FMO DATABASE

FMODB ID: P86YP

Calculation Name: 4JIK-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(4-chlorophenyl)-8-[(3s)-piperidin-3-ylamino]imidazo[1,2-c]pyrimidine-5-carboxamide

ligand 3-letter code: 1KO

PDB ID: 4JIK

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

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. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName	1KO
LigandFragmentNumber	262
LigandCharge	1KO=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3759879.871553
FMO2-HF: Nuclear repulsion	3652032.367376
FMO2-HF: Total energy	-107847.504177
FMO2-MP2: Total energy	-108159.31508

3D Structure

Snapshot

Ligand structure

1KO

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.
-395.083	-360.404	74.560	-38.014	-71.223	0.207

Interactive mode: IFIE and PIEDA for fragment #262(A:301:1KO)

Summations of interaction energy for fragment #262(A:301:1KO)

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.
-395.083	-360.404	74.56	-38.014	-71.223	-0.207

Interaction energy analysis for fragmet #262(A:301:1KO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.883

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	9	TRP	1	0.782	0.871	11.030	13.916	13.916	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.760	-0.868	14.689	-12.606	-12.606	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.007	-0.012	11.018	-0.317	-0.317	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.021	0.002	10.403	0.402	0.402	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.003	0.009	6.924	0.009	0.009	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.006	-0.011	7.200	0.527	0.527	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.062	-0.034	2.924	-6.124	-0.976	3.249	-1.773	-6.624	0.020
8	A	16	GLY	0	0.073	0.044	2.464	-9.682	-7.181	1.938	-1.407	-3.031	-0.010
9	A	17	GLU	-1	-0.925	-0.967	2.140	-28.419	-27.309	1.396	-0.641	-1.865	-0.006
10	A	18	GLY	0	0.001	0.021	2.332	-11.870	-11.129	3.504	-1.124	-3.122	-0.013
11	A	19	ALA	0	-0.016	-0.009	3.333	5.669	5.700	-0.002	0.403	-0.432	0.000
12	A	20	TYR	0	-0.057	-0.055	5.325	4.919	4.982	-0.001	-0.001	-0.060	0.000
13	A	21	GLY	0	0.017	-0.010	7.291	2.962	2.962	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.827	-0.896	5.885	-25.249	-25.249	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.033	-0.019	2.352	-3.556	-0.783	4.166	-1.350	-5.589	0.011
16	A	24	GLN	0	0.003	0.002	5.677	1.272	1.477	-0.001	-0.007	-0.198	0.000
17	A	25	LEU	0	0.023	0.035	5.883	0.220	0.220	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.037	-0.013	7.503	0.711	0.711	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.074	0.018	9.636	0.029	0.029	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.032	0.004	12.349	0.759	0.759	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.871	0.912	15.126	12.029	12.029	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.036	-0.001	17.712	0.393	0.393	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.043	-0.033	16.274	0.136	0.136	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.942	-0.976	15.687	-11.723	-11.723	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.952	-0.962	12.201	-14.257	-14.257	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.000	0.003	8.667	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.043	-0.029	6.292	-0.339	-0.339	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.035	0.024	2.708	-1.162	0.229	2.057	-1.229	-2.219	0.014
29	A	37	VAL	0	-0.042	-0.031	4.824	-0.974	-0.767	0.000	-0.021	-0.185	0.000
30	A	38	LYS	1	0.886	0.941	4.588	40.237	40.498	-0.001	-0.010	-0.250	0.000
31	A	39	ILE	0	-0.001	-0.001	6.721	2.510	2.510	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.021	-0.019	8.316	-2.645	-2.645	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.810	-0.908	10.433	-16.735	-16.735	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.064	-0.039	12.780	-0.452	-0.452	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.900	0.946	14.894	15.011	15.011	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.916	0.983	11.064	21.428	21.428	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.025	0.014	14.068	0.083	0.083	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.007	0.001	15.800	0.005	0.005	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.861	-0.921	15.677	-18.739	-18.739	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.031	0.012	12.418	-0.878	-0.878	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.027	-0.005	14.609	-0.658	-0.658	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.805	-0.875	16.970	-14.635	-14.635	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.037	-0.024	12.811	0.632	0.632	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.054	0.015	11.140	-0.668	-0.668	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.783	0.877	13.477	14.750	14.750	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.935	0.979	15.376	19.089	19.089	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.770	-0.850	7.960	-34.570	-34.570	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.005	0.020	11.671	-0.380	-0.380	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.153	-0.099	12.978	0.936	0.936	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.038	0.006	12.437	0.823	0.823	0.000	0.000	0.000	0.000
51	A	59	ASN	0	-0.004	-0.015	8.102	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.869	0.942	11.223	16.323	16.323	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.071	-0.019	13.856	0.815	0.815	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.065	-0.020	9.631	0.775	0.775	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.023	-0.016	11.915	-0.415	-0.415	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.044	0.021	11.774	0.131	0.131	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.964	-0.971	10.989	-16.790	-16.790	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.042	0.011	10.935	0.553	0.553	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.060	-0.014	9.046	-1.766	-1.766	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.011	0.012	2.796	0.768	1.583	0.236	-0.251	-0.800	0.001
