FMO DATABASE

FMODB ID: M332Z

Calculation Name: 4FKR-A-Xray327

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: (8z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7h-[1,3]thiazolo[5,4-e]indol-7-one

ligand 3-letter code: 45K

PDB ID: 4FKR

Chain ID: A

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: X-ray

Registration Date: 2022-02-16

Reference: K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20191219

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4565573.874977
FMO2-HF: Nuclear repulsion	4446172.970026
FMO2-HF: Total energy	-119400.904951
FMO2-MP2: Total energy	-119751.769022

3D Structure

Snapshot

Ligand structure

45K

Ligand Interaction

Ligand binding energy (frag 1-298 : frag 299)

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.
-129.6296	-87.3699	58.8621	-30.1990	-70.9228	-0.0465

Interactive mode: IFIE and PIEDA for fragment #299(A:301:45K)

Summations of interaction energy for fragment #299(A:301:45K)

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.
-129.729	-87.469	58.86	-30.198	-70.922	0.045

Interaction energy analysis for fragmet #299(A:301:45K)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.029

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	A	1	MET	0	0.015	0.001	12.564	0.012	0.012	0.000	0.000	0.000	0.000
2	A	2	GLU	-1	-0.834	-0.920	16.730	-0.501	-0.501	0.000	0.000	0.000	0.000
3	A	3	ASN	0	-0.014	-0.006	16.613	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	PHE	0	0.007	0.003	10.996	-0.042	-0.042	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.018	0.021	14.402	0.004	0.004	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.916	0.958	11.828	0.615	0.615	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.042	-0.020	8.805	0.110	0.110	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.894	-0.951	5.458	-4.150	-4.150	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.907	0.962	7.743	1.672	1.672	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.009	-0.010	2.621	-4.833	-0.513	2.599	-1.351	-5.568	0.013
11	A	11	GLY	0	0.029	0.010	3.307	-7.675	-5.735	0.196	-0.703	-1.434	-0.002
12	A	12	GLU	-1	-0.947	-0.954	4.899	0.667	0.870	-0.001	0.004	-0.207	0.000
13	A	13	GLY	0	0.059	0.040	3.808	-0.475	-0.483	0.002	-0.047	0.054	0.000
14	A	14	THR	0	0.067	0.024	4.343	-0.061	0.119	0.000	-0.018	-0.162	0.000
15	A	15	TYR	0	0.034	0.011	5.846	-0.137	-0.137	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.004	0.010	6.952	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.060	-0.016	5.992	0.294	0.294	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.009	-0.007	2.828	-3.260	-0.078	1.949	-1.035	-4.096	0.011
19	A	19	TYR	0	0.001	-0.013	6.061	-1.696	-1.483	-0.001	-0.005	-0.206	0.000
20	A	20	LYS	1	1.008	1.036	4.888	4.081	4.081	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.023	-0.021	6.657	0.094	0.094	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.970	0.981	9.370	1.082	1.082	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.027	0.005	12.098	0.136	0.136	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.845	0.913	13.665	0.567	0.567	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.003	0.026	17.005	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.023	-0.002	13.800	0.028	0.028	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.015	0.016	15.668	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.976	-0.980	9.753	-1.176	-1.176	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.047	-0.019	6.962	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.018	0.003	5.911	0.083	0.083	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.020	-0.001	2.601	-1.329	-0.038	3.176	-1.338	-3.128	0.009
32	A	32	LEU	0	-0.020	-0.020	4.577	-0.929	-0.589	0.000	-0.044	-0.297	0.000
33	A	33	LYS	1	0.814	0.919	2.282	-21.942	-18.373	3.247	-2.642	-4.173	0.040
34	A	34	LYS	1	0.907	0.978	6.918	-0.108	-0.108	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	-0.012	7.505	0.164	0.164	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.892	0.935	8.506	0.104	0.104	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.028	0.015	13.189	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.854	-0.919	15.342	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.116	-0.068	15.764	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.801	-0.897	17.517	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.037	-0.029	19.412	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.866	-0.932	21.663	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.003	0.009	22.035	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.054	-0.020	21.880	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.054	0.022	17.389	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.007	-0.019	18.255	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.055	-0.040	19.202	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.090	0.057	14.604	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.000	0.007	14.558	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.950	0.976	15.616	0.105	0.105	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.858	-0.937	14.763	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.010	-0.002	9.110	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.043	-0.037	12.107	-0.124	-0.124	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.029	-0.006	14.721	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.041	-0.011	9.237	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.921	0.976	10.853	0.592	0.592	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.915	-0.953	11.868	-0.583	-0.583	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.087	-0.027	11.180	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.050	-0.030	11.387	-0.293	-0.293	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.055	0.023	11.795	0.088	0.088	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.001	-0.007	11.660	-0.150	-0.150	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.029	-0.024	11.423	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.019	-0.006	8.369	0.116	0.116	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.054	-0.024	2.689	-1.657	-0.360	0.470	-0.318	-1.450	0.001
