FMO DATABASE

FMODB ID: R55K8

Calculation Name: 4FKI-A-Xray327

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-(5-cyclopropyl-1h-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide

ligand 3-letter code: 09K

PDB ID: 4FKI

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:

Apendix: None

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
LigandResidueName	09K
LigandFragmentNumber	299
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4544455.431136
FMO2-HF: Nuclear repulsion	4425739.220581
FMO2-HF: Total energy	-118716.210555
FMO2-MP2: Total energy	-119066.934582

3D Structure

Snapshot

Ligand structure

09K

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.
-88.0118	-61.7804	61.2762	-29.2669	-58.2407	0.0104

Interactive mode: IFIE and PIEDA for fragment #299(A:301:09K)

Summations of interaction energy for fragment #299(A:301:09K)

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.
-89.266	-63.035	61.277	-29.267	-58.244	-0.01

Interaction energy analysis for fragmet #299(A:301:09K)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.028

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	0.008	-0.019	11.199	-0.052	-0.052	0.000	0.000	0.000	0.000
2	A	2	GLU	-1	-0.861	-0.916	15.305	0.189	0.189	0.000	0.000	0.000	0.000
3	A	3	ASN	0	0.006	0.004	15.990	0.018	0.018	0.000	0.000	0.000	0.000
4	A	4	PHE	0	0.001	0.000	11.020	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.039	-0.015	11.961	0.006	0.006	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.922	0.959	9.115	-1.016	-1.016	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.040	-0.017	5.535	-0.245	-0.245	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.885	-0.944	2.344	0.599	1.611	4.291	-2.116	-3.186	0.017
9	A	9	LYS	1	0.771	0.882	4.253	-1.642	-1.372	0.000	-0.044	-0.226	0.000
10	A	10	ILE	0	-0.038	-0.006	2.692	-8.781	-1.198	4.356	-3.371	-8.569	0.035
11	A	11	GLY	0	0.047	0.011	3.210	-2.817	-1.685	0.114	-0.325	-0.921	-0.003
12	A	12	GLU	-1	-0.831	-0.904	5.993	1.885	1.885	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.003	0.005	6.557	0.079	0.079	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.024	-0.011	7.325	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.015	-0.016	8.459	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.063	0.031	8.847	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.073	-0.010	7.843	0.243	0.243	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.032	0.006	2.232	-1.478	-0.859	1.361	-0.432	-1.548	0.002
19	A	19	TYR	0	-0.017	-0.015	5.370	0.454	0.558	-0.001	-0.004	-0.100	0.000
20	A	20	LYS	1	1.012	1.035	3.294	-1.745	-0.356	0.054	-0.362	-1.081	0.002
21	A	21	ALA	0	-0.037	-0.033	5.318	-0.598	-0.557	-0.001	0.000	-0.040	0.000
22	A	22	ARG	1	0.970	0.988	8.855	-0.557	-0.557	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.001	0.000	11.881	0.108	0.108	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.874	0.913	13.596	-0.332	-0.332	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.007	0.024	17.041	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	0.007	13.738	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.009	0.014	15.541	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.942	-0.969	9.502	-0.787	-0.787	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.044	-0.019	7.330	0.167	0.167	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.015	0.007	5.717	-0.262	-0.262	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.006	0.000	2.681	-0.297	1.271	2.695	-1.199	-3.064	0.008
32	A	32	LEU	0	-0.027	-0.012	4.636	-2.447	-2.163	0.000	-0.042	-0.242	0.000
33	A	33	LYS	1	0.899	0.965	3.283	-0.315	0.163	0.017	-0.093	-0.403	0.000
34	A	34	LYS	1	0.916	0.960	5.202	-0.977	-0.951	-0.001	-0.002	-0.024	0.000
35	A	35	ILE	0	-0.019	-0.004	7.396	0.156	0.156	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.703	0.794	10.685	-0.187	-0.187	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.018	0.009	14.196	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.751	-0.864	12.583	0.135	0.135	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.012	-0.010	14.643	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.934	-0.956	16.942	0.119	0.119	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.086	-0.046	19.523	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.737	-0.831	20.392	0.110	0.110	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.024	0.000	22.274	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.026	-0.020	19.782	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.054	0.035	17.604	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.035	0.004	18.762	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.036	-0.033	19.806	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.083	0.056	14.891	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.006	0.008	15.080	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.924	0.957	16.016	0.138	0.138	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.869	-0.930	14.207	-0.492	-0.492	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.020	0.001	9.824	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.077	-0.060	12.310	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.018	0.018	14.831	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.023	-0.002	9.343	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.910	0.965	11.306	0.559	0.559	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.937	-0.964	12.432	-0.548	-0.548	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.056	-0.010	11.317	0.071	0.071	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.054	-0.032	11.750	-0.314	-0.314	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.063	0.028	12.328	0.086	0.086	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.005	-0.002	11.748	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.033	-0.031	11.348	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.029	-0.009	8.395	0.101	0.101	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.029	-0.008	2.849	-1.323	-0.145	0.236	-0.273	-1.141	0.001
