FMO DATABASE

FMODB ID: P5GZP

Calculation Name: 3PA5-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(carbamoylamino)-5-(4-chlorophenyl)-n-[(3s)-piperidin-3-yl]thiophene-3-carboxamide

ligand 3-letter code: C73

PDB ID: 3PA5

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

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. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandCharge	C73=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3724366.450746
FMO2-HF: Nuclear repulsion	3616193.202492
FMO2-HF: Total energy	-108173.248255
FMO2-MP2: Total energy	-108484.864112

3D Structure

Snapshot

Ligand structure

C73

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.
-399.141	-361.458	66.561	-36.542	-67.698	0.167

Interactive mode: IFIE and PIEDA for fragment #262(A:1:C73)

Summations of interaction energy for fragment #262(A:1:C73)

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.
-399.141	-361.458	66.561	-36.542	-67.698	-0.167

Interaction energy analysis for fragmet #262(A:1:C73)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.920

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	0.769	0.865	10.908	12.928	12.928	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.823	-0.895	14.470	-12.052	-12.052	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.028	-0.017	11.317	-0.211	-0.211	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.004	-0.008	9.913	0.275	0.275	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.003	-0.003	5.137	-0.695	-0.511	0.000	-0.003	-0.180	0.000
6	A	14	THR	0	-0.020	-0.018	7.089	0.868	0.868	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.065	-0.058	2.683	-3.840	-1.256	6.351	-1.622	-7.312	0.016
8	A	16	GLY	0	0.030	-0.036	2.899	-9.242	-6.512	0.656	-1.214	-2.171	-0.005
9	A	17	GLU	-1	-0.393	-0.414	2.351	-58.647	-54.795	5.880	-4.001	-5.731	-0.037
10	A	18	GLY	0	-0.245	-0.380	3.968	-1.537	-1.127	0.019	-0.345	-0.085	0.000
11	A	19	ALA	0	-0.284	-0.123	6.870	-0.802	-0.802	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.028	-0.023	9.026	2.360	2.360	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.001	-0.020	6.102	1.206	1.206	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.811	-0.837	5.511	-27.326	-27.326	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.051	-0.010	2.701	-1.666	1.909	1.218	-1.084	-3.709	0.010
16	A	24	GLN	0	-0.007	-0.009	5.791	1.539	1.539	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.018	0.017	5.776	1.040	1.040	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.032	-0.021	7.562	0.080	0.080	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.057	0.025	9.401	0.180	0.180	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.061	-0.017	12.002	0.605	0.605	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.998	0.982	14.743	10.214	10.214	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.066	-0.032	18.115	0.322	0.322	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.000	-0.024	15.469	0.136	0.136	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.919	-0.947	15.042	-11.034	-11.034	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.942	-0.955	11.934	-12.744	-12.744	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.004	0.000	7.706	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.065	-0.036	6.059	-0.192	-0.192	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.042	0.036	2.559	-1.537	-0.520	3.350	-1.626	-2.742	0.019
29	A	37	VAL	0	-0.044	-0.034	4.681	-1.832	-1.632	0.000	-0.034	-0.165	0.000
30	A	38	LYS	1	0.939	0.968	4.740	43.804	44.057	-0.001	-0.011	-0.242	0.000
31	A	39	ILE	0	0.004	-0.005	7.339	2.435	2.435	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.012	0.013	8.304	-2.080	-2.080	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.810	-0.884	10.801	-18.824	-18.824	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.010	-0.025	13.267	-0.538	-0.538	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.833	0.903	12.365	22.356	22.356	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.845	0.887	16.576	13.195	13.195	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.001	0.003	20.310	0.114	0.114	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.002	-0.013	23.548	0.159	0.159	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.798	-0.867	24.641	-11.701	-11.701	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.021	-0.003	23.503	-0.224	-0.224	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.002	-0.011	18.472	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.744	-0.878	18.944	-13.946	-13.946	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.057	-0.024	14.176	-0.735	-0.735	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.074	0.037	10.297	-0.462	-0.462	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.819	0.924	13.474	13.684	13.684	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.923	0.958	15.082	18.817	18.817	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.838	-0.922	7.938	-34.286	-34.286	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.001	0.012	11.692	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.109	-0.071	13.027	0.887	0.887	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.039	0.005	12.573	0.822	0.822	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.016	-0.002	8.169	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.870	0.947	11.274	15.397	15.397	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.093	-0.036	14.003	0.825	0.825	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.043	-0.007	9.940	0.568	0.568	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.049	-0.037	12.159	-0.321	-0.321	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.041	0.029	11.840	0.099	0.099	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.869	-0.928	11.086	-16.466	-16.466	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.021	-0.023	10.935	0.495	0.495	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.067	-0.027	8.972	-1.917	-1.917	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.006	0.014	2.679	0.863	1.547	0.283	-0.217	-0.750	0.000