65	A	65	LYS	1	1.012	1.012	5.741	1.197	1.197	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.024	-0.009	5.580	-1.255	-1.255	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.044	-0.034	6.930	0.467	0.467	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.869	-0.949	8.801	-0.510	-0.510	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.040	-0.005	9.490	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.004	-0.002	11.942	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.025	0.006	14.174	0.047	0.047	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.014	0.005	16.611	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.884	-0.948	18.516	-0.241	-0.241	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.054	-0.018	20.360	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.794	0.885	15.148	0.191	0.191	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.040	0.022	11.441	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.020	-0.026	10.427	0.108	0.108	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	0.004	6.092	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.014	0.001	6.831	0.179	0.179	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.027	-0.001	2.484	-3.895	-0.933	2.182	-1.180	-3.965	-0.009
81	A	81	GLU	-1	-0.741	-0.847	4.274	-1.650	-1.082	0.000	-0.175	-0.393	0.000
82	A	82	PHE	0	-0.014	-0.017	2.043	-20.155	-14.845	7.260	-5.150	-7.419	-0.021
83	A	83	LEU	0	-0.016	-0.013	1.949	-7.665	-9.156	6.147	-1.386	-3.270	0.022
84	A	84	HIS	0	0.015	-0.007	2.473	-11.583	-8.306	2.994	-2.193	-4.077	-0.025
85	A	85	GLN	0	-0.008	0.004	2.371	-7.659	-3.954	5.584	-2.991	-6.298	0.010
86	A	86	ASP	-1	-0.799	-0.897	2.039	-21.193	-19.177	7.567	-2.978	-6.605	-0.025
87	A	87	LEU	0	0.028	-0.007	4.087	3.423	3.782	0.001	-0.036	-0.324	0.000
88	A	88	LYS	1	0.940	0.980	5.300	-1.541	-1.541	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.981	0.988	2.301	-10.434	-10.926	8.408	-2.533	-5.384	0.029
90	A	90	PHE	0	0.008	0.003	4.645	-2.194	-1.993	0.000	-0.028	-0.174	0.000
91	A	91	MET	0	-0.023	-0.013	6.783	-1.058	-1.058	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.946	7.324	3.190	3.190	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.063	-0.036	7.896	-0.601	-0.601	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.030	-0.017	9.674	-0.680	-0.680	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.025	0.022	12.363	-0.379	-0.379	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.034	-0.024	14.238	-0.231	-0.231	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.028	-0.017	16.326	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.029	-0.006	15.943	-0.134	-0.134	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.001	-0.001	11.189	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.043	0.015	15.208	-0.134	-0.134	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.089	0.041	17.959	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.025	0.001	20.049	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.001	0.010	12.859	-0.046	-0.046	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.004	0.005	15.884	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.873	0.945	16.959	-0.350	-0.350	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.037	0.019	17.419	-0.086	-0.086	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.001	-0.021	10.488	-0.157	-0.157	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.014	0.005	15.592	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.015	0.010	18.065	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.014	-0.013	14.896	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.000	-0.002	12.227	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.011	0.009	15.426	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.001	0.000	17.470	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.010	0.010	13.689	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.018	-0.018	13.811	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.011	-0.008	15.786	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.007	0.018	14.112	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.002	0.018	11.857	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.034	-0.035	15.339	0.019	0.019	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.101	-0.051	18.287	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.034	-0.016	17.087	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.893	0.944	18.685	0.142	0.142	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.022	0.003	12.525	0.020	0.020	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.017	-0.016	14.623	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.061	-0.049	6.914	-0.178	-0.178	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.860	0.905	11.314	0.049	0.049	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.862	-0.930	8.467	-0.114	-0.114	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.017	0.018	8.679	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.879	0.940	5.688	0.851	0.851	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.043	0.024	8.300	-0.280	-0.280	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.001	-0.011	4.402	0.421	0.794	-0.001	-0.023	-0.350	0.000
132	A	132	ASN	0	-0.073	-0.023	4.179	-3.746	-2.615	0.049	-0.262	-0.918	-0.001
133	A	133	LEU	0	-0.017	0.005	5.380	0.499	0.706	-0.001	-0.009	-0.196	0.000
134	A	134	LEU	0	-0.017	-0.016	2.691	-4.714	-1.849	5.143	-1.463	-6.545	0.006
135	A	135	ILE	0	0.045	0.026	6.132	0.058	0.058	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.001	-0.007	7.155	0.067	0.067	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.050	0.001	9.423	0.182	0.182	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.954	-0.960	12.234	0.026	0.026	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.017	0.005	13.506	-0.033	-0.033	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.100	-0.037	11.398	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.003	0.010	10.231	0.164	0.164	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.790	0.876	7.123	0.887	0.887	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.000	0.013	8.175	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.036	0.025	2.882	-1.916	-0.706	1.057	-0.554	-1.712	0.005