65	A	65	LYS	1	0.984	0.995	6.176	1.219	1.219	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.014	-0.002	5.811	-1.099	-1.099	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.072	-0.046	7.200	0.415	0.415	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.873	-0.942	8.920	-0.431	-0.431	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.046	-0.019	9.342	-0.181	-0.181	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.005	0.000	11.296	0.117	0.117	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.009	-0.009	12.999	0.060	0.060	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.011	-0.027	15.550	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.779	-0.857	17.278	0.197	0.197	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.006	-0.011	18.974	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.736	0.865	14.355	-0.184	-0.184	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.005	0.011	10.813	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.010	-0.022	9.065	0.132	0.132	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.002	0.012	5.421	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.004	0.006	5.565	0.135	0.135	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.040	0.012	2.347	-3.672	-1.478	2.551	-1.206	-3.539	-0.010
81	A	81	GLU	-1	-0.737	-0.851	4.180	-1.595	-0.921	0.000	-0.350	-0.324	-0.001
82	A	82	PHE	0	-0.009	-0.006	1.805	-22.109	-20.383	14.264	-6.792	-9.198	-0.037
83	A	83	LEU	0	0.009	-0.008	1.985	-7.777	-11.587	11.171	-2.891	-4.469	0.031
84	A	84	HIS	0	0.025	0.004	1.818	-22.821	-22.258	10.343	-5.131	-5.776	-0.062
85	A	85	GLN	0	0.053	0.038	2.942	-2.036	0.263	1.278	-0.922	-2.656	-0.008
86	A	86	ASP	-1	-0.824	-0.900	2.914	-1.364	0.762	0.415	-0.509	-2.033	-0.008
87	A	87	LEU	0	0.009	-0.012	3.927	0.149	0.273	0.004	-0.010	-0.118	0.000
88	A	88	LYS	1	0.969	0.994	6.914	-0.744	-0.744	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.938	0.974	2.219	-2.098	-0.778	1.080	-0.820	-1.580	0.011
90	A	90	PHE	0	-0.028	-0.014	7.300	0.053	0.053	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.012	-0.006	9.142	0.062	0.062	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.921	-0.949	10.690	0.337	0.337	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.066	-0.038	11.000	0.021	0.021	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.061	-0.034	12.770	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.036	0.031	15.153	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.015	-0.020	17.184	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.049	-0.022	18.991	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.015	0.000	18.269	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.003	-0.003	13.007	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.035	0.013	17.210	0.025	0.025	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.102	0.044	19.458	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.028	0.003	21.226	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.002	0.007	13.905	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.006	0.006	16.913	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.859	0.932	17.964	0.198	0.198	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.036	0.021	17.370	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.003	-0.022	11.280	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.006	0.006	15.757	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.010	0.009	18.174	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.026	-0.006	14.800	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.004	-0.006	11.466	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.012	0.012	14.847	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.021	-0.011	17.390	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.006	0.008	13.588	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	-0.013	13.614	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.016	-0.012	15.693	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.003	0.010	14.252	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	CYS	0	0.007	0.018	11.874	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.030	-0.033	15.484	0.047	0.047	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.095	-0.042	18.532	0.039	0.039	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.028	-0.010	17.342	0.046	0.046	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.884	0.941	19.101	0.331	0.331	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.001	0.011	13.021	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.023	-0.020	15.169	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.062	-0.040	7.342	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.871	0.913	12.027	0.270	0.270	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.896	-0.947	10.861	0.329	0.329	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.012	0.019	9.925	0.070	0.070	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.916	0.953	9.030	-0.578	-0.578	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.053	0.032	9.516	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.044	-0.003	6.687	-0.327	-0.327	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.055	-0.017	4.873	1.299	1.299	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.003	0.014	5.805	-0.607	-0.607	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.008	0.002	2.610	-3.985	-1.679	5.578	-1.604	-6.279	0.012
135	A	135	ILE	0	0.027	0.003	5.252	0.328	0.328	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.004	-0.008	5.880	-0.902	-0.902	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.065	0.012	8.444	0.099	0.099	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.947	-0.962	11.289	-0.568	-0.568	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.013	0.006	12.463	0.103	0.103	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.110	-0.041	11.253	0.083	0.083	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.012	0.003	9.668	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.800	0.892	6.946	1.486	1.486	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.001	0.011	7.710	0.222	0.222	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.028	0.013	2.424	-0.863	-0.810	1.425	-0.413	-1.064	0.002