61	A	69	LYS	1	0.962	0.987	5.645	16.699	16.699	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.011	0.004	5.782	-0.784	-0.784	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.037	-0.019	6.507	1.468	1.468	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.012	-0.015	9.803	1.286	1.286	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.031	0.025	10.632	-0.948	-0.948	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.788	0.847	13.472	14.745	14.745	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.938	0.963	16.346	10.679	10.679	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.828	-0.875	14.754	-13.243	-13.243	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.055	0.041	18.167	-0.065	-0.065	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.082	-0.034	19.004	0.008	0.008	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.037	0.025	14.002	0.170	0.170	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.013	-0.010	13.313	0.830	0.830	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.022	0.016	11.866	-0.865	-0.865	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.045	-0.032	7.482	0.970	0.970	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.008	0.004	7.423	-0.384	-0.384	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.015	-0.014	3.011	-1.178	-0.082	0.201	-0.402	-0.895	0.003
77	A	85	GLU	-1	-0.767	-0.874	3.939	-19.421	-18.847	0.002	-0.156	-0.420	0.000
78	A	86	TYR	0	0.014	0.004	1.970	-17.984	-13.859	8.196	-5.157	-7.164	-0.010
79	A	87	CYS	0	-0.035	-0.009	1.843	-10.308	-13.891	10.101	-2.413	-4.104	0.025
80	A	88	SER	0	0.016	-0.017	2.389	-9.644	-6.518	2.603	-1.921	-3.808	-0.027
81	A	89	GLY	0	0.035	0.030	2.589	-4.282	-2.314	0.891	-1.187	-1.671	-0.018
82	A	90	GLY	0	0.019	0.008	2.821	-2.050	0.004	2.499	-1.682	-2.870	0.004
83	A	91	GLU	-1	-0.862	-0.952	2.732	-90.765	-84.989	1.011	-1.946	-4.840	-0.039
84	A	92	LEU	0	0.005	-0.009	5.630	5.095	5.095	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.048	-0.032	6.847	4.327	4.327	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.861	-0.930	5.780	-34.859	-34.859	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.710	0.853	6.582	26.249	26.249	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.076	-0.026	11.293	2.078	2.078	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.894	-0.943	14.071	-16.128	-16.128	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.008	-0.013	14.870	0.543	0.543	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.967	-0.995	17.446	-13.248	-13.248	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.043	-0.013	19.517	0.929	0.929	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.034	-0.012	17.487	0.297	0.297	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.022	-0.004	13.948	-0.533	-0.533	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.024	0.008	17.906	0.625	0.625	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.807	-0.907	20.390	-12.997	-12.997	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.025	0.001	21.733	-0.415	-0.415	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.874	-0.923	16.666	-15.762	-15.762	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.022	-0.005	17.293	-0.947	-0.947	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.079	-0.058	17.933	-0.711	-0.711	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.914	0.977	14.117	16.766	16.766	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.029	0.000	12.487	-0.565	-0.565	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.013	-0.007	15.164	-0.720	-0.720	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.060	-0.042	16.918	-0.342	-0.342	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.010	0.010	14.493	-0.933	-0.933	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.031	0.023	11.276	-0.426	-0.426	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.035	-0.023	14.238	0.354	0.354	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.033	-0.003	16.796	0.494	0.494	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.062	0.028	13.740	0.414	0.414	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.010	-0.019	13.668	0.074	0.074	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.032	-0.019	15.818	0.921	0.921	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.006	0.022	14.204	0.555	0.555	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.008	0.001	12.375	0.521	0.521	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.033	-0.033	16.597	1.402	1.402	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.007	0.007	19.611	0.842	0.842	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.063	-0.024	15.807	0.758	0.758	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.039	-0.012	20.364	0.153	0.153	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.008	-0.009	14.631	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.046	-0.051	15.687	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.023	-0.007	6.885	4.349	4.349	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.800	0.870	11.092	19.902	19.902	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.828	-0.911	6.521	-39.658	-39.658	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.011	0.013	7.254	-5.218	-5.218	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.910	0.938	4.606	50.422	50.526	-0.001	-0.001	-0.101	0.000
