FMO DATABASE

FMODB ID: PZ7ZN

Calculation Name: 4FKO-A-Xray47

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 2-chloro-n~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-n~1~,n~1~-dimethylbenzene-1,4-diamine

ligand 3-letter code: 20K

PDB ID: 4FKO

Chain ID: A

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: X-ray

Registration Date: 2019-02-28

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20170908

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4506845.583405
FMO2-HF: Nuclear repulsion	4387955.309733
FMO2-HF: Total energy	-118890.273672
FMO2-MP2: Total energy	-119240.794313

3D Structure

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.
-94.893	-56.898	56.012	-26.522	-67.483	0.051

Interactive mode: IFIE and PIEDA for fragment #299(X:299:LIG)

Summations of interaction energy for fragment #299(X:299: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.
-94.893	-56.898	56.012	-26.522	-67.483	-0.051

Interaction energy analysis for fragmet #299(X:299:LIG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.014

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].
1	X	1	MET	1	0.783	0.889	12.531	-0.382	-0.382	0.000	0.000	0.000	0.000
2	X	2	GLU	-1	-0.788	-0.899	17.194	0.284	0.284	0.000	0.000	0.000	0.000
3	X	3	ASN	0	0.033	0.019	14.821	-0.001	-0.001	0.000	0.000	0.000	0.000
4	X	4	PHE	0	0.047	0.034	10.925	0.028	0.028	0.000	0.000	0.000	0.000
5	X	5	GLN	0	-0.006	-0.001	12.727	-0.017	-0.017	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.898	0.947	11.031	-0.568	-0.568	0.000	0.000	0.000	0.000
7	X	7	VAL	0	-0.022	-0.010	8.966	-0.165	-0.165	0.000	0.000	0.000	0.000
8	X	8	GLU	-1	-0.907	-0.940	5.174	0.997	1.147	-0.001	-0.001	-0.148	0.000
9	X	9	LYS	1	0.775	0.875	5.900	1.157	1.157	0.000	0.000	0.000	0.000
10	X	10	ILE	0	0.003	-0.001	2.457	-7.968	-2.039	4.440	-2.273	-8.096	0.024
11	X	11	GLY	0	0.055	0.031	2.744	-5.881	-3.525	1.495	-0.837	-3.014	-0.015
12	X	12	GLU	-1	-0.859	-0.921	2.692	-0.396	0.651	0.146	-0.292	-0.901	-0.002
13	X	13	GLY	0	0.039	0.037	2.677	-4.108	-2.945	1.329	-1.000	-1.493	-0.013
14	X	14	THR	0	-0.019	-0.017	3.915	0.137	0.249	0.004	-0.006	-0.110	0.000
15	X	15	TYR	0	0.009	-0.008	6.837	0.095	0.095	0.000	0.000	0.000	0.000
16	X	16	GLY	0	-0.005	-0.022	6.832	0.177	0.177	0.000	0.000	0.000	0.000
17	X	17	VAL	0	-0.002	0.007	5.853	-0.327	-0.327	0.000	0.000	0.000	0.000
18	X	18	VAL	0	-0.002	-0.019	2.717	-4.093	-1.104	2.724	-1.329	-4.384	0.012
19	X	19	TYR	0	0.002	-0.010	5.771	-0.619	-0.619	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.986	1.025	5.373	-0.815	-0.815	0.000	0.000	0.000	0.000
21	X	21	ALA	0	-0.007	-0.012	7.246	-0.612	-0.612	0.000	0.000	0.000	0.000
22	X	22	ARG	1	0.953	0.976	9.831	-0.688	-0.688	0.000	0.000	0.000	0.000
23	X	23	ASN	0	0.048	0.022	12.326	-0.040	-0.040	0.000	0.000	0.000	0.000
24	X	24	LYS	1	0.867	0.917	14.364	-0.328	-0.328	0.000	0.000	0.000	0.000