61	A	69	LYS	1	0.930	0.963	5.639	19.696	19.696	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.010	0.012	5.810	-1.028	-1.028	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.000	-0.008	6.844	1.348	1.348	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.006	-0.005	9.871	1.487	1.487	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.028	-0.011	10.670	-0.578	-0.578	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.859	0.932	13.000	15.371	15.371	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.942	0.989	15.426	13.031	13.031	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.811	-0.903	17.808	-13.969	-13.969	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.025	-0.021	19.650	-0.523	-0.523	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.066	-0.065	18.482	0.549	0.549	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.033	0.032	14.163	-0.537	-0.537	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.049	0.012	13.267	0.822	0.822	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.020	0.013	11.539	-1.443	-1.443	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.020	-0.020	7.906	1.642	1.642	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.021	-0.010	7.425	-0.826	-0.826	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.008	-0.015	3.058	-0.903	0.145	0.138	-0.332	-0.853	0.002
77	A	85	GLU	-1	-0.775	-0.887	4.024	-21.589	-21.057	0.002	-0.149	-0.385	0.000
78	A	86	TYR	0	-0.003	0.000	2.025	-17.119	-12.578	4.789	-3.986	-5.344	-0.013
79	A	87	CYS	0	-0.043	-0.010	1.960	-8.582	-8.743	6.347	-2.540	-3.646	0.026
80	A	88	SER	0	0.017	-0.015	2.214	-9.468	-7.621	4.184	-2.179	-3.852	-0.029
81	A	89	GLY	0	0.037	0.024	2.455	-3.306	-1.683	1.611	-1.264	-1.970	-0.021
82	A	90	GLY	0	0.027	0.015	2.694	-1.391	0.567	3.795	-2.341	-3.412	0.006
83	A	91	GLU	-1	-0.859	-0.957	2.594	-92.272	-86.134	1.645	-1.886	-5.898	-0.050
84	A	92	LEU	0	-0.003	-0.016	5.583	4.983	4.983	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.039	-0.026	6.655	3.999	3.999	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.862	-0.930	5.648	-32.925	-32.925	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.690	0.819	6.557	25.518	25.518	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.071	-0.031	11.210	1.942	1.942	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.901	-0.944	13.660	-15.800	-15.800	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.001	-0.012	14.432	0.545	0.545	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.978	-0.999	17.024	-13.117	-13.117	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.031	-0.007	19.209	0.900	0.900	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.038	-0.011	17.295	0.294	0.294	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.035	-0.014	13.850	-0.518	-0.518	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.021	0.008	17.614	0.599	0.599	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.802	-0.903	20.258	-13.015	-13.015	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.025	0.000	21.544	-0.408	-0.408	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.871	-0.925	16.457	-15.749	-15.749	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.025	0.002	17.223	-0.946	-0.946	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.088	-0.078	17.887	-0.709	-0.709	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.911	0.974	13.989	17.078	17.078	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.021	-0.003	12.350	-0.594	-0.594	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.020	0.000	15.062	-0.806	-0.806	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.069	-0.041	16.839	-0.302	-0.302	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.021	0.011	14.435	-1.020	-1.020	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.018	0.016	11.333	-0.411	-0.411	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.020	-0.017	14.260	0.314	0.314	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.035	-0.001	16.667	0.507	0.507	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.044	0.014	13.881	0.402	0.402	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.002	-0.012	13.678	0.028	0.028	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.031	-0.016	15.819	0.939	0.939	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.007	0.009	14.146	0.986	0.986	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.011	0.006	12.377	0.603	0.603	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.020	-0.030	16.565	1.421	1.421	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.003	0.010	19.611	0.887	0.887	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.068	-0.022	15.788	0.745	0.745	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.045	-0.022	20.359	0.140	0.140	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.011	-0.012	14.751	0.016	0.016	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.034	-0.029	15.873	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.011	-0.014	6.960	4.375	4.375	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.800	0.867	11.212	20.297	20.297	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.820	-0.918	6.484	-40.209	-40.209	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.023	0.019	7.270	-5.520	-5.520	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.899	0.932	4.360	50.456	50.575	-0.001	-0.003	-0.115	0.000
