FMO DATABASE

FMODB ID: X1VZP

Calculation Name: 3PA4-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(4-chlorophenyl)-4-[(3s)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide

ligand 3-letter code: C72

PDB ID: 3PA4

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	C72=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3741928.051933
FMO2-HF: Nuclear repulsion	3633754.262426
FMO2-HF: Total energy	-108173.789508
FMO2-MP2: Total energy	-108485.708607

3D Structure

Snapshot

Ligand structure

C72

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.
-399.007	-357.495	66.113	-36.150	-71.478	0.181

Interactive mode: IFIE and PIEDA for fragment #262(A:1:C72)

Summations of interaction energy for fragment #262(A:1:C72)

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.
-399.007	-357.495	66.113	-36.15	-71.478	-0.181

Interaction energy analysis for fragmet #262(A:1:C72)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.907

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	0.754	0.855	11.014	12.863	12.863	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.816	-0.891	14.435	-11.978	-11.978	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.026	-0.015	11.251	-0.271	-0.271	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.009	-0.006	9.832	0.270	0.270	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.043	0.023	4.538	1.309	1.552	0.000	-0.021	-0.222	0.000
6	A	14	THR	0	-0.047	-0.036	7.106	0.689	0.689	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.074	-0.054	2.821	-4.514	-0.702	5.304	-1.602	-7.514	0.018
8	A	16	GLY	0	0.059	-0.022	2.679	-13.433	-9.984	1.111	-1.583	-2.975	-0.008
9	A	17	GLU	-1	-0.731	-0.785	2.238	-20.734	-19.047	0.530	-0.674	-1.542	-0.001
10	A	18	GLY	0	-0.031	0.021	4.275	-4.073	-3.516	0.007	-0.324	-0.241	0.000
11	A	19	ALA	0	-0.101	-0.085	6.551	-1.969	-1.969	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.069	-0.036	2.272	-3.002	-2.363	3.704	-0.986	-3.357	-0.014
13	A	21	GLY	0	-0.031	-0.036	5.366	-1.334	-1.334	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.844	-0.882	4.218	-28.433	-28.221	0.000	-0.021	-0.191	0.000
15	A	23	VAL	0	-0.025	-0.006	2.828	-1.856	1.664	2.110	-1.140	-4.491	0.011
16	A	24	GLN	0	-0.031	-0.023	5.796	1.071	1.264	-0.001	-0.003	-0.190	0.000
17	A	25	LEU	0	0.005	0.011	5.772	0.991	0.991	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.039	-0.023	7.519	0.128	0.128	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.064	0.026	9.509	0.148	0.148	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.053	-0.017	12.092	0.628	0.628	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.004	0.988	14.847	10.290	10.290	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.067	-0.028	18.158	0.326	0.326	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.012	-0.044	15.607	0.142	0.142	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.923	-0.952	14.972	-11.142	-11.142	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.922	-0.927	12.091	-12.782	-12.782	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.000	-0.006	7.770	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.076	-0.041	6.260	-0.243	-0.243	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.048	0.041	2.539	-1.825	-0.360	2.770	-1.510	-2.726	0.019
29	A	37	VAL	0	-0.059	-0.044	4.670	-1.884	-1.681	0.000	-0.030	-0.174	0.000
30	A	38	LYS	1	0.930	0.963	4.845	39.237	39.237	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.007	-0.015	6.579	2.407	2.407	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.008	0.001	8.099	-2.179	-2.179	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.766	-0.862	10.788	-19.076	-19.076	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.049	-0.026	13.624	-0.471	-0.471	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.854	0.898	12.498	22.030	22.030	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.817	0.856	17.781	11.857	11.857	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.028	0.023	20.613	0.116	0.116	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.020	0.001	22.482	0.115	0.115	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.828	-0.912	25.230	-11.839	-11.839	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.073	-0.004	24.016	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.001	0.000	20.245	-0.490	-0.490	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.824	-0.916	18.441	-13.767	-13.767	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.037	-0.019	13.357	-1.589	-1.589	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.112	0.061	10.279	-0.961	-0.961	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.901	0.964	13.497	13.885	13.885	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.886	0.923	15.269	18.730	18.730	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.776	-0.877	8.065	-34.005	-34.005	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.015	0.014	11.778	-0.358	-0.358	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.111	-0.065	13.103	0.976	0.976	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.036	0.008	12.431	0.827	0.827	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.045	0.010	8.107	0.035	0.035	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.881	0.949	11.261	15.351	15.351	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.089	-0.029	14.013	0.829	0.829	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.043	-0.010	9.604	0.657	0.657	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.037	-0.027	12.102	-0.303	-0.303	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.035	0.025	11.815	0.140	0.140	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.901	-0.940	11.052	-16.502	-16.502	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.017	-0.003	10.851	0.525	0.525	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.078	-0.031	8.821	-1.869	-1.869	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.007	0.018	2.724	0.722	1.546	0.293	-0.232	-0.885	0.000
