FMO DATABASE

FMODB ID: XY72X

Calculation Name: 2WMR-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

ligand 3-letter code: ZYR

PDB ID: 2WMR

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3699939.66552
FMO2-HF: Nuclear repulsion	3592681.1938
FMO2-HF: Total energy	-107258.471719
FMO2-MP2: Total energy	-107568.495259

3D Structure

Snapshot

Ligand structure

ZYR

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.
-64.955	-72.927	73.445	-26.717	-38.755	0.015

Interactive mode: IFIE and PIEDA for fragment #262(A:1271:ZYR)

Summations of interaction energy for fragment #262(A:1271:ZYR)

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.
-64.955	-72.927	73.445	-26.717	-38.755	-0.015

Interaction energy analysis for fragmet #262(A:1271:ZYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.021

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	0.749	0.855	10.252	-0.548	-0.548	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.761	-0.861	14.411	0.383	0.383	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.017	-0.021	11.436	0.140	0.140	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.010	0.012	10.050	-0.137	-0.137	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.009	0.003	7.216	-0.514	-0.514	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.017	0.008	6.298	0.681	0.681	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.091	-0.047	2.047	-2.045	-0.578	4.443	-1.103	-4.806	0.010
8	A	16	GLY	0	0.077	0.035	2.465	-6.082	-4.936	3.021	-1.142	-3.025	-0.015
9	A	17	GLU	-1	-0.897	-0.942	3.422	-1.067	-0.954	0.024	0.106	-0.243	0.000
10	A	18	GLY	0	0.026	0.020	6.798	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.021	-0.021	9.307	0.252	0.252	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.086	-0.062	11.045	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.035	-0.001	10.354	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.881	-0.913	7.540	0.478	0.478	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.078	-0.049	3.056	-1.572	0.104	1.561	-0.634	-2.603	0.004
16	A	24	GLN	0	-0.012	-0.006	5.692	-0.898	-0.898	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.003	0.011	5.559	0.543	0.543	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.024	-0.015	7.005	-0.643	-0.643	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.068	0.031	9.211	0.151	0.151	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.057	-0.019	11.884	-0.163	-0.163	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.926	0.964	14.405	-0.355	-0.355	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.047	-0.018	17.552	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.005	-0.009	14.965	0.004	0.004	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.914	-0.967	14.950	0.550	0.550	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.986	-0.988	11.108	0.496	0.496	0.000	0.000	0.000	0.000
26	A	34	ALA	0	-0.001	-0.003	8.072	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.050	-0.034	5.485	-0.205	-0.205	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.042	0.029	2.740	-0.107	0.582	2.566	-0.983	-2.272	0.005
29	A	37	VAL	0	-0.028	-0.017	4.592	-1.254	-1.091	0.000	-0.032	-0.131	0.000
30	A	38	LYS	1	0.950	0.991	5.420	-3.066	-3.066	0.000	0.000	0.000	0.000
31	A	39	ILE	0	0.003	-0.003	7.220	-0.500	-0.500	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.041	0.051	10.721	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.830	-0.948	12.996	0.184	0.184	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.058	-0.029	16.648	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.866	0.922	19.248	-0.242	-0.242	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.941	0.983	17.954	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.030	0.001	18.700	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.058	0.029	20.528	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.871	-0.932	22.293	0.066	0.066	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.058	-0.033	19.179	0.002	0.002	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.039	0.008	18.637	0.036	0.036	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.965	-0.964	18.821	0.163	0.163	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.090	-0.055	15.072	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.094	0.035	11.958	0.012	0.012	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.953	0.965	14.219	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.943	0.972	16.210	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.812	-0.903	8.545	1.391	1.391	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.009	-0.002	11.582	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.099	-0.045	12.669	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.058	0.004	12.325	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.013	-0.001	8.031	-0.212	-0.212	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.874	0.959	11.076	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.072	-0.034	13.697	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.040	0.003	10.351	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.057	-0.050	12.316	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.047	0.026	12.055	0.030	0.030	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.920	-0.947	11.333	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.007	-0.008	11.397	0.033	0.033	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.056	-0.016	8.791	0.057	0.057	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.015	0.016	2.536	-1.035	-0.309	0.529	-0.317	-0.938	0.000
61	A	69	LYS	1	0.930	0.960	5.722	0.395	0.395	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.022	0.021	5.436	-0.830	-0.830	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.000	0.002	6.053	0.133	0.133	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.051	-0.025	9.264	0.133	0.133	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.020	-0.009	9.923	0.010	0.010	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.922	0.963	12.200	-0.277	-0.277	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.927	0.973	14.446	-0.173	-0.173	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.828	-0.839	17.129	0.276	0.276	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.041	0.011	19.289	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.070	-0.034	20.392	0.024	0.024	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.001	0.004	15.812	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.021	-0.010	12.976	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	81	TYR	0	-0.004	-0.059	11.143	0.096	0.096	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.018	-0.019	7.568	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.030	-0.006	6.773	0.348	0.348	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.012	-0.010	2.248	-1.134	-0.348	1.988	-0.833	-1.941	0.002
77	A	85	GLU	-1	-0.763	-0.885	3.712	-2.982	-0.404	0.015	-1.210	-1.382	-0.005
78	A	86	TYR	0	0.000	0.018	1.576	-18.564	-33.779	33.566	-12.929	-5.422	-0.056
79	A	87	CYS	0	-0.047	-0.030	1.737	-7.907	-16.356	17.712	-4.818	-4.445	0.046
80	A	88	SER	0	0.016	-0.003	3.034	-0.708	0.959	0.177	-0.248	-1.596	-0.004