125	A	133	PRO	0	0.024	0.019	6.316	-4.405	-4.405	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.781	-0.892	2.566	-47.027	-46.110	0.313	-0.354	-0.876	-0.001
127	A	135	ASN	0	-0.127	-0.060	2.085	-63.292	-58.849	5.648	-4.385	-5.706	-0.058
128	A	136	LEU	0	-0.057	-0.024	3.358	11.278	11.483	0.007	0.016	-0.227	0.000
129	A	137	LEU	0	0.027	0.016	2.332	-4.560	-2.767	7.367	-1.810	-7.350	0.002
130	A	138	LEU	0	-0.003	0.012	5.919	4.037	4.037	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.790	-0.874	5.519	-19.941	-19.941	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.868	-0.941	7.487	-17.108	-17.108	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.885	0.940	8.411	14.936	14.936	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.789	-0.863	9.268	-19.602	-19.602	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.148	-0.077	10.662	0.568	0.568	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.035	0.020	9.944	-1.419	-1.419	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.770	0.876	6.462	23.925	23.925	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.027	-0.016	7.603	-4.243	-4.243	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.042	-0.064	3.304	3.547	4.682	0.026	-0.316	-0.845	0.000
140	A	148	ASP	-1	-0.819	-0.796	1.644	-120.855	-127.679	22.149	-9.060	-6.265	-0.088
141	A	149	PHE	0	0.031	0.000	4.853	4.424	4.543	-0.001	-0.014	-0.104	0.000
142	A	150	GLY	0	-0.004	0.007	7.250	3.817	3.817	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.022	0.013	8.418	3.290	3.290	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.020	0.056	10.837	2.494	2.494	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.075	-0.074	12.538	1.386	1.386	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.003	0.017	16.289	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.022	-0.008	19.121	0.396	0.396	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.880	0.945	21.606	14.118	14.118	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.011	0.003	23.803	-0.306	-0.306	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.001	-0.002	26.236	0.308	0.308	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.016	-0.012	28.105	0.058	0.058	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.964	0.994	28.960	10.079	10.079	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.848	-0.909	25.022	-12.944	-12.944	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.869	0.922	24.248	12.821	12.821	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.005	0.021	24.073	-0.526	-0.526	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.026	-0.007	18.434	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.045	0.002	22.149	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.922	0.970	18.494	14.604	14.604	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.014	0.019	17.798	-0.128	-0.128	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.084	-0.052	13.088	0.095	0.095	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.094	0.058	10.584	0.888	0.888	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.007	0.010	8.252	-1.113	-1.113	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.004	-0.003	10.727	0.641	0.641	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.080	0.045	11.933	0.832	0.832	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.038	-0.005	9.884	0.688	0.688	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.074	-0.019	13.426	0.429	0.429	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.038	0.016	15.559	0.731	0.731	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.046	0.027	19.095	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.767	-0.890	22.018	-14.225	-14.225	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.060	-0.008	16.571	0.431	0.431	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.018	-0.001	18.571	0.002	0.002	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.828	0.904	21.982	12.279	12.279	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.891	0.954	24.663	12.299	12.299	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.950	0.978	24.993	10.366	10.366	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.948	-0.983	25.198	-11.722	-11.722	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.021	-0.012	19.246	0.414	0.414	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.022	-0.034	23.559	0.036	0.036	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.042	-0.003	18.879	-0.371	-0.371	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.894	-0.946	18.777	-14.715	-14.715	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.016	0.001	19.309	-0.632	-0.632	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.026	0.025	16.008	-0.168	-0.168	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.695	-0.825	14.032	-22.961	-22.961	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.018	0.004	15.358	-0.826	-0.826	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.018	0.002	16.639	0.431	0.431	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.011	-0.005	12.391	-0.532	-0.532	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.039	-0.011	13.635	-1.249	-1.249	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.032	0.019	14.746	0.173	0.173	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.031	-0.003	13.945	0.478	0.478	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.045	0.014	10.566	-0.242	-0.242	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.047	-0.012	13.290	0.240	0.240	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.004	-0.024	16.586	0.973	0.973	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.005	0.005	13.549	0.594	0.594	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.047	-0.023	13.801	0.186	0.186	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.010	