61	A	69	LYS	1	0.932	0.973	5.580	17.383	17.383	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.007	0.001	5.839	-0.666	-0.666	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.023	-0.022	6.586	1.593	1.593	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.003	-0.006	9.862	1.344	1.344	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.038	-0.015	10.686	-1.281	-1.281	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.915	0.949	13.154	15.211	15.211	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.930	0.993	14.998	13.820	13.820	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.899	-0.945	16.952	-12.928	-12.928	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.031	0.022	19.408	0.216	0.216	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.076	-0.064	18.992	-0.278	-0.278	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.034	0.025	13.914	-0.580	-0.580	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.033	-0.022	13.040	1.486	1.486	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.025	0.018	11.074	-1.338	-1.338	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.017	-0.015	7.715	1.408	1.408	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.031	-0.008	7.568	-0.493	-0.493	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.019	-0.009	3.143	-1.189	-0.073	0.153	-0.412	-0.857	0.003
77	A	85	GLU	-1	-0.806	-0.906	4.015	-19.584	-19.162	0.001	-0.108	-0.315	0.000
78	A	86	TYR	0	0.017	0.005	2.056	-18.082	-12.410	6.343	-4.737	-7.279	-0.004
79	A	87	CYS	0	-0.031	-0.003	1.915	-10.696	-12.235	7.679	-2.231	-3.909	0.024
80	A	88	SER	0	0.026	-0.012	2.395	-9.867	-6.662	2.998	-2.102	-4.101	-0.029
81	A	89	GLY	0	0.031	0.027	2.460	-4.784	-2.980	1.515	-1.341	-1.977	-0.021
82	A	90	GLY	0	0.016	0.006	2.834	-2.038	0.109	2.634	-1.745	-3.037	0.003
83	A	91	GLU	-1	-0.856	-0.950	2.588	-94.081	-87.921	1.541	-2.306	-5.394	-0.048
84	A	92	LEU	0	0.009	-0.008	5.495	5.325	5.325	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.046	-0.034	6.753	4.475	4.475	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.860	-0.931	5.937	-35.580	-35.580	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.726	0.868	6.461	26.920	26.920	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.067	-0.025	11.446	2.164	2.164	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.911	-0.947	13.873	-16.299	-16.299	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.011	-0.022	14.699	0.591	0.591	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.921	-0.957	17.209	-13.270	-13.270	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.033	-0.001	19.399	0.917	0.917	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.032	-0.009	17.410	0.312	0.312	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.027	-0.009	13.870	-0.605	-0.605	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.026	0.010	17.820	0.635	0.635	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.812	-0.907	20.333	-13.143	-13.143	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.040	0.007	21.734	-0.424	-0.424	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.891	-0.930	16.653	-16.059	-16.059	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.026	0.000	17.187	-0.949	-0.949	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.073	-0.051	17.842	-0.740	-0.740	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.910	0.969	14.024	17.104	17.104	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.034	0.003	12.501	-0.608	-0.608	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.015	-0.007	15.174	-0.694	-0.694	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.067	-0.049	16.936	-0.366	-0.366	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.020	0.017	14.446	-1.016	-1.016	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.023	0.018	11.389	-0.390	-0.390	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.033	-0.020	14.323	0.397	0.397	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.024	0.003	16.676	0.502	0.502	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.053	0.024	13.583	0.434	0.434	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.009	-0.021	13.801	0.153	0.153	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.037	-0.026	15.947	0.938	0.938	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.005	0.025	14.033	0.569	0.569	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.001	-0.003	12.398	0.557	0.557	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.029	-0.031	16.486	1.430	1.430	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.004	0.005	19.779	0.884	0.884	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.071	-0.027	15.692	0.791	0.791	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.038	-0.011	20.239	0.155	0.155	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.020	-0.019	14.710	0.007	0.007	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.036	-0.037	15.907	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.027	-0.007	6.971	4.485	4.485	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.798	0.862	11.230	19.873	19.873	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.829	-0.915	6.569	-39.542	-39.542	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.012	0.016	7.441	-5.552	-5.552	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.908	0.941	4.425	50.366	50.485	-0.001	-0.002	-0.116	0.000
125	A	133	PRO	0	0.022	0.020	6.320	-4.268	-4.268	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.777	-0.891	2.657	-46.772	-45.686	0.234	-0.431	-0.889	-0.001
