FMO DATABASE

FMODB ID: 6VLRZ

Calculation Name: 1H00-A-Docking597-pose 5, C62149466:decoys:c1cc(cc(c1)C(=O)N)CNC(=O)C(=O)Nc2ccc(c(c2)C#N)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: 2026-10-14

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	-4153496.576608
FMO2-HF: Nuclear repulsion	4040881.457243
FMO2-HF: Total energy	-112615.119366
FMO2-MP2: Total energy	-112946.588477

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.
-79.243	-44.191	40.176	-22.487	-52.743	-0.038

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.
-79.243	-44.191	40.176	-22.487	-52.743	0.038

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 : 0.038 / q_NPA : 0.018

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	0.006	2.592	-3.235	-0.760	1.973	-1.206	-3.243	0.017
12	A	11	GLY	0	0.036	0.013	3.163	1.610	2.779	0.115	-0.363	-0.921	0.002
13	A	12	GLU	-1	-0.851	-0.93	3.389	-1.965	-0.405	0.098	-0.416	-1.242	0.003
14	A	13	GLY	0	0.054	0.023	2.700	-5.349	-3.296	1.930	-1.593	-2.389	0.004
15	A	14	THR	0	-0.04	-0.034	3.658	-0.762	-0.381	0.087	0.609	-1.076	0.002
16	A	15	TYR	0	-0.008	-0.008	5.087	0.407	0.588	-0.001	-0.005	-0.176	0.000
19	A	18	VAL	0	-0.01	-0.018	1.926	-3.581	-2.381	4.435	-1.450	-4.185	0.013
20	A	19	TYR	0	-0.019	-0.018	4.906	1.532	1.696	-0.001	-0.003	-0.160	0.000
32	A	31	ALA	0	-0.004	0.004	2.512	-0.857	0.736	1.938	-1.100	-2.430	0.008
33	A	32	LEU	0	-0.041	-0.02	4.673	-0.979	-0.704	0.000	-0.033	-0.242	0.000
34	A	33	LYS	1	0.849	0.929	2.601	5.242	6.345	0.212	-0.189	-1.127	0.001
59	A	64	VAL	0	-0.038	-0.016	2.246	-1.069	-0.522	1.403	-0.467	-1.483	0.001
75	A	80	PHE	0	0.034	0.006	2.216	-3.490	-1.783	2.970	-1.322	-3.356	-0.007
76	A	81	GLU	-1	-0.751	-0.848	4.101	-3.027	-2.700	-0.001	-0.036	-0.290	0.000
77	A	82	PHE	0	-0.009	-0.023	2.608	-7.782	-4.532	0.620	-1.453	-2.417	-0.011
78	A	83	LEU	0	-0.005	-0.006	2.145	2.098	3.422	1.070	-0.831	-1.564	0.004
79	A	84	HIS	0	0.024	-0.002	2.198	-8.093	-7.156	2.338	-1.507	-1.768	-0.021
80	A	85	GLN	0	0.018	0.025	4.766	1.343	1.461	-0.001	-0.001	-0.116	0.000
81	A	86	ASP	-1	-0.718	-0.84	4.472	9.867	10.332	0.000	-0.030	-0.435	0.000
83	A	88	LYS	1	0.884	0.954	4.686	-5.935	-5.644	0.001	-0.036	-0.256	0.000
84	A	89	LYS	1	0.825	0.887	1.961	-24.071	-27.097	9.256	-2.659	-3.571	0.039
124	A	129	LYS	1	0.877	0.919	2.823	5.718	6.614	0.117	-0.177	-0.836	0.001
126	A	131	GLN	0	0.025	-0.005	2.727	-4.194	-0.632	4.083	-1.596	-6.048	0.016
127	A	132	ASN	0	-0.078	-0.029	2.963	-1.683	0.423	0.232	-0.625	-1.713	0.003
128	A	133	LEU	0	-0.003	0.019	4.367	-1.092	-0.868	0.001	-0.041	-0.184	0.000
129	A	134	LEU	0	0.002	-0.003	2.761	-1.569	-0.448	4.409	-1.108	-4.421	0.007
139	A	144	ALA	0	0.027	0.025	3.278	-2.061	-0.992	0.250	-0.370	-0.950	0.004
140	A	145	ASP	-1	-0.815	-0.911	2.845	-11.111	-7.528	0.953	-1.785	-2.751	-0.016
141	A	146	PHE	0	0.011	-0.003	4.626	0.554	0.670	-0.001	-0.011	-0.105	0.000
149	A	162	GLU	-1	-0.945	-0.975	2.535	-14.533	-10.252	1.690	-2.683	-3.288	-0.032
1	A	0	ACE	0	0.085	0.031	17.810	-0.003	-0.003	0.000	0.000	0.000	0.000
2	A	1	MET	0	-0.003	-0.002	12.693	-0.059	-0.059	0.000	0.000	0.000	0.000
3	A	2	GLU	-1	-0.842	-0.897	16.644	-0.488	-0.488	0.000	0.000	0.000	0.000
4	A	3	ASN	0	-0.017	-0.017	16.578	0.098	0.098	0.000	0.000	0.000	0.000
5	A	4	PHE	0	-0.001	-0.002	11.508	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.041	-0.017	13.912	0.194	0.194	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.915	0.956	11.740	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.035	-0.014	10.039	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.882	-0.946	8.289	2.615	2.615	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.837	0.924	7.117	-3.468	-3.468	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.006	0.004	7.615	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.004	0.017	5.908	0.147	0.147	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.998	1.038	6.011	-0.971	-0.971	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.034	-0.038	6.893	0.309	0.309	0.000	0.000	0.000	0.000