145	A	145	ASP	-1	-0.817	-0.912	2.764	5.849	9.284	0.834	-1.734	-2.534	-0.018
146	A	146	PHE	0	0.060	0.011	4.966	-0.036	0.061	-0.001	-0.006	-0.091	0.000
147	A	147	GLY	0	0.030	0.013	8.609	-0.129	-0.129	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.008	-0.001	5.256	0.016	0.016	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.002	0.004	9.224	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.829	0.915	11.768	0.030	0.030	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.027	0.033	11.603	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.017	-0.009	8.394	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.002	0.008	13.782	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.031	-0.015	11.703	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.022	0.018	13.899	0.012	0.012	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.003	0.002	12.564	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.916	0.947	13.618	0.035	0.035	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.062	0.014	15.872	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.043	0.016	11.231	0.036	0.036	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.048	-0.031	10.571	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.007	-0.007	11.970	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.928	-0.953	12.931	-0.159	-0.159	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.058	-0.014	7.262	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.118	-0.059	7.979	-0.246	-0.246	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.058	0.036	9.989	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.020	-0.008	12.563	0.031	0.031	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.052	-0.009	13.804	0.030	0.030	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.036	-0.059	12.122	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.935	0.987	14.028	0.018	0.018	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.042	0.024	16.727	0.016	0.016	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.026	0.009	19.761	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.746	-0.875	22.129	0.044	0.044	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.066	-0.032	16.904	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.015	-0.011	19.285	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.004	0.015	22.174	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.055	0.047	23.917	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.032	-0.029	23.966	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.903	0.947	22.886	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.022	-0.010	22.817	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.039	0.029	17.168	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.035	0.011	21.525	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.039	-0.006	18.486	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.049	0.037	19.034	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.028	-0.013	16.500	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.693	-0.823	14.520	0.011	0.011	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.041	-0.009	16.497	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.038	0.029	18.103	0.028	0.028	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.026	-0.025	13.851	0.024	0.024	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.005	-0.001	15.071	0.027	0.027	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.034	0.020	16.544	0.059	0.059	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.042	-0.028	16.897	0.041	0.041	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.008	0.000	12.182	0.060	0.060	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.028	-0.010	15.420	0.126	0.126	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.007	17.964	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.845	-0.883	12.941	0.717	0.717	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.047	-0.026	13.037	0.163	0.163	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.058	-0.020	15.293	0.067	0.067	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.037	-0.021	18.922	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.876	0.966	15.569	-0.906	-0.906	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.947	0.964	16.501	-0.588	-0.588	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.044	0.037	15.611	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.011	0.010	17.120	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.012	-0.026	19.505	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.001	-0.007	18.079	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.008	-0.015	19.317	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.911	-0.952	18.484	0.095	0.095	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.011	-0.009	20.032	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.881	-0.955	19.870	0.018	0.018	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.009	0.008	21.766	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.829	-0.898	23.060	0.157	0.157	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.009	0.003	18.977	0.016	0.016	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.012	0.007	21.978	0.015	0.015	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.007	-0.019	24.666	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.849	0.925	22.714	-0.209	-0.209	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.008	0.013	21.273	0.015	0.015	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.015	-0.017	25.396	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.894	0.961	27.098	-0.149	-0.149	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.025	0.009	26.430	0.013	0.013	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.007	