25	X	25	LEU	0	-0.040	-0.011	17.439	-0.023	-0.023	0.000	0.000	0.000	0.000
26	X	26	THR	0	0.019	-0.006	16.278	-0.003	-0.003	0.000	0.000	0.000	0.000
27	X	27	GLY	0	-0.006	0.015	15.562	-0.011	-0.011	0.000	0.000	0.000	0.000
28	X	28	GLU	-1	-0.896	-0.955	12.180	0.459	0.459	0.000	0.000	0.000	0.000
29	X	29	VAL	0	-0.018	-0.010	7.114	0.075	0.075	0.000	0.000	0.000	0.000
30	X	30	VAL	0	-0.009	0.003	6.651	-0.113	-0.113	0.000	0.000	0.000	0.000
31	X	31	ALA	0	-0.009	0.003	2.480	-0.995	0.629	1.129	-0.761	-1.992	0.003
32	X	32	LEU	0	-0.037	-0.026	4.336	-1.387	-1.052	0.000	-0.018	-0.317	0.000
33	X	33	LYS	1	0.861	0.944	3.576	-1.838	-1.342	0.004	-0.083	-0.417	0.000
34	X	34	LYS	1	0.940	0.991	5.512	-0.883	-0.883	0.000	0.000	0.000	0.000
35	X	35	ILE	0	0.009	-0.010	8.115	-0.022	-0.022	0.000	0.000	0.000	0.000
36	X	36	ARG	1	0.936	0.979	10.905	-0.211	-0.211	0.000	0.000	0.000	0.000
37	X	37	LEU	0	0.009	-0.009	14.014	-0.003	-0.003	0.000	0.000	0.000	0.000
38	X	38	ASP	-1	-0.817	-0.902	16.718	0.064	0.064	0.000	0.000	0.000	0.000
39	X	39	THR	0	-0.130	-0.065	19.434	-0.003	-0.003	0.000	0.000	0.000	0.000
40	X	40	GLU	-1	-0.927	-0.960	19.368	-0.074	-0.074	0.000	0.000	0.000	0.000
41	X	41	THR	0	-0.063	-0.029	15.965	-0.015	-0.015	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.892	-0.944	17.203	-0.105	-0.105	0.000	0.000	0.000	0.000
43	X	43	GLY	0	-0.020	-0.022	18.464	0.001	0.001	0.000	0.000	0.000	0.000
44	X	44	VAL	0	0.050	0.034	17.812	0.015	0.015	0.000	0.000	0.000	0.000
45	X	45	PRO	0	0.030	0.015	15.290	-0.013	-0.013	0.000	0.000	0.000	0.000
46	X	46	SER	0	-0.037	-0.016	17.287	-0.003	-0.003	0.000	0.000	0.000	0.000
47	X	47	THR	0	0.008	-0.011	20.287	-0.019	-0.019	0.000	0.000	0.000	0.000
48	X	48	ALA	0	-0.036	-0.022	17.109	-0.012	-0.012	0.000	0.000	0.000	0.000
49	X	49	ILE	0	0.043	0.027	17.587	0.014	0.014	0.000	0.000	0.000	0.000
50	X	50	ARG	1	0.930	0.944	18.035	-0.027	-0.027	0.000	0.000	0.000	0.000
51	X	51	GLU	-1	-0.780	-0.872	14.763	0.078	0.078	0.000	0.000	0.000	0.000
52	X	52	ILE	0	-0.028	-0.012	12.650	0.032	0.032	0.000	0.000	0.000	0.000
53	X	53	SER	0	-0.024	-0.035	14.088	0.016	0.016	0.000	0.000	0.000	0.000
54	X	54	LEU	0	0.022	0.030	14.085	-0.005	-0.005	0.000	0.000	0.000	0.000
55	X	55	LEU	0	-0.008	-0.020	7.855	-0.004	-0.004	0.000	0.000	0.000	0.000
56	X	56	LYS	1	0.878	0.936	10.403	-0.253	-0.253	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.931	-0.957	12.663	0.058	0.058	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.044	-0.013	9.210	-0.018	-0.018	0.000	0.000	0.000	0.000
59	X	59	ASN	0	-0.058	-0.037	10.889	-0.057	-0.057	0.000	0.000	0.000	0.000
60	X	60	HIS	0	0.102	0.063	11.772	0.014	0.014	0.000	0.000	0.000	0.000
61	X	61	PRO	0	0.007	-0.010	11.539	-0.030	-0.030	0.000	0.000	0.000	0.000
62	X	62	ASN	0	-0.030	-0.023	10.427	-0.008	-0.008	0.000	0.000	0.000	0.000
63	X	63	ILE	0	-0.048	-0.018	7.957	0.010	0.010	0.000	0.000	0.000	0.000