23	A	22	ARG	1	0.988	1	9.077	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	23	ASN	0	0.041	0.019	11.792	0.248	0.248	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.815	0.887	13.928	0.353	0.353	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.019	17.327	0.067	0.067	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.038	0.008	14.640	0.060	0.060	0.000	0.000	0.000	0.000
28	A	27	GLY	0	-0.009	0	15.510	0.029	0.029	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.957	-0.976	10.199	-1.930	-1.930	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.051	-0.017	6.860	0.187	0.187	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.01	-0.004	6.103	-0.505	-0.505	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.937	0.977	5.693	0.469	0.469	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.018	0.011	6.824	0.089	0.089	0.000	0.000	0.000	0.000
37	A	36	NME	0	-0.031	-0.014	9.582	0.275	0.275	0.000	0.000	0.000	0.000
38	A	43	ACE	0	0.03	-0.067	19.749	0.021	0.021	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.03	-0.016	15.229	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	45	PRO	0	-0.01	0.016	16.615	0.046	0.046	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.105	0.035	18.217	-0.082	-0.082	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.005	-0.017	18.803	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.003	0.006	14.624	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.066	0.036	14.929	-0.129	-0.129	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.934	0.977	15.976	0.796	0.796	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.87	-0.931	14.765	-1.173	-1.173	0.000	0.000	0.000	0.000
47	A	52	ILE	0	0.01	-0.009	9.613	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	53	SER	0	-0.031	-0.031	12.257	-0.123	-0.123	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.025	-0.002	14.830	0.023	0.023	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.028	-0.009	9.397	0.023	0.023	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.857	0.955	11.017	1.443	1.443	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.899	-0.957	12.059	-1.270	-1.270	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.077	-0.023	11.565	0.152	0.152	0.000	0.000	0.000	0.000
54	A	59	ASN	0	-0.058	-0.033	11.498	-0.421	-0.421	0.000	0.000	0.000	0.000
55	A	60	HIS	0	0.074	0.027	11.629	0.126	0.126	0.000	0.000	0.000	0.000
56	A	61	PRO	0	0.014	0.01	11.356	-0.216	-0.216	0.000	0.000	0.000	0.000
57	A	62	ASN	0	-0.049	-0.04	11.459	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.018	-0.006	8.261	0.183	0.183	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.961	0.982	5.576	1.849	1.849	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.028	-0.01	5.509	-1.050	-1.050	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.03	-0.026	6.966	0.557	0.557	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.83	-0.936	8.834	-1.170	-1.170	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.04	-0.007	9.656	-0.348	-0.348	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.001	-0.001	11.880	0.232	0.232	0.000	0.000	0.000	0.000