-0.020	25.328	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.044	0.033	29.703	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.038	-0.035	31.157	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.035	0.014	29.401	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.832	-0.936	32.462	0.068	0.068	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.763	-0.876	35.045	0.039	0.039	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.044	0.001	37.273	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.031	-0.017	32.915	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.032	-0.035	26.121	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.012	0.012	33.078	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.012	0.001	33.640	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.001	-0.001	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.094	-0.088	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.034	-0.013	34.226	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.087	-0.023	26.894	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.043	-0.025	28.111	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.895	-0.945	25.858	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.018	-0.001	29.090	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.937	0.967	31.303	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.040	0.013	33.996	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.048	-0.022	36.056	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.005	0.008	29.334	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.003	0.005	32.851	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.970	0.995	34.392	-0.063	-0.063	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.002	0.000	31.165	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.035	0.018	35.102	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.914	0.962	29.803	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.040	-0.019	30.104	0.014	0.014	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.883	-0.935	32.394	0.171	0.171	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.044	-0.015	26.348	0.012	0.012	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.026	-0.004	28.607	0.023	0.023	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.963	0.990	29.805	-0.205	-0.205	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.050	-0.018	25.036	0.020	0.020	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.009	0.002	22.815	0.029	0.029	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.004	0.024	24.901	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.020	-0.035	23.626	0.035	0.035	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.033	0.002	22.961	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.801	-0.907	25.687	0.262	0.262	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.842	-0.926	28.427	0.196	0.196	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.864	-0.919	28.942	0.174	0.174	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.009	-0.017	25.620	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.787	0.871	26.008	-0.250	-0.250	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.019	0.031	27.922	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.027	0.027	24.028	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.008	-0.006	22.123	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.079	-0.061	25.324	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.018	0.002	27.881	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.062	-0.027	20.143	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.010	-0.007	21.482	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.018	0.018	24.736	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.005	-0.024	26.165	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.786	-0.900	26.942	0.035	0.035	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.014	-0.012	24.725	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.047	-0.019	26.362	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.851	0.931	29.122	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.688	0.840	21.826	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.013	0.012	24.559	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.035	0.012	23.465	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.064	0.016	19.557	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.980	0.977	21.581	0.043	0.043	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.020	-0.016	24.086	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.043	0.017	23.190	0.010	0.010	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.047	-0.020	20.865	0.016	0.016	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.026	-0.007	24.869	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.007	0.018	27.769	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.047	0.009	29.171	0.006	0.006	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.030	0.022	22.133	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.062	-0.050	21.824	0.028	0.028	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.006	0.004	26.657	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.869	-0.922	26.989	0.243	0.243	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.044	-0.013	22.206	0.035	0.035	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.014	-0.010	22.797	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.948	0.965	16.057	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.025	-0.009	17.875	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.031	0.019	15.854	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.031	0.002	11.419	0.027	0.027	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.033	0.013	13.253	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.020	-0.014	7.689	0.343	0.343	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.902	0.961	8.779	-1.306	-1.306	0.000	0.000	0.000	0.000
298	A	298	LEU	-1	-0.916	-0.967	5.517	0.731	0.731	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(A:301:45K)