64	X	64	VAL	0	-0.015	-0.009	2.209	-1.460	-0.243	1.133	-0.526	-1.824	0.001
65	X	65	LYS	1	0.922	0.958	5.632	0.257	0.257	0.000	0.000	0.000	0.000
66	X	66	LEU	0	-0.039	-0.025	6.592	-0.130	-0.130	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.077	-0.033	7.736	-0.020	-0.020	0.000	0.000	0.000	0.000
68	X	68	ASP	-1	-0.819	-0.924	9.486	0.373	0.373	0.000	0.000	0.000	0.000
69	X	69	VAL	0	-0.067	-0.038	9.483	0.084	0.084	0.000	0.000	0.000	0.000
70	X	70	ILE	0	0.000	0.014	11.630	-0.053	-0.053	0.000	0.000	0.000	0.000
71	X	71	HIS	0	0.044	0.022	13.281	0.070	0.070	0.000	0.000	0.000	0.000
72	X	72	THR	0	0.006	-0.029	15.989	-0.016	-0.016	0.000	0.000	0.000	0.000
73	X	73	GLU	-1	-0.946	-0.963	17.902	0.236	0.236	0.000	0.000	0.000	0.000
74	X	74	ASN	0	0.009	0.006	19.194	0.010	0.010	0.000	0.000	0.000	0.000
75	X	75	LYS	1	0.878	0.948	14.912	-0.232	-0.232	0.000	0.000	0.000	0.000
76	X	76	LEU	0	0.037	0.024	11.394	-0.010	-0.010	0.000	0.000	0.000	0.000
77	X	77	TYR	0	-0.018	-0.030	9.462	0.075	0.075	0.000	0.000	0.000	0.000
78	X	78	LEU	0	0.017	0.011	6.069	-0.113	-0.113	0.000	0.000	0.000	0.000
79	X	79	VAL	0	0.007	0.004	6.115	0.306	0.306	0.000	0.000	0.000	0.000
80	X	80	PHE	0	0.052	0.022	3.016	-2.091	-0.101	0.669	-0.601	-2.058	-0.006
81	X	81	GLU	-1	-0.780	-0.878	3.833	-0.378	0.064	0.001	-0.113	-0.330	0.000
82	X	82	PHE	0	-0.014	-0.029	2.334	-9.704	-5.161	3.999	-2.972	-5.570	-0.016
83	X	83	LEU	0	0.012	-0.012	1.944	-7.638	-12.948	16.244	-4.336	-6.597	0.031
84	X	84	HIS	0	0.028	0.014	1.833	-13.138	-15.806	10.294	-2.873	-4.754	-0.049
85	X	85	GLN	0	-0.020	-0.010	2.753	-4.559	-0.600	1.531	-1.702	-3.788	-0.004
86	X	86	ASP	-1	-0.816	-0.899	2.350	-14.070	-9.324	3.784	-2.480	-6.049	-0.023
87	X	87	LEU	0	0.031	0.014	3.975	-0.472	-0.226	0.004	-0.027	-0.223	0.000
88	X	88	LYS	1	0.952	0.972	5.120	1.664	1.664	0.000	0.000	0.000	0.000
89	X	89	LYS	1	0.870	0.925	2.763	-1.914	-0.796	0.346	-0.220	-1.244	0.000
90	X	90	PHE	0	-0.006	-0.004	4.998	0.261	0.362	-0.001	-0.004	-0.096	0.000
91	X	91	MET	0	-0.052	-0.027	7.442	0.077	0.077	0.000	0.000	0.000	0.000
92	X	92	ASP	-1	-0.951	-0.982	7.839	-0.606	-0.606	0.000	0.000	0.000	0.000
93	X	93	ALA	0	0.025	0.029	8.742	0.110	0.110	0.000	0.000	0.000	0.000
94	X	94	SER	0	-0.048	-0.035	10.487	0.092	0.092	0.000	0.000	0.000	0.000
95	X	95	ALA	0	0.023	0.009	13.366	0.027	0.027	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.012	-0.006	15.128	0.008	0.008	0.000	0.000	0.000	0.000
97	X	97	THR	0	-0.050	-0.018	17.909	0.011	0.011	0.000	0.000	0.000	0.000
98	X	98	GLY	0	-0.009	-0.006	16.168	-0.007	-0.007	0.000	0.000	0.000	0.000
99	X	99	ILE	0	0.008	0.014	12.915	0.028	0.028	0.000	0.000	0.000	0.000
100	X	100	PRO	0	0.048	0.008	16.205	-0.001	-0.001	0.000	0.000	0.000	0.000
101	X	101	LEU	0	0.062	0.028	18.996	-0.004	-0.004	0.000	0.000	0.000	0.000
102	X	102	PRO	0	0.037	0.011	21.246	-0.006	-0.006	0.000	0.000	0.000	0.000
103	X	103	LEU	0	-0.005	0.009	14.121	0.004	0.004	0.000	0.000	0.000	0.000