66	A	71	HIS	0	0.023	0.003	13.943	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	72	THR	0	0.056	0.021	16.334	0.055	0.055	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.946	-0.968	18.037	-0.473	-0.473	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.073	-0.022	19.652	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.927	1.023	13.421	0.812	0.812	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.022	0.005	11.123	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.011	-0.019	9.817	0.054	0.054	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.001	0.011	6.050	0.027	0.027	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.013	0.01	6.699	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.04	-0.003	6.272	-0.325	-0.325	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.035	0.025	7.953	-0.844	-0.844	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.024	-0.013	10.953	-0.582	-0.582	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.889	-0.944	8.080	4.643	4.643	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	-0.019	11.558	-0.395	-0.395	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.04	-0.025	13.506	-0.422	-0.422	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.022	0.031	14.608	-0.265	-0.265	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.004	-0.009	16.526	-0.182	-0.182	0.000	0.000	0.000	0.000
92	A	97	THR	0	-0.03	-0.026	19.622	-0.141	-0.141	0.000	0.000	0.000	0.000
93	A	98	GLY	0	-0.047	-0.017	18.897	-0.107	-0.107	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.002	-0.002	14.854	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.043	0.017	19.340	-0.090	-0.090	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.09	0.039	21.726	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.038	0.008	23.149	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.005	0.01	16.223	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.001	0.01	18.667	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.85	0.93	19.511	-0.174	-0.174	0.000	0.000	0.000	0.000
101	A	106	SER	0	0.02	0.014	18.898	-0.085	-0.085	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.008	-0.026	13.174	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.007	0.007	16.663	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.041	0.017	18.397	-0.110	-0.110	0.000	0.000	0.000	0.000
105	A	110	GLN	0	-0.021	-0.03	15.093	-0.214	-0.214	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.016	0.009	11.948	-0.149	-0.149	0.000	0.000	0.000	0.000
107	A	112	LEU	0	0.008	0.01	15.409	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.021	-0.007	17.404	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.004	0.006	13.873	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.012	-0.013	13.302	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.012	-0.007	16.187	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	117	PHE	0	-0.002	0.01	14.433	0.022	0.022	0.000	0.000	0.000	0.000
113	A	118	CYS	0	0.024	0.03	12.368	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.019	-0.034	15.875	0.067	0.067	0.000	0.000	0.000	0.000
115	A	120	SER	0	-0.123	-0.051	18.898	0.043	0.043	0.000	0.000	0.000	0.000
116	A	121	HIS	0	-0.053	-0.031	17.520	0.033	0.033	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.888	0.939	19.087	0.660	0.660	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.01	0.02	13.116	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.03	-0.024	14.924	0.055	0.055	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.068	-0.043	6.520	-0.220	-0.220	0.000	0.000	0.000	0.000
121	A	126	ARG	1	0.867	0.896	10.820	1.008	1.008	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.851	-0.91	6.148	-3.768	-3.768	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.02	0.026	7.355	-0.272	-0.272	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.033	0.022	6.848	0.216	0.216	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.023	0.013	6.560	-0.925	-0.925	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0	-0.008	7.235	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	THR	0	0.042	0	9.415	0.188	0.188	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.915	-0.943	12.576	-0.267	-0.267	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.017	0.003	13.574	0.021	0.021	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.104	-0.037	11.949	0.008	0.008	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.007	0.007	10.479	0.115	0.115	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.793	0.884	7.234	1.935	1.935	0.000	0.000	0.000	0.000