127	A	135	ASN	0	-0.128	-0.053	1.888	-64.141	-62.274	8.851	-5.050	-5.669	-0.064
128	A	136	LEU	0	-0.057	-0.024	3.419	11.204	11.440	0.006	0.004	-0.246	0.000
129	A	137	LEU	0	0.018	0.004	2.172	-4.154	-3.272	7.731	-1.654	-6.959	0.001
130	A	138	LEU	0	-0.006	0.017	6.052	4.270	4.270	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.792	-0.893	5.528	-19.429	-19.429	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.862	-0.944	7.496	-17.006	-17.006	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.839	0.923	8.444	14.521	14.521	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.801	-0.896	9.458	-19.635	-19.635	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.128	-0.055	10.875	0.434	0.434	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.028	0.011	10.113	-1.404	-1.404	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.810	0.896	6.394	23.147	23.147	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.026	-0.013	7.216	-4.670	-4.670	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.037	-0.036	3.303	4.777	5.884	0.022	-0.319	-0.809	-0.001
140	A	148	ASP	-1	-0.831	-0.843	1.850	-114.761	-114.441	10.579	-5.580	-5.320	-0.069
141	A	149	PHE	0	0.033	-0.001	4.927	4.364	4.468	-0.001	-0.010	-0.093	0.000
142	A	150	GLY	0	0.007	0.008	7.410	3.818	3.818	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.006	-0.007	9.188	3.753	3.753	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.038	0.067	11.017	2.391	2.391	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.070	-0.044	12.722	1.284	1.284	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.004	0.015	16.463	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.026	-0.013	19.222	0.327	0.327	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.888	0.956	21.701	13.967	13.967	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.006	-0.003	23.870	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.003	-0.002	26.212	0.280	0.280	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.000	-0.003	27.996	0.034	0.034	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.959	0.992	29.042	10.132	10.132	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.849	-0.918	25.257	-12.888	-12.888	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.850	0.922	24.281	12.773	12.773	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.037	0.030	24.208	-0.503	-0.503	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.046	-0.015	18.579	-0.221	-0.221	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.035	0.003	22.010	0.154	0.154	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.904	0.963	14.453	20.376	20.376	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.054	0.039	18.102	-0.314	-0.314	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.148	-0.073	13.057	-0.468	-0.468	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.125	0.071	10.668	0.947	0.947	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.003	-0.007	8.338	-1.285	-1.285	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.009	-0.002	10.776	0.625	0.625	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.070	0.042	12.154	0.756	0.756	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.057	0.009	9.956	0.823	0.823	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.078	-0.023	13.568	0.386	0.386	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.049	0.017	15.602	0.791	0.791	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.038	0.021	19.082	0.032	0.032	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.794	-0.900	22.072	-14.205	-14.205	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.028	-0.007	16.657	0.342	0.342	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.007	0.001	18.910	0.092	0.092	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.897	0.959	22.129	12.062	12.062	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.872	0.936	24.868	11.760	11.760	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.984	0.996	24.909	10.775	10.775	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.963	-0.995	25.166	-11.620	-11.620	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.000	-0.001	19.455	0.274	0.274	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.001	-0.023	23.624	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.013	-0.010	19.116	-0.419	-0.419	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.884	-0.949	18.991	-14.616	-14.616	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.023	0.008	19.446	-0.646	-0.646	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.030	0.026	16.073	-0.202	-0.202	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.699	-0.827	14.207	-22.787	-22.787	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.035	-0.009	15.559	-0.726	-0.726	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.015	0.000	16.763	0.369	0.369	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.014	0.009	12.345	-0.510	-0.510	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.034	-0.011	13.736	-1.215	-1.215	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.030	0.021	14.759	0.215	0.215	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.030	-0.005	14.103	0.392	0.392	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.038	0.007	10.628	-0.259	-0.259	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.037	-0.009	13.310	0.129	0.129	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.016	-0.026	16.604	0.983	0.983	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.000	0.005	13.524	0.593	0.593	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.036	-0.017	13.801	0.119	0.119	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.014	-0.008	15.992	0.794	0.794	