104	X	104	ILE	0	0.006	0.000	17.134	-0.005	-0.005	0.000	0.000	0.000	0.000
105	X	105	LYS	1	0.836	0.924	18.121	0.085	0.085	0.000	0.000	0.000	0.000
106	X	106	SER	0	0.047	0.033	17.760	0.001	0.001	0.000	0.000	0.000	0.000
107	X	107	TYR	0	-0.013	-0.023	11.541	0.017	0.017	0.000	0.000	0.000	0.000
108	X	108	LEU	0	0.020	-0.002	16.003	-0.006	-0.006	0.000	0.000	0.000	0.000
109	X	109	PHE	0	0.069	0.035	17.914	0.003	0.003	0.000	0.000	0.000	0.000
110	X	110	GLN	0	-0.054	-0.048	13.586	0.025	0.025	0.000	0.000	0.000	0.000
111	X	111	LEU	0	0.018	0.004	11.215	0.001	0.001	0.000	0.000	0.000	0.000
112	X	112	LEU	0	-0.027	0.002	14.607	-0.008	-0.008	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.013	-0.001	16.516	0.018	0.018	0.000	0.000	0.000	0.000
114	X	114	GLY	0	0.007	0.016	13.338	0.014	0.014	0.000	0.000	0.000	0.000
115	X	115	LEU	0	-0.026	-0.004	12.929	0.013	0.013	0.000	0.000	0.000	0.000
116	X	116	ALA	0	0.009	0.000	15.080	0.014	0.014	0.000	0.000	0.000	0.000
117	X	117	PHE	0	-0.001	0.007	13.786	0.006	0.006	0.000	0.000	0.000	0.000
118	X	118	CYS	0	0.016	0.015	12.019	0.022	0.022	0.000	0.000	0.000	0.000
119	X	119	HIS	0	0.005	-0.009	15.466	0.025	0.025	0.000	0.000	0.000	0.000
120	X	120	SER	0	-0.131	-0.082	18.656	0.005	0.005	0.000	0.000	0.000	0.000
121	X	121	HIS	0	0.020	0.025	16.079	0.001	0.001	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.847	0.935	19.375	0.059	0.059	0.000	0.000	0.000	0.000
123	X	123	VAL	0	-0.008	-0.004	13.070	0.002	0.002	0.000	0.000	0.000	0.000
124	X	124	LEU	0	-0.019	-0.021	14.636	-0.018	-0.018	0.000	0.000	0.000	0.000
125	X	125	HIS	0	-0.041	-0.032	5.876	0.036	0.036	0.000	0.000	0.000	0.000
126	X	126	ARG	1	0.796	0.858	10.105	0.133	0.133	0.000	0.000	0.000	0.000
127	X	127	ASP	-1	-0.857	-0.927	6.558	-1.652	-1.652	0.000	0.000	0.000	0.000
128	X	128	LEU	0	-0.009	0.014	7.563	-0.303	-0.303	0.000	0.000	0.000	0.000
129	X	129	LYS	1	0.882	0.934	5.024	2.508	2.508	0.000	0.000	0.000	0.000
130	X	130	PRO	0	0.039	0.003	6.820	-0.202	-0.202	0.000	0.000	0.000	0.000
131	X	131	GLN	0	0.047	0.011	5.010	0.458	0.458	0.000	0.000	0.000	0.000
132	X	132	ASN	0	-0.024	0.002	2.420	-4.921	-2.162	0.826	-1.159	-2.426	-0.008
133	X	133	LEU	0	-0.023	-0.001	3.525	1.262	1.397	0.008	0.084	-0.226	0.000
134	X	134	LEU	0	-0.028	-0.014	2.400	-5.789	-1.439	4.849	-1.546	-7.652	0.013
135	X	135	ILE	0	0.021	0.013	6.118	-0.333	-0.333	0.000	0.000	0.000	0.000
136	X	136	ASN	0	0.062	0.024	6.062	0.132	0.132	0.000	0.000	0.000	0.000
137	X	137	THR	0	0.030	-0.003	8.519	-0.038	-0.038	0.000	0.000	0.000	0.000
138	X	138	GLU	-1	-0.962	-0.978	11.408	0.105	0.105	0.000	0.000	0.000	0.000
139	X	139	GLY	0	0.063	0.032	12.530	-0.024	-0.024	0.000	0.000	0.000	0.000
140	X	140	ALA	0	-0.141	-0.057	10.818	-0.042	-0.042	0.000	0.000	0.000	0.000
141	X	141	ILE	0	-0.020	-0.005	9.300	0.061	0.061	0.000	0.000	0.000	0.000
142	X	142	LYS	1	0.859	0.951	5.779	0.161	0.161	0.000	0.000	0.000	0.000