138	A	143	LEU	0	0.001	0.009	8.234	0.503	0.503	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.086	0.052	8.366	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.016	-0.024	5.126	0.114	0.114	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.008	0.012	9.588	0.111	0.111	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.797	0.911	11.358	1.262	1.262	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.011	0.008	11.829	0.156	0.156	0.000	0.000	0.000	0.000
147	A	152	NME	0	0.017	0.008	13.177	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	161	ACE	0	-0.015	-0.024	8.054	0.028	0.028	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.004	0	7.050	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	164	VAL	0	-0.003	0.006	5.621	-0.826	-0.826	0.000	0.000	0.000	0.000
152	A	165	THR	0	0.007	-0.001	5.271	0.843	0.843	0.000	0.000	0.000	0.000
153	A	166	LEU	0	0.039	0.007	7.135	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	167	TRP	0	-0.047	-0.014	9.454	0.211	0.211	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.031	-0.046	7.978	0.145	0.145	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.908	0.98	10.957	1.231	1.231	0.000	0.000	0.000	0.000
157	A	170	ALA	0	0.038	0.022	13.853	0.115	0.115	0.000	0.000	0.000	0.000
158	A	171	PRO	0	0.038	0.017	17.359	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	172	GLU	-1	-0.725	-0.855	20.123	-0.481	-0.481	0.000	0.000	0.000	0.000
160	A	173	ILE	0	-0.06	-0.029	15.175	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.03	-0.014	15.473	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.028	-0.007	18.970	0.035	0.035	0.000	0.000	0.000	0.000
163	A	176	GLY	0	0.104	0.063	21.321	0.034	0.034	0.000	0.000	0.000	0.000
164	A	177	CYS	0	-0.087	-0.039	22.065	0.004	0.004	0.000	0.000	0.000	0.000
165	A	178	LYS	1	0.963	0.972	21.172	0.428	0.428	0.000	0.000	0.000	0.000
166	A	179	TYR	0	-0.053	-0.029	21.591	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	180	TYR	0	0.062	0.043	15.923	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	181	SER	0	0.052	0.013	21.182	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	182	THR	0	0.053	0.009	18.401	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.036	0.029	18.501	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.015	-0.008	15.491	0.045	0.045	0.000	0.000	0.000	0.000
172	A	185	ASP	-1	-0.706	-0.834	13.733	-1.022	-1.022	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.04	-0.008	15.435	0.068	0.068	0.000	0.000	0.000	0.000
174	A	187	TRP	0	0.047	0.029	15.855	0.097	0.097	0.000	0.000	0.000	0.000
175	A	188	SER	0	-0.03	-0.028	12.233	0.051	0.051	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.007	-0.005	13.885	0.134	0.134	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.036	0.023	15.078	0.129	0.129	0.000	0.000	0.000	0.000
178	A	191	CYS	0	-0.037	-0.025	14.584	0.085	0.085	0.000	0.000	0.000	0.000
179	A	192	ILE	0	-0.008	-0.001	10.522	0.146	0.146	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.027	-0.007	14.407	0.173	0.173	0.000	0.000	0.000	0.000
181	A	194	ALA	0	0.042	0.007	17.705	0.078	0.078	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.839	-0.887	11.166	1.235	1.235	0.000	0.000	0.000	0.000
183	A	196	MET	0	-0.047	-0.024	15.346	0.178	0.178	0.000	0.000	0.000	0.000
184	A	197	VAL	0	-0.05	-0.018	17.021	0.040	0.040	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.04	-0.018	18.928	0.033	0.033	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.83	0.939	16.336	-0.931	-0.931	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.94	0.962	15.040	-0.733	-0.733	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.035	0.033	12.068	-0.088	-0.088	0.000	0.000	0.000	0.000