145	A	145	ASP	-1	-0.908	-0.959	3.347	-1.488	-0.549	0.048	-0.353	-0.634	-0.002
146	A	146	PHE	0	0.018	-0.004	5.021	0.503	0.536	-0.001	-0.003	-0.029	0.000
147	A	147	GLY	0	0.038	0.020	8.191	-0.143	-0.143	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.014	-0.007	5.299	0.126	0.126	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.035	0.027	9.707	0.134	0.134	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.822	0.911	12.535	0.362	0.362	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.013	0.002	12.147	0.045	0.045	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.008	-0.006	8.952	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.054	0.038	14.445	0.058	0.058	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.031	-0.018	14.737	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.009	0.014	13.106	0.033	0.033	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.046	0.002	15.769	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.904	0.939	17.113	-0.364	-0.364	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.024	0.020	12.021	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.014	0.005	10.501	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.023	-0.009	13.322	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.022	0.012	15.645	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.973	-0.967	11.881	1.135	1.135	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.003	-0.011	16.231	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.029	0.007	13.507	0.080	0.080	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.033	-0.020	13.493	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.067	0.022	16.015	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	167	TRP	0	-0.048	-0.004	15.950	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.032	-0.049	14.627	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.915	0.978	17.137	-0.164	-0.164	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.041	0.021	19.023	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.012	0.007	21.608	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.721	-0.868	23.655	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.067	-0.036	19.050	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.024	-0.014	22.449	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.017	0.002	24.954	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.111	0.071	26.536	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.095	-0.044	25.412	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.950	0.973	24.826	0.064	0.064	0.000	0.000	0.000	0.000
179	A	179	TYR	0	-0.041	-0.024	23.799	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.074	0.036	17.914	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.038	0.012	22.141	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.047	0.003	18.883	0.013	0.013	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.037	0.034	19.387	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.025	-0.018	17.219	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.698	-0.840	14.913	-0.310	-0.310	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.045	-0.009	16.881	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.040	0.023	19.545	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.028	-0.022	15.039	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.006	-0.004	14.677	0.022	0.022	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.031	0.017	16.857	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.041	-0.026	18.306	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.010	0.000	12.827	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.016	-0.002	16.538	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.042	0.011	18.730	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.844	-0.897	14.850	0.149	0.149	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.048	-0.030	14.485	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.065	-0.021	16.950	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.050	-0.026	20.692	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.886	0.967	17.854	0.066	0.066	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.956	0.976	18.904	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.037	0.032	17.786	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.008	0.004	19.122	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.008	-0.022	21.391	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.002	-0.012	20.158	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.009	-0.008	21.430	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.923	-0.959	21.665	0.229	0.229	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.001	-0.014	23.303	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.874	-0.946	23.447	0.099	0.099	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.010	0.009	25.380	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.843	-0.916	26.217	0.124	0.124	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.009	-0.002	21.761	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.017	0.010	25.147	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.009	-0.016	27.595	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.865	0.943	25.237	-0.136	-0.136	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.002	0.009	23.801	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.015	-0.017	27.809	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.884	0.956	29.817	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.013	0.013	28.133	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.011	-0.017	