143	X	143	LEU	0	0.041	0.021	7.763	0.017	0.017	0.000	0.000	0.000	0.000
144	X	144	ALA	0	0.022	0.008	2.729	-1.839	-0.122	0.523	-0.515	-1.724	0.003
145	X	145	ASP	-1	-0.838	-0.918	2.597	-1.808	0.433	0.532	-0.914	-1.860	-0.002
146	X	146	PHE	0	0.060	0.041	4.680	-0.992	-0.784	0.000	-0.018	-0.190	0.000
147	X	147	GLY	0	0.030	0.014	8.160	0.134	0.134	0.000	0.000	0.000	0.000
148	X	148	LEU	0	0.031	0.028	10.323	-0.062	-0.062	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.019	0.008	13.621	-0.026	-0.026	0.000	0.000	0.000	0.000
150	X	150	ARG	1	0.921	0.975	15.878	-0.065	-0.065	0.000	0.000	0.000	0.000
151	X	151	ALA	0	0.055	0.042	13.507	0.032	0.032	0.000	0.000	0.000	0.000
152	X	152	PHE	0	-0.061	-0.042	11.183	0.003	0.003	0.000	0.000	0.000	0.000
153	X	153	GLY	0	0.016	0.001	11.965	0.064	0.064	0.000	0.000	0.000	0.000
154	X	154	VAL	0	0.009	-0.005	12.972	-0.058	-0.058	0.000	0.000	0.000	0.000
155	X	155	PRO	0	0.007	0.004	11.569	-0.004	-0.004	0.000	0.000	0.000	0.000
156	X	156	VAL	0	0.016	0.037	7.471	0.079	0.079	0.000	0.000	0.000	0.000
157	X	157	ARG	1	1.011	1.003	10.917	0.496	0.496	0.000	0.000	0.000	0.000
158	X	158	THR	0	-0.026	-0.038	13.445	0.035	0.035	0.000	0.000	0.000	0.000
159	X	159	TYR	0	-0.045	-0.015	11.292	0.084	0.084	0.000	0.000	0.000	0.000
160	X	160	THR	0	-0.076	-0.050	10.244	0.092	0.092	0.000	0.000	0.000	0.000
161	X	161	HIS	0	-0.011	0.005	11.799	-0.145	-0.145	0.000	0.000	0.000	0.000
162	X	162	GLU	-1	-0.843	-0.922	12.652	-0.645	-0.645	0.000	0.000	0.000	0.000
163	X	163	VAL	0	-0.060	-0.023	13.918	-0.042	-0.042	0.000	0.000	0.000	0.000
164	X	164	VAL	0	-0.031	-0.003	12.900	-0.089	-0.089	0.000	0.000	0.000	0.000
165	X	165	THR	0	-0.001	0.002	14.101	0.040	0.040	0.000	0.000	0.000	0.000
166	X	166	LEU	0	-0.032	-0.015	14.521	-0.055	-0.055	0.000	0.000	0.000	0.000
167	X	167	TRP	0	-0.073	-0.025	13.138	-0.017	-0.017	0.000	0.000	0.000	0.000
168	X	168	TYR	0	0.022	-0.008	11.011	0.046	0.046	0.000	0.000	0.000	0.000
169	X	169	ARG	1	0.916	0.987	10.987	0.745	0.745	0.000	0.000	0.000	0.000
170	X	170	ALA	0	0.046	0.036	16.262	0.027	0.027	0.000	0.000	0.000	0.000
171	X	171	PRO	0	0.034	0.003	19.048	0.008	0.008	0.000	0.000	0.000	0.000
172	X	172	GLU	-1	-0.747	-0.857	21.129	-0.217	-0.217	0.000	0.000	0.000	0.000
173	X	173	ILE	0	-0.053	-0.041	16.485	0.007	0.007	0.000	0.000	0.000	0.000
174	X	174	LEU	0	-0.059	-0.004	19.524	-0.001	-0.001	0.000	0.000	0.000	0.000
175	X	175	LEU	0	-0.012	0.004	22.285	0.012	0.012	0.000	0.000	0.000	0.000
176	X	176	GLY	0	0.081	0.049	23.592	0.017	0.017	0.000	0.000	0.000	0.000
177	X	177	CYS	0	-0.106	-0.055	23.005	0.016	0.016	0.000	0.000	0.000	0.000
178	X	178	LYS	1	0.961	0.974	21.611	0.142	0.142	0.000	0.000	0.000	0.000
179	X	179	TYR	0	-0.006	-0.015	21.950	0.007	0.007	0.000	0.000	0.000	0.000
180	X	180	TYR	0	0.029	0.038	16.499	0.004	0.004	0.000	0.000	0.000	0.000
181	X	181	SER	0	0.061	0.014	20.415	0.009	0.009	0.000	0.000	0.000	0.000