125	A	133	PRO	0	0.017	0.015	6.354	-4.129	-4.129	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.779	-0.887	2.722	-45.397	-44.607	0.145	-0.247	-0.688	-0.001
127	A	135	ASN	0	-0.127	-0.060	2.162	-59.045	-54.746	4.735	-3.833	-5.202	-0.050
128	A	136	LEU	0	-0.062	-0.027	3.344	11.012	11.201	0.007	0.025	-0.222	0.000
129	A	137	LEU	0	0.021	0.009	2.447	-5.253	-3.025	5.892	-1.634	-6.487	0.008
130	A	138	LEU	0	-0.014	0.008	6.022	3.958	3.958	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.800	-0.896	5.545	-18.709	-18.709	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.847	-0.937	7.509	-16.645	-16.645	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.835	0.924	8.538	14.202	14.202	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.791	-0.890	9.352	-19.293	-19.293	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.137	-0.063	10.872	0.379	0.379	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.029	0.012	10.060	-1.277	-1.277	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.790	0.882	6.559	22.646	22.646	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.019	-0.012	7.400	-4.395	-4.395	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.045	-0.013	3.167	6.149	6.977	0.017	-0.258	-0.587	0.000
140	A	148	ASP	-1	-0.859	-0.873	1.833	-110.931	-112.427	12.507	-5.556	-5.454	-0.065
141	A	149	PHE	0	0.041	0.005	4.814	3.869	3.985	-0.001	-0.017	-0.098	0.000
142	A	150	GLY	0	0.005	0.009	7.229	3.640	3.640	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.018	-0.016	8.957	3.786	3.786	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.041	0.062	10.804	2.351	2.351	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.065	-0.044	12.524	1.307	1.307	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.007	0.026	16.292	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.040	-0.022	19.055	0.317	0.317	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.876	0.945	21.525	13.933	13.933	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.019	0.005	23.685	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.002	-0.002	26.102	0.272	0.272	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.002	-0.003	28.084	0.083	0.083	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.945	0.984	28.881	10.022	10.022	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.853	-0.914	25.102	-12.853	-12.853	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.869	0.930	24.078	12.934	12.934	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.041	0.030	24.071	-0.489	-0.489	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.044	-0.014	18.411	-0.221	-0.221	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.030	-0.001	21.826	0.118	0.118	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.896	0.950	13.937	21.179	21.179	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.051	0.041	17.938	-0.557	-0.557	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.098	-0.067	12.906	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.080	0.074	10.594	0.988	0.988	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.010	-0.003	8.379	-1.235	-1.235	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.005	-0.006	10.861	0.742	0.742	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.075	0.047	12.315	0.787	0.787	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.064	0.014	10.162	0.831	0.831	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.076	-0.017	13.699	0.407	0.407	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.051	0.023	15.693	0.790	0.790	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.025	0.012	19.177	0.039	0.039	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.776	-0.887	22.006	-14.165	-14.165	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.029	-0.006	16.554	0.354	0.354	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.001	0.004	18.681	0.083	0.083	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.828	0.913	22.066	12.857	12.857	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.879	0.939	24.816	11.731	11.731	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.988	0.998	24.802	10.852	10.852	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.976	-0.998	25.004	-11.627	-11.627	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.005	0.000	19.308	0.276	0.276	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.011	-0.029	23.483	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.020	-0.008	18.867	-0.400	-0.400	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.878	-0.943	18.814	-14.545	-14.545	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.014	0.000	19.330	-0.635	-0.635	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.031	0.026	15.977	-0.165	-0.165	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.715	-0.828	14.006	-22.774	-22.774	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.033	-0.014	15.500	-0.657	-0.657	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.013	-0.002	16.738	0.521	0.521	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.006	-0.004	12.362	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.038	-0.001	13.686	-1.247	-1.247	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.025	0.016	14.776	0.213	0.213	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.032	-0.006	14.103	0.442	0.442	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.031	0.008	10.662	-0.297	-0.297	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.038	-0.010	13.393	0.180	0.180	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.009	-0.019	16.701	0.898	0.898	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.004	0.006	13.675	0.592	0.592	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.032	-0.011	13.960	0.111	0.111	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.020	