81	A	89	GLY	0	0.015	0.021	5.596	-1.174	-1.174	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.014	0.005	2.370	-1.768	-1.552	1.866	-0.973	-1.109	0.001
83	A	91	GLU	-1	-0.864	-0.952	3.404	-8.511	-6.949	0.088	-0.092	-1.558	-0.007
84	A	92	LEU	0	0.004	-0.005	4.440	0.352	0.437	0.000	-0.014	-0.071	0.000
85	A	93	PHE	0	-0.019	-0.007	7.528	0.398	0.398	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.874	-0.933	6.078	-3.014	-3.014	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.691	0.826	8.325	0.435	0.435	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.072	-0.028	11.333	0.194	0.194	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.915	-0.942	13.782	-0.458	-0.458	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.005	-0.014	15.480	0.050	0.050	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.965	-0.993	17.905	-0.270	-0.270	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.042	-0.012	19.858	0.050	0.050	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.028	-0.015	17.617	0.031	0.031	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.043	-0.016	13.246	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.020	0.011	17.971	0.023	0.023	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.828	-0.923	19.723	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.014	-0.010	21.276	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.871	-0.929	16.213	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.032	0.009	16.933	0.003	0.003	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.087	-0.065	17.992	0.012	0.012	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.895	0.954	14.261	-0.157	-0.157	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.020	-0.005	12.157	0.021	0.021	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.031	0.005	15.519	0.014	0.014	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.055	-0.037	17.929	0.016	0.016	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.023	0.019	14.043	0.022	0.022	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.034	0.025	13.778	0.017	0.017	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.021	-0.019	16.029	0.017	0.017	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.064	-0.012	17.361	0.007	0.007	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.069	0.028	14.293	0.003	0.003	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.008	-0.005	15.059	0.009	0.009	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.039	-0.029	17.223	0.005	0.005	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.024	0.034	14.060	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.004	0.005	12.742	0.004	0.004	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.027	-0.022	16.835	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.014	0.013	20.322	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.084	-0.037	16.049	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.030	-0.016	19.993	0.009	0.009	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.002	-0.010	14.870	0.009	0.009	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.042	-0.026	17.944	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.018	-0.004	9.678	-0.126	-0.126	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.803	0.873	14.611	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.825	-0.923	11.899	-0.239	-0.239	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.023	0.014	11.996	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.917	0.955	9.529	0.668	0.668	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.001	-0.002	9.747	0.065	0.065	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.790	-0.891	6.176	-1.336	-1.336	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.116	-0.044	4.916	-0.796	-0.541	-0.001	-0.006	-0.248	0.000
128	A	136	LEU	0	-0.086	-0.046	7.088	0.637	0.637	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.031	0.011	2.643	-3.740	-1.907	5.837	-1.250	-6.421	0.002
130	A	138	LEU	0	-0.006	0.009	5.398	0.016	0.016	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.793	-0.879	5.805	2.212	2.212	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.866	-0.950	7.630	1.298	1.298	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.837	0.923	10.200	-0.695	-0.695	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.749	-0.855	10.562	0.145	0.145	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.157	-0.095	11.151	-0.301	-0.301	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.025	0.021	9.740	0.209	0.209	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.771	0.878	6.724	-0.366	-0.366	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.010	-0.009	8.153	0.052	0.052	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.026	0.006	3.720	-0.581	0.149	0.053	-0.239	-0.544	0.002
140	A	148	ASP	-1	-0.843	-0.906	5.563	0.920	0.920	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.045	-0.003	7.164	-0.569	-0.569	0.000	0.000	0.000	0.000
142	A	150	GLY	0	-0.005	0.013	9.995	-0.177	-0.177	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.016	-0.003	11.823	-0.134	-0.134	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.021	0.044	13.392	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.119	-0.075	15.083	0.005	0.005	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.015	0.004	18.563	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.029	-0.004	20.798	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.880	0.944	23.171	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.017	0.001	23.543	0.005	0.005	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.001	0.003	26.136	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.001	-0.005	27.992	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.933	0.978	29.130	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.855	-0.923	27.549	0.009	0.009	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.854	0.919	25.864	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.019	0.025	26.794	0.002	0.002	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.034	-0.010	22.246	0.010	0.010	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.023	-0.007	25.875	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.902	0.965	20.555	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.027	0.022	22.928	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.067	-0.030	17.469	0.023	0.023	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.082	0.051	15.941	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.007	-0.004	13.995	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.008	-0.011	16.400	0.007	0.007	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.066	0.038	17.021	0.029	0.029	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.042	0.004	13.343	0.030	0.030	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.030	-0.005	17.930	0.044	0.044	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.011	0.002	20.502	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.048	0.020	23.707	0.006	0.006	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.802	-0.897	26.477	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.049	-0.011	21.735	0.010	0.010	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.017	0.003	24.443	