182	X	182	THR	0	0.034	0.000	17.894	-0.022	-0.022	0.000	0.000	0.000	0.000
183	X	183	ALA	0	0.022	0.025	17.755	-0.025	-0.025	0.000	0.000	0.000	0.000
184	X	184	VAL	0	0.024	0.008	15.127	-0.021	-0.021	0.000	0.000	0.000	0.000
185	X	185	ASP	-1	-0.744	-0.861	13.238	-0.328	-0.328	0.000	0.000	0.000	0.000
186	X	186	ILE	0	-0.031	-0.016	14.793	-0.038	-0.038	0.000	0.000	0.000	0.000
187	X	187	TRP	0	0.044	0.024	17.732	0.007	0.007	0.000	0.000	0.000	0.000
188	X	188	SER	0	0.004	-0.006	12.475	-0.011	-0.011	0.000	0.000	0.000	0.000
189	X	189	LEU	0	-0.011	-0.018	13.681	-0.060	-0.060	0.000	0.000	0.000	0.000
190	X	190	GLY	0	0.032	0.023	15.229	0.010	0.010	0.000	0.000	0.000	0.000
191	X	191	CYS	0	-0.087	-0.040	15.402	0.010	0.010	0.000	0.000	0.000	0.000
192	X	192	ILE	0	-0.023	-0.009	10.929	-0.030	-0.030	0.000	0.000	0.000	0.000
193	X	193	PHE	0	-0.022	-0.017	14.941	0.015	0.015	0.000	0.000	0.000	0.000
194	X	194	ALA	0	0.060	0.053	18.090	0.034	0.034	0.000	0.000	0.000	0.000
195	X	195	GLU	-1	-0.945	-0.969	13.880	-0.716	-0.716	0.000	0.000	0.000	0.000
196	X	196	MET	0	-0.035	-0.024	13.321	0.034	0.034	0.000	0.000	0.000	0.000
197	X	197	VAL	0	-0.038	-0.013	16.783	0.036	0.036	0.000	0.000	0.000	0.000
198	X	198	THR	0	-0.065	-0.039	19.214	0.013	0.013	0.000	0.000	0.000	0.000
199	X	199	ARG	1	0.845	0.922	16.435	0.286	0.286	0.000	0.000	0.000	0.000
200	X	200	ARG	1	0.960	0.981	17.357	0.294	0.294	0.000	0.000	0.000	0.000
201	X	201	ALA	0	0.065	0.057	16.830	0.009	0.009	0.000	0.000	0.000	0.000
202	X	202	LEU	0	-0.004	0.000	18.409	0.034	0.034	0.000	0.000	0.000	0.000
203	X	203	PHE	0	0.042	0.013	19.509	0.041	0.041	0.000	0.000	0.000	0.000
204	X	204	PRO	0	0.017	0.016	19.068	-0.049	-0.049	0.000	0.000	0.000	0.000
205	X	205	GLY	0	0.003	0.001	20.065	-0.018	-0.018	0.000	0.000	0.000	0.000
206	X	206	ASP	-1	-0.897	-0.969	18.655	-0.437	-0.437	0.000	0.000	0.000	0.000
207	X	207	SER	0	0.050	0.030	19.911	0.011	0.011	0.000	0.000	0.000	0.000
208	X	208	GLU	-1	-0.926	-0.982	19.974	-0.300	-0.300	0.000	0.000	0.000	0.000
209	X	209	ILE	0	0.030	0.003	22.323	0.003	0.003	0.000	0.000	0.000	0.000
210	X	210	ASP	-1	-0.824	-0.898	25.134	-0.269	-0.269	0.000	0.000	0.000	0.000
211	X	211	GLN	0	0.009	-0.003	18.349	0.026	0.026	0.000	0.000	0.000	0.000
212	X	212	LEU	0	0.021	0.019	23.093	0.003	0.003	0.000	0.000	0.000	0.000
213	X	213	PHE	0	-0.001	-0.012	25.059	0.017	0.017	0.000	0.000	0.000	0.000
214	X	214	ARG	1	0.818	0.890	23.368	0.299	0.299	0.000	0.000	0.000	0.000
215	X	215	ILE	0	0.016	0.014	21.335	0.009	0.009	0.000	0.000	0.000	0.000
216	X	216	PHE	0	0.010	-0.015	25.436	0.014	0.014	0.000	0.000	0.000	0.000
217	X	217	ARG	1	0.887	0.954	29.082	0.176	0.176	0.000	0.000	0.000	0.000
218	X	218	THR	0	0.001	0.012	26.028	0.007	0.007	0.000	0.000	0.000	0.000
219	X	219	LEU	0	-0.049	-0.039	24.912	0.007	0.007	0.000	0.000	0.000	0.000
220	X	220	GLY	0	-0.038	0.012	29.406	0.011	0.011	0.000	0.000	0.000	0.000
221	X	221	THR	0	-0.006	-0.018	31.384	-0.008	-0.008	0.000	0.000	0.000	0.000