189	A	202	LEU	0	0.013	0.008	14.132	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	203	PHE	0	0.003	-0.019	15.432	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	204	PRO	0	0.005	-0.009	13.023	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.001	0.001	13.903	0.056	0.056	0.000	0.000	0.000	0.000
193	A	206	ASP	-1	-0.927	-0.963	12.624	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	207	SER	0	0.027	0.004	13.905	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.86	-0.949	15.239	-0.737	-0.737	0.000	0.000	0.000	0.000
196	A	209	ILE	0	0.01	0.008	16.875	0.024	0.024	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.802	-0.889	17.403	0.049	0.049	0.000	0.000	0.000	0.000
198	A	211	GLN	0	-0.018	-0.003	13.859	0.051	0.051	0.000	0.000	0.000	0.000
199	A	212	LEU	0	0.017	0.008	17.003	0.041	0.041	0.000	0.000	0.000	0.000
200	A	213	PHE	0	0.014	-0.02	20.128	0.040	0.040	0.000	0.000	0.000	0.000
201	A	214	ARG	1	0.85	0.926	17.172	-0.115	-0.115	0.000	0.000	0.000	0.000
202	A	215	ILE	0	-0.004	0.009	17.445	0.039	0.039	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.012	-0.019	21.153	0.023	0.023	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.876	0.964	21.432	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.019	0.02	22.543	0.041	0.041	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.007	-0.017	22.306	0.011	0.011	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.045	0.034	26.041	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	221	THR	0	-0.044	-0.035	27.370	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	222	PRO	0	-0.037	0.01	26.137	0.008	0.008	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.825	-0.928	29.150	-0.108	-0.108	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.753	-0.866	32.327	-0.204	-0.204	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.049	-0.002	34.667	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	226	VAL	0	-0.021	-0.012	30.087	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	227	TRP	0	-0.013	-0.032	23.636	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	228	PRO	0	0.021	0.014	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.023	0.004	31.710	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	230	VAL	0	-0.007	0.007	27.408	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	231	THR	0	-0.087	-0.083	29.484	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	232	SER	0	-0.083	-0.042	31.733	0.003	0.003	0.000	0.000	0.000	0.000
220	A	233	MET	0	-0.065	-0.019	25.972	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	234	PRO	0	-0.033	-0.021	25.575	0.019	0.019	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.906	-0.953	23.421	-0.393	-0.393	0.000	0.000	0.000	0.000
223	A	236	TYR	0	-0.01	0.002	25.811	0.024	0.024	0.000	0.000	0.000	0.000
224	A	237	LYS	1	0.93	0.965	27.138	0.256	0.256	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.048	0.014	30.041	0.012	0.012	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.063	-0.03	31.517	0.009	0.009	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.007	0.015	25.268	0.014	0.014	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.004	0.006	27.876	0.008	0.008	0.000	0.000	0.000	0.000
229	A	242	LYS	1	0.956	0.989	29.778	0.067	0.067	0.000	0.000	0.000	0.000
230	A	243	TRP	0	0.014	0.006	26.127	0.015	0.015	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.035	0.017	30.621	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	245	ARG	1	0.923	0.963	27.157	0.040	0.040	0.000	0.000	0.000	0.000
233	A	246	GLN	0	-0.04	-0.029	26.421	0.036	0.036	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.878	-0.932	29.098	0.073	0.073	0.000	0.000	0.000	0.000
235	A	248	PHE	0	0.047	-0.004	24.809	0.023	0.023	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.036	-0.003	27.479	0.028	0.028	0.000	0.000	0.000	0.000