0.004	0.004	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.865	0.948	27.671	0.103	0.103	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.890	0.957	30.107	0.055	0.055	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.969	0.980	29.960	0.015	0.015	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.933	-0.982	29.449	0.003	0.003	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.017	-0.006	23.764	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.010	-0.019	27.373	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.042	0.001	22.004	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.874	-0.939	22.614	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.017	-0.005	23.069	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.017	0.027	20.394	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.707	-0.852	18.133	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.039	-0.007	19.440	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.004	-0.007	21.009	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.003	0.012	16.852	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.017	-0.001	17.240	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.021	0.017	18.301	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.018	-0.004	17.496	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.044	0.016	13.745	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.049	-0.016	16.364	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.021	-0.032	18.957	0.009	0.009	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.007	0.007	15.740	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.042	-0.015	14.564	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.023	-0.014	16.952	0.021	0.021	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.002	0.011	20.052	0.022	0.022	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.054	0.038	17.526	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.870	-0.933	18.582	-0.335	-0.335	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.025	-0.020	15.562	0.026	0.026	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.003	-0.003	19.748	0.018	0.018	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.023	0.002	22.227	0.030	0.030	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.850	-0.916	21.623	-0.309	-0.309	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.049	-0.044	21.523	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.016	0.022	22.992	0.011	0.011	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.059	-0.038	26.005	0.021	0.021	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.809	-0.931	29.185	-0.109	-0.109	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.111	-0.040	30.437	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.007	0.012	27.513	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.024	0.010	30.102	0.009	0.009	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.786	-0.904	27.032	-0.199	-0.199	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.047	-0.029	27.448	0.009	0.009	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.040	-0.031	28.993	0.014	0.014	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.795	-0.903	31.514	-0.133	-0.133	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.075	-0.033	28.727	0.005	0.005	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.835	0.918	31.067	0.117	0.117	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.953	-0.972	33.265	-0.096	-0.096	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.873	0.935	34.041	0.087	0.087	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.894	0.974	33.899	0.119	0.119	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.032	-0.026	31.688	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.017	0.009	32.059	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.014	-0.011	31.200	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.010	0.024	26.664	0.012	0.012	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.071	0.023	23.505	0.009	0.009	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.008	-0.017	24.631	0.003	0.003	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.893	0.953	28.036	0.182	0.182	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.778	0.904	23.049	0.313	0.313	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.032	0.006	23.834	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.805	-0.909	26.778	-0.085	-0.085	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.004	-0.024	28.758	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.106	-0.045	29.811	0.005	0.005	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.074	0.029	24.777	0.006	0.006	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.047	0.031	26.801	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.016	-0.008	28.392	0.002	0.002	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.025	-0.009	24.498	0.007	0.007	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.019	0.005	22.654	0.005	0.005	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.037	-0.024	26.588	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.785	0.893	29.425	0.070	0.070	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.006	0.008	23.083	0.008	0.008	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.009	0.014	22.810	0.004	0.004	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.012	0.011	26.713	0.002	0.002	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.850	-0.944	29.236	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.005	-0.010	30.484	0.005	0.005	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.038	0.013	28.847	0.002	0.002	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.055	-0.037	30.267	0.006	0.006	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.060	-0.022	33.181	0.003	0.003	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.694	0.840	25.486	0.085	0.085	0.000	0.000	0.000	0.000
246	A	254	ILE	0	0.000	0.024	27.233	0.007	0.007	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.059	0.021	27.518	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.115	0.035	21.554	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.035	-0.027	25.702	0.001	0.001	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.872	-0.947	28.147	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.032	-0.012	24.137	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.904	0.956	22.507	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.909	0.973	27.725	0.025	0.025	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.783	-0.886	28.256	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.945	0.964	29.720	0.061	0.061	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.017	-0.004	21.337	0.008	0.008	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.033	0.024	22.291	0.003	0.003	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.044	-0.030	26.076	0.012	0.012	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.902	0.973	28.217	0.072	0.072	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.010	0.007	27.331	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.918	-0.947	24.282	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1271:ZYR)