	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.038	27.576	0.061	0.061	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.023	22.541	0.055	0.055	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	20.700	0.073	0.073	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	23.594	0.072	0.072	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	25.882	0.036	0.036	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.026	18.276	0.031	0.031	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.014	-0.011	18.988	0.110	0.110	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.016	0.021	22.334	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.129	0.102	0.102	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	24.144	0.697	0.697	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.006	-0.008	22.593	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	24.221	0.035	0.035	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.798	0.896	27.323	-0.543	-0.543	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.668	0.82	19.638	-1.077	-1.077	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.022	22.760	0.013	0.013	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.04	0.011	22.017	0.078	0.078	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.082	0.023	18.263	-0.059	-0.059	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.938	0.957	20.286	-0.666	-0.666	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.009	0.001	23.090	-0.062	-0.062	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.038	0.016	21.658	-0.054	-0.054	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	19.974	-0.058	-0.058	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	23.664	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	283	HIS	0	-0.001	0.02	26.053	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.003	27.836	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.016	22.779	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.054	-0.051	21.260	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.005	26.452	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.849	-0.904	28.487	-0.085	-0.085	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	22.433	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	23.666	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.924	0.95	16.919	0.593	0.593	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	19.858	-0.043	-0.043	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.041	0.024	17.954	-0.048	-0.048	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.028	-0.001	13.785	0.067	0.067	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.01	0.004	16.437	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.033	-0.022	10.805	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.928	0.959	12.989	1.483	1.483	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.916	-0.949	9.994	-2.659	-2.659	0.000	0.000	0.000	0.000

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