-0.016	16.176	0.794	0.794	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.000	0.012	18.975	0.835	0.835	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.071	0.050	16.505	0.465	0.465	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.887	-0.942	17.242	-14.840	-14.840	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.038	-0.027	12.471	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.002	-0.002	16.899	0.719	0.719	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.049	0.007	18.757	1.292	1.292	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.855	-0.914	17.592	-17.624	-17.624	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.012	-0.012	17.035	-0.569	-0.569	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.002	0.030	18.561	0.902	0.902	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.035	-0.066	21.691	0.370	0.370	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.932	-0.988	24.205	-10.759	-10.759	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.042	-0.011	26.129	0.170	0.170	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.050	0.003	22.124	0.031	0.031	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.022	-0.004	25.509	0.231	0.231	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.794	-0.898	23.583	-12.716	-12.716	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.040	-0.029	23.478	0.108	0.108	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.056	-0.037	25.230	0.352	0.352	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.804	-0.904	28.103	-10.579	-10.579	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.076	-0.036	25.120	0.283	0.283	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.894	0.960	27.598	11.678	11.678	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.976	-0.984	29.754	-9.351	-9.351	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.873	0.929	30.933	10.197	10.197	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.933	0.997	31.053	10.012	10.012	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.028	-0.031	28.446	-0.169	-0.169	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.009	0.005	30.149	-0.083	-0.083	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.011	-0.013	28.654	0.170	0.170	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.012	0.038	24.568	0.082	0.082	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.077	0.019	21.096	0.252	0.252	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.015	-0.019	21.677	0.050	0.050	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.914	0.967	25.896	10.425	10.425	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.774	0.895	21.650	15.073	15.073	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.033	0.001	21.897	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.790	-0.898	25.648	-10.331	-10.331	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.014	-0.028	27.587	-0.139	-0.139	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.089	-0.041	28.768	0.035	0.035	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.056	0.035	23.647	0.004	0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.022	0.019	24.656	-0.299	-0.299	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.021	-0.015	26.322	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.033	-0.007	22.130	0.106	0.106	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.030	0.006	19.951	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.011	-0.009	23.630	-0.140	-0.140	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.770	0.886	26.191	11.581	11.581	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.007	0.004	19.541	0.044	0.044	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.014	0.007	19.121	-0.231	-0.231	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.004	0.007	22.977	0.541	0.541	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.832	-0.916	25.019	-11.838	-11.838	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.011	-0.008	25.997	-0.447	-0.447	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.052	0.018	24.143	0.085	0.085	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.041	-0.033	25.797	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.029	28.822	0.277	0.277	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.697	0.844	21.227	14.416	14.416	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.011	0.018	23.764	0.179	0.179	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.067	0.028	23.971	-0.602	-0.602	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.079	0.017	18.982	0.247	0.247	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.019	-0.023	23.119	0.149	0.149	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.816	-0.903	26.501	-10.387	-10.387	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.003	0.011	20.889	0.223	0.223	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.912	0.959	22.726	13.524	13.524	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.848	0.931	25.830	10.638	10.638	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.789	-0.879	26.171	-11.543	-11.543	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.969	0.980	28.321	9.839	9.839	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.018	-0.020	20.595	0.122	0.122	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.031	0.016	20.752	-0.451	-0.451	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.061	-0.046	25.214	-0.155	-0.155	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.893	0.968	27.776	11.077	11.077	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.021	-0.002	27.726	-0.347	-0.347	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.912	-0.947	24.626	-11.370	-11.370	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1:C73)