27.012	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.040	0.034	31.525	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.030	-0.038	33.220	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.040	0.012	31.600	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.821	-0.934	34.504	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.771	-0.874	36.836	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.045	0.002	38.972	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.022	-0.012	34.549	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	TRP	0	-0.020	-0.030	28.026	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.008	0.008	34.504	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.019	0.003	34.968	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.006	0.004	32.142	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.096	-0.086	34.355	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.072	-0.031	36.071	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.079	-0.026	28.497	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.007	-0.005	30.289	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.898	-0.945	28.950	0.036	0.036	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.034	-0.010	31.990	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.936	0.961	34.054	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.029	0.008	36.977	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.046	-0.017	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.010	0.008	32.349	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.014	0.010	35.886	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.962	0.997	37.142	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.010	0.004	34.103	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.044	0.019	37.360	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.909	0.959	30.908	0.045	0.045	0.000	0.000	0.000	0.000
246	A	246	GLN	0	-0.034	-0.015	31.808	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.891	-0.933	33.636	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.038	-0.015	27.580	0.005	0.005	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.027	-0.004	29.954	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.958	0.983	31.607	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.032	-0.013	26.363	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.002	0.002	24.100	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.002	0.027	26.461	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.032	-0.031	25.452	0.004	0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.009	0.000	24.225	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.807	-0.901	27.282	-0.130	-0.130	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.850	-0.936	29.724	-0.081	-0.081	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.873	-0.925	29.901	-0.139	-0.139	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.016	-0.010	26.657	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.792	0.873	26.958	0.083	0.083	0.000	0.000	0.000	0.000
261	A	261	SER	0	0.037	0.030	29.036	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.008	0.023	23.734	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.018	0.001	23.132	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.082	-0.062	25.919	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.006	-0.009	27.811	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.062	-0.027	19.862	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.017	-0.012	22.528	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	HIS	0	0.013	0.017	25.690	0.019	0.019	0.000	0.000	0.000	0.000
269	A	269	TYR	0	-0.009	-0.026	27.236	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.778	-0.892	28.320	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.009	-0.009	25.322	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.051	-0.020	26.843	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.825	0.915	29.426	0.068	0.068	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.694	0.843	22.725	0.095	0.095	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.004	0.022	24.338	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	276	SER	0	0.048	0.015	23.592	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.067	0.021	19.522	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.959	0.970	21.511	0.272	0.272	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.003	-0.004	23.978	0.003	0.003	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.043	0.012	22.957	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.049	-0.022	20.736	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.033	-0.008	24.589	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.015	0.015	27.271	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.053	0.012	28.841	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.022	0.017	22.811	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.049	-0.043	22.136	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	GLN	0	-0.011	0.007	26.827	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.860	-0.916	27.765	-0.207	-0.207	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.046	-0.015	22.219	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.014	-0.013	22.863	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.954	0.966	15.714	0.638	0.638	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.028	-0.004	18.353	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.037	0.019	15.693	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.023	-0.001	11.488	0.078	0.078	0.000	0.000	0.000	0.000
295	A	295	HIS	0	0.028	0.011	14.207	-0.045	-0.045	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.043	-0.034	8.064	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.908	0.951	11.124	0.319	0.319	0.000	0.000	0.000	0.000
298	A	298	LEU	-1	-0.908	-0.938	6.001	-0.322	-0.322	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #299(A:301:09K)