237	A	250	LYS	1	0.946	0.969	27.502	-0.190	-0.190	0.000	0.000	0.000	0.000
238	A	251	VAL	0	-0.05	-0.018	22.680	0.032	0.032	0.000	0.000	0.000	0.000
239	A	252	VAL	0	-0.007	-0.009	21.756	0.041	0.041	0.000	0.000	0.000	0.000
240	A	253	PRO	0	-0.01	0.043	24.220	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	254	PRO	0	-0.021	-0.033	24.890	0.044	0.044	0.000	0.000	0.000	0.000
242	A	255	LEU	0	0.001	0.004	24.065	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.805	-0.909	27.129	0.144	0.144	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.831	-0.936	29.393	0.068	0.068	0.000	0.000	0.000	0.000
245	A	258	ASP	-1	-0.857	-0.914	29.862	0.016	0.016	0.000	0.000	0.000	0.000
246	A	259	GLY	0	0.01	-0.016	26.248	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.792	0.872	25.788	-0.159	-0.159	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.036	0.039	27.503	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	262	LEU	0	0.02	0.023	23.274	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.002	-0.009	20.710	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	264	SER	0	-0.08	-0.061	23.780	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	265	GLN	0	0.003	-0.007	26.259	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	266	MET	0	-0.061	-0.027	18.757	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	267	LEU	0	-0.015	-0.011	19.270	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	268	HIS	0	0.016	0.021	22.786	0.009	0.009	0.000	0.000	0.000	0.000
256	A	269	TYR	0	-0.01	-0.032	23.557	-0.045	-0.045	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.751	-0.866	24.937	-0.299	-0.299	0.000	0.000	0.000	0.000
258	A	271	PRO	0	-0.007	-0.008	23.429	0.006	0.006	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.074	-0.037	24.971	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	273	LYS	1	0.799	0.897	28.000	0.207	0.207	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.669	0.82	20.299	0.400	0.400	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.007	0.023	23.633	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	276	SER	0	0.039	0.011	23.106	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	277	ALA	0	0.081	0.023	19.563	0.034	0.034	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.938	0.957	21.570	0.479	0.479	0.000	0.000	0.000	0.000
266	A	279	ALA	0	0.01	0.001	24.446	0.023	0.023	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.038	0.016	22.798	0.030	0.030	0.000	0.000	0.000	0.000
268	A	281	LEU	0	-0.052	-0.023	20.881	0.032	0.032	0.000	0.000	0.000	0.000
269	A	282	ALA	0	-0.023	-0.008	24.922	0.017	0.017	0.000	0.000	0.000	0.000
270	A	283	HIS	0	-0.001	0.02	27.045	0.019	0.019	0.000	0.000	0.000	0.000
271	A	284	PRO	0	0.032	-0.003	28.921	0.004	0.004	0.000	0.000	0.000	0.000
272	A	285	PHE	0	0.022	0.017	23.273	0.023	0.023	0.000	0.000	0.000	0.000
273	A	286	PHE	0	-0.054	-0.051	22.194	0.029	0.029	0.000	0.000	0.000	0.000
274	A	287	GLN	0	-0.017	0.004	27.371	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	288	ASP	-1	-0.85	-0.905	29.366	0.081	0.081	0.000	0.000	0.000	0.000
276	A	289	VAL	0	-0.039	-0.007	22.934	0.035	0.035	0.000	0.000	0.000	0.000
277	A	290	THR	0	-0.002	-0.003	24.100	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	291	LYS	1	0.924	0.95	16.155	0.343	0.343	0.000	0.000	0.000	0.000
279	A	292	PRO	0	-0.018	0.002	20.015	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	293	VAL	0	0.041	0.024	17.215	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	294	PRO	0	-0.027	0	13.372	0.053	0.053	0.000	0.000	0.000	0.000
282	A	295	HIS	0	0.01	0.004	16.109	-0.107	-0.107	0.000	0.000	0.000	0.000
283	A	296	LEU	0	-0.032	-0.022	9.889	0.201	0.201	0.000	0.000	0.000	0.000
284	A	297	ARG	1	0.927	0.959	13.241	-1.606	-1.606	0.000	0.000	0.000	0.000
285	A	298	LEU	-1	-0.915	-0.948	8.548	1.935	1.935	0.000	0.000	0.000	0.000

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