222	X	222	PRO	0	-0.051	0.003	29.575	0.008	0.008	0.000	0.000	0.000	0.000
223	X	223	ASP	-1	-0.831	-0.936	32.484	-0.103	-0.103	0.000	0.000	0.000	0.000
224	X	224	GLU	-1	-0.925	-0.960	35.025	-0.088	-0.088	0.000	0.000	0.000	0.000
225	X	225	VAL	0	-0.046	-0.014	36.359	0.003	0.003	0.000	0.000	0.000	0.000
226	X	226	VAL	0	-0.063	-0.035	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
227	X	227	TRP	0	-0.032	-0.039	25.968	-0.004	-0.004	0.000	0.000	0.000	0.000
228	X	228	PRO	0	0.082	0.034	32.156	-0.003	-0.003	0.000	0.000	0.000	0.000
229	X	229	GLY	0	0.011	0.016	31.666	0.001	0.001	0.000	0.000	0.000	0.000
230	X	230	VAL	0	-0.024	-0.002	29.390	-0.004	-0.004	0.000	0.000	0.000	0.000
231	X	231	THR	0	-0.020	-0.032	31.059	-0.003	-0.003	0.000	0.000	0.000	0.000
232	X	232	SER	0	-0.038	-0.014	32.393	0.006	0.006	0.000	0.000	0.000	0.000
233	X	233	MET	0	-0.101	-0.028	26.789	-0.006	-0.006	0.000	0.000	0.000	0.000
234	X	234	PRO	0	-0.033	-0.039	26.581	0.002	0.002	0.000	0.000	0.000	0.000
235	X	235	ASP	-1	-0.914	-0.938	27.692	-0.156	-0.156	0.000	0.000	0.000	0.000
236	X	236	TYR	0	-0.009	0.013	29.574	-0.004	-0.004	0.000	0.000	0.000	0.000
237	X	237	LYS	1	0.930	0.958	31.735	0.141	0.141	0.000	0.000	0.000	0.000
238	X	238	PRO	0	0.005	0.002	34.683	-0.001	-0.001	0.000	0.000	0.000	0.000
239	X	239	SER	0	0.001	-0.003	36.450	0.004	0.004	0.000	0.000	0.000	0.000
240	X	240	PHE	0	0.015	0.013	30.590	-0.004	-0.004	0.000	0.000	0.000	0.000
241	X	241	PRO	0	-0.001	0.016	33.505	0.008	0.008	0.000	0.000	0.000	0.000
242	X	242	LYS	1	1.013	1.009	35.250	0.100	0.100	0.000	0.000	0.000	0.000
243	X	243	TRP	0	-0.036	-0.030	30.990	0.000	0.000	0.000	0.000	0.000	0.000
244	X	244	ALA	0	0.035	0.016	35.117	0.003	0.003	0.000	0.000	0.000	0.000
245	X	245	ARG	1	0.972	0.978	31.166	0.128	0.128	0.000	0.000	0.000	0.000
246	X	246	GLN	0	-0.010	-0.007	30.484	-0.002	-0.002	0.000	0.000	0.000	0.000
247	X	247	ASP	-1	-0.895	-0.916	30.579	-0.150	-0.150	0.000	0.000	0.000	0.000
248	X	248	PHE	0	0.066	0.024	25.501	-0.003	-0.003	0.000	0.000	0.000	0.000
249	X	249	SER	0	-0.029	-0.043	29.293	-0.001	-0.001	0.000	0.000	0.000	0.000
250	X	250	LYS	1	0.950	0.960	30.705	0.119	0.119	0.000	0.000	0.000	0.000
251	X	251	VAL	0	-0.046	-0.016	27.428	0.003	0.003	0.000	0.000	0.000	0.000
252	X	252	VAL	0	-0.015	0.009	24.706	-0.018	-0.018	0.000	0.000	0.000	0.000
253	X	253	PRO	0	-0.010	0.040	24.791	0.002	0.002	0.000	0.000	0.000	0.000
254	X	254	PRO	0	0.002	-0.039	22.624	-0.013	-0.013	0.000	0.000	0.000	0.000
255	X	255	LEU	0	-0.043	-0.020	23.187	0.013	0.013	0.000	0.000	0.000	0.000
256	X	256	ASP	-1	-0.826	-0.930	25.666	-0.105	-0.105	0.000	0.000	0.000	0.000
257	X	257	GLU	-1	-0.922	-0.956	28.696	-0.110	-0.110	0.000	0.000	0.000	0.000
258	X	258	ASP	-1	-0.828	-0.889	30.172	-0.100	-0.100	0.000	0.000	0.000	0.000
259	X	259	GLY	0	0.013	-0.017	26.212	-0.006	-0.006	0.000	0.000	0.000	0.000