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.008	0.008	18.819	0.834	0.834	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.064	0.048	16.465	0.458	0.458	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.872	-0.936	16.601	-15.101	-15.101	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.022	-0.016	12.310	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.002	0.001	16.736	0.737	0.737	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.042	0.000	18.536	1.299	1.299	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.859	-0.917	17.406	-17.524	-17.524	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.004	0.018	16.905	-0.574	-0.574	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.017	0.024	18.367	0.886	0.886	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.034	-0.088	21.472	0.379	0.379	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.936	-0.985	23.968	-11.166	-11.166	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.036	-0.014	26.094	0.183	0.183	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.031	0.015	22.867	-0.065	-0.065	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.029	0.001	25.182	0.238	0.238	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.791	-0.901	23.263	-12.822	-12.822	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.039	-0.022	23.211	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.037	-0.031	24.949	0.365	0.365	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.794	-0.902	27.815	-10.616	-10.616	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.071	-0.029	25.131	0.297	0.297	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.896	0.959	27.154	11.936	11.936	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.969	-0.982	29.508	-9.336	-9.336	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.873	0.930	30.856	10.324	10.324	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.884	0.973	30.851	10.129	10.129	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.020	-0.027	28.288	-0.187	-0.187	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.035	-0.010	29.800	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.022	-0.005	28.391	0.230	0.230	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.028	0.044	24.262	0.137	0.137	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.067	0.016	20.975	0.252	0.252	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.002	-0.026	21.499	0.079	0.079	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.870	0.957	25.763	10.404	10.404	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.752	0.857	21.595	15.158	15.158	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.038	0.003	21.704	-0.152	-0.152	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.792	-0.900	25.472	-10.395	-10.395	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.010	-0.028	27.524	-0.134	-0.134	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.088	-0.038	28.711	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.062	0.034	23.479	0.011	0.011	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.024	0.021	24.558	-0.323	-0.323	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.029	-0.021	26.233	0.007	0.007	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.027	-0.004	22.155	0.125	0.125	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.019	0.003	19.900	-0.126	-0.126	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.014	-0.015	23.565	-0.152	-0.152	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.764	0.878	26.193	11.705	11.705	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.017	0.005	19.636	0.038	0.038	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.021	0.007	19.136	-0.270	-0.270	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.002	0.010	22.958	0.566	0.566	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.886	-0.955	25.004	-11.909	-11.909	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.014	-0.013	25.965	-0.440	-0.440	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.056	0.019	24.275	0.095	0.095	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.042	-0.033	25.876	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.029	28.915	0.265	0.265	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.690	0.846	21.272	14.492	14.492	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.014	0.015	23.802	0.188	0.188	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.066	0.027	24.054	-0.601	-0.601	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.079	0.016	19.155	0.249	0.249	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.019	-0.023	23.186	0.140	0.140	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.824	-0.915	26.566	-10.465	-10.465	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.001	0.012	20.942	0.221	0.221	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.921	0.962	22.566	13.702	13.702	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.866	0.947	25.747	10.684	10.684	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.793	-0.875	26.146	-11.627	-11.627	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.974	0.976	28.293	9.852	9.852	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.027	-0.022	20.603	0.103	0.103	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.040	0.018	20.830	-0.467	-0.467	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.071	-0.047	25.196	-0.175	-0.175	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.912	0.976	27.784	11.210	11.210	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.027	-0.008	27.766	-0.351	-0.351	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.917	-0.947	24.600	-11.483	-11.483	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1:C72)