-0.011	15.971	0.772	0.772	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.010	0.015	18.850	0.809	0.809	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.082	0.049	16.320	0.451	0.451	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.876	-0.925	16.324	-14.947	-14.947	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.021	-0.017	12.144	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.001	0.005	16.540	0.729	0.729	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.045	-0.003	18.336	1.302	1.302	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.854	-0.913	16.948	-17.813	-17.813	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.060	-0.060	16.618	-0.452	-0.452	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.007	0.033	18.133	0.909	0.909	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.009	-0.011	21.217	0.613	0.613	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.838	-0.933	23.903	-11.250	-11.250	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.076	-0.025	25.085	0.279	0.279	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.019	0.010	22.684	-0.245	-0.245	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.006	0.001	25.139	0.330	0.330	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.788	-0.902	23.019	-12.919	-12.919	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.025	-0.016	23.134	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.040	-0.031	24.796	0.334	0.334	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.803	-0.906	27.728	-10.575	-10.575	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.066	-0.025	24.911	0.291	0.291	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.878	0.954	27.144	11.780	11.780	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.975	-0.989	29.383	-9.424	-9.424	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.878	0.932	30.551	10.445	10.445	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.888	0.972	30.680	10.063	10.063	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.042	-0.037	28.198	-0.215	-0.215	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.016	0.017	29.714	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.020	-0.015	28.172	0.176	0.176	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.019	0.037	24.009	0.029	0.029	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.078	0.015	20.683	0.251	0.251	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.011	-0.020	21.492	0.062	0.062	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.879	0.954	25.689	11.243	11.243	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.765	0.881	21.418	14.956	14.956	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.041	-0.003	21.641	-0.188	-0.188	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.771	-0.891	25.425	-10.374	-10.374	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.018	-0.032	27.385	-0.153	-0.153	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.063	-0.023	28.637	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.040	0.025	23.549	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.025	0.021	24.474	-0.327	-0.327	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.012	-0.013	26.136	0.003	0.003	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.052	-0.014	22.098	0.136	0.136	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.034	0.007	19.862	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.021	-0.016	23.462	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.763	0.877	26.084	11.671	11.671	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.011	0.003	19.533	0.047	0.047	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.017	0.012	19.089	-0.240	-0.240	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.001	0.007	22.828	0.572	0.572	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.872	-0.949	24.873	-11.848	-11.848	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.005	-0.011	25.921	-0.436	-0.436	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.046	0.019	24.249	0.128	0.128	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.089	-0.046	25.800	0.033	0.033	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.026	-0.017	28.741	0.264	0.264	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.696	0.843	21.189	14.495	14.495	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.013	0.015	23.820	0.174	0.174	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.059	0.023	23.927	-0.625	-0.625	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.090	0.025	19.006	0.242	0.242	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.037	-0.028	23.067	0.114	0.114	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.859	-0.937	26.455	-10.547	-10.547	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.017	-0.004	20.862	0.238	0.238	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.939	0.975	22.367	13.765	13.765	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.906	0.975	25.608	10.538	10.538	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.793	-0.878	26.069	-11.542	-11.542	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.958	0.971	28.205	9.366	9.366	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.004	-0.014	20.581	0.126	0.126	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.028	0.013	20.816	-0.473	-0.473	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.068	-0.041	25.172	-0.179	-0.179	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.894	0.971	27.708	11.073	11.073	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.021	0.003	27.624	-0.364	-0.364	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.904	-0.944	24.544	-11.377	-11.377	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:1KO)