260	X	260	ARG	1	0.915	0.961	25.697	0.118	0.118	0.000	0.000	0.000	0.000
261	X	261	SER	0	-0.020	0.001	27.236	-0.009	-0.009	0.000	0.000	0.000	0.000
262	X	262	LEU	0	-0.020	0.003	23.224	-0.006	-0.006	0.000	0.000	0.000	0.000
263	X	263	LEU	0	0.010	0.009	21.518	-0.008	-0.008	0.000	0.000	0.000	0.000
264	X	264	SER	0	-0.043	-0.075	23.634	-0.013	-0.013	0.000	0.000	0.000	0.000
265	X	265	GLN	0	-0.034	-0.015	26.080	0.003	0.003	0.000	0.000	0.000	0.000
266	X	266	MET	0	-0.036	-0.009	19.607	-0.004	-0.004	0.000	0.000	0.000	0.000
267	X	267	LEU	0	-0.025	-0.017	20.061	-0.014	-0.014	0.000	0.000	0.000	0.000
268	X	268	HIS	0	0.019	0.021	23.263	0.005	0.005	0.000	0.000	0.000	0.000
269	X	269	TYR	0	0.050	0.008	24.944	-0.015	-0.015	0.000	0.000	0.000	0.000
270	X	270	ASP	-1	-0.876	-0.944	26.046	-0.126	-0.126	0.000	0.000	0.000	0.000
271	X	271	PRO	0	0.017	-0.007	23.758	0.000	0.000	0.000	0.000	0.000	0.000
272	X	272	ASN	0	-0.047	-0.012	25.068	0.003	0.003	0.000	0.000	0.000	0.000
273	X	273	LYS	1	0.930	0.962	27.746	0.101	0.101	0.000	0.000	0.000	0.000
274	X	274	ARG	1	0.712	0.836	20.515	0.218	0.218	0.000	0.000	0.000	0.000
275	X	275	ILE	0	-0.036	0.002	23.037	0.006	0.006	0.000	0.000	0.000	0.000
276	X	276	SER	0	0.038	0.014	22.450	-0.012	-0.012	0.000	0.000	0.000	0.000
277	X	277	ALA	0	0.062	0.010	18.926	0.000	0.000	0.000	0.000	0.000	0.000
278	X	278	LYS	1	0.948	0.958	20.851	0.065	0.065	0.000	0.000	0.000	0.000
279	X	279	ALA	0	0.022	0.012	23.898	0.005	0.005	0.000	0.000	0.000	0.000
280	X	280	ALA	0	0.031	0.026	22.240	0.004	0.004	0.000	0.000	0.000	0.000
281	X	281	LEU	0	-0.076	-0.044	20.765	0.001	0.001	0.000	0.000	0.000	0.000
282	X	282	ALA	0	-0.026	-0.008	24.423	0.007	0.007	0.000	0.000	0.000	0.000
283	X	283	HIS	0	0.031	0.035	26.619	0.003	0.003	0.000	0.000	0.000	0.000
284	X	284	PRO	0	0.060	0.021	28.413	0.002	0.002	0.000	0.000	0.000	0.000
285	X	285	PHE	0	-0.032	-0.015	22.479	0.002	0.002	0.000	0.000	0.000	0.000
286	X	286	PHE	0	-0.028	-0.035	21.734	-0.003	-0.003	0.000	0.000	0.000	0.000
287	X	287	GLN	0	-0.014	0.001	26.904	0.012	0.012	0.000	0.000	0.000	0.000
288	X	288	ASP	-1	-0.840	-0.907	28.311	-0.067	-0.067	0.000	0.000	0.000	0.000
289	X	289	VAL	0	-0.037	0.000	22.082	-0.001	-0.001	0.000	0.000	0.000	0.000
290	X	290	THR	0	-0.015	-0.014	22.852	0.010	0.010	0.000	0.000	0.000	0.000
291	X	291	LYS	1	0.895	0.938	14.299	-0.026	-0.026	0.000	0.000	0.000	0.000
292	X	292	PRO	0	0.008	0.011	18.898	0.013	0.013	0.000	0.000	0.000	0.000
293	X	293	VAL	0	0.035	0.036	15.781	0.003	0.003	0.000	0.000	0.000	0.000
294	X	294	PRO	0	-0.045	-0.010	11.944	-0.026	-0.026	0.000	0.000	0.000	0.000
295	X	295	HIS	0	0.006	-0.004	12.699	0.022	0.022	0.000	0.000	0.000	0.000
296	X	296	LEU	0	-0.027	-0.016	6.699	-0.030	-0.030	0.000	0.000	0.000	0.000
297	X	297	ARG	1	0.943	0.964	8.110	-0.028	-0.028	0.000	0.000	0.000	0.000
298	X	298	LEU	-1	-0.769	-0.862	6.796	0.646	0.646	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #299(X:299:LIG)