FMO DATABASE

FMODB ID: XVY1P

Calculation Name: 2YDI-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-[4-(2-dimethylaminoethyloxy)phenyl]-2-ureido-thiophene-3-carboxamide

ligand 3-letter code: YDI

PDB ID: 2YDI

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3725997.399121
FMO2-HF: Nuclear repulsion	3618245.376103
FMO2-HF: Total energy	-107752.023018
FMO2-MP2: Total energy	-108063.498449

3D Structure

Snapshot

Ligand structure

YDI

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.
-274.564	-247.375	43.669	-21.050	-49.806	0.013

Interactive mode: IFIE and PIEDA for fragment #262(A:1282:YDI)

Summations of interaction energy for fragment #262(A:1282:YDI)

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.
-274.564	-247.375	43.669	-21.05	-49.806	-0.013

Interaction energy analysis for fragmet #262(A:1282:YDI)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.987 / q_NPA : 1.004

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	0.764	0.865	11.173	13.997	13.997	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.834	-0.900	14.970	-13.693	-13.693	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.048	-0.031	11.162	-0.626	-0.626	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.014	0.001	9.673	0.407	0.407	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.017	0.013	4.333	0.525	0.790	-0.001	-0.009	-0.255	0.000
6	A	14	THR	0	0.042	0.035	7.229	1.110	1.110	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.076	-0.040	2.724	-6.905	-4.135	6.317	-1.583	-7.504	0.016
8	A	16	GLY	0	0.028	0.014	2.961	-13.570	-10.530	0.568	-1.325	-2.283	-0.005
9	A	17	GLU	-1	-0.930	-0.969	4.088	-16.728	-16.552	0.003	-0.005	-0.174	0.000
10	A	18	GLY	0	0.016	0.005	6.488	-1.418	-1.418	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.025	-0.011	8.460	0.907	0.907	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.013	-0.015	3.844	2.027	2.227	0.000	-0.032	-0.168	0.000
13	A	21	GLY	0	-0.054	-0.033	9.353	0.928	0.928	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.873	-0.920	7.024	-18.336	-18.336	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.021	-0.006	2.611	-2.892	0.449	1.621	-1.529	-3.434	0.021
16	A	24	GLN	0	-0.021	-0.019	5.577	-2.340	-2.191	-0.001	-0.002	-0.146	0.000
17	A	25	LEU	0	0.020	0.015	5.887	1.550	1.550	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.036	-0.022	7.564	0.419	0.419	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.066	0.032	9.646	-0.339	-0.339	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.070	-0.025	12.277	1.244	1.244	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.997	0.982	14.947	11.241	11.241	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.056	-0.021	18.398	0.233	0.233	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.027	-0.010	15.654	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.928	-0.954	15.152	-16.045	-16.045	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.959	-0.973	10.857	-16.330	-16.330	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.009	0.009	7.900	0.214	0.214	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.022	-0.017	6.279	0.154	0.154	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.034	0.024	2.889	-2.062	-0.500	1.386	-1.062	-1.886	0.012
29	A	37	VAL	0	-0.042	-0.032	5.005	-0.404	-0.259	-0.001	-0.013	-0.131	0.000
30	A	38	LYS	1	0.870	0.936	5.775	16.321	16.321	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.010	-0.005	7.176	0.735	0.735	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.010	-0.005	10.096	-0.292	-0.292	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.829	-0.929	12.294	-11.063	-11.063	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.043	-0.057	15.826	0.088	0.088	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.942	0.972	17.957	9.695	9.695	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.953	0.989	12.477	14.244	14.244	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.001	-0.004	18.080	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.002	0.005	19.670	0.004	0.004	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.855	-0.922	21.018	-9.337	-9.337	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.070	-0.011	15.909	-0.321	-0.321	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.029	0.004	17.392	-0.246	-0.246	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.827	-0.892	19.260	-9.582	-9.582	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.018	0.005	15.671	0.066	0.066	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.011	0.005	11.579	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.822	0.896	14.426	9.299	9.299	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.910	0.954	16.656	11.088	11.088	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.792	-0.878	8.889	-15.492	-15.492	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.012	-0.003	11.981	-0.322	-0.322	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.105	-0.052	13.173	0.031	0.031	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.060	0.016	12.623	0.198	0.198	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.025	-0.002	8.134	-0.793	-0.793	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.879	0.944	11.268	10.797	10.797	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.071	-0.016	14.081	0.336	0.336	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.040	-0.002	9.738	0.277	0.277	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.072	-0.064	12.068	-0.699	-0.699	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.069	0.043	11.667	0.124	0.124	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.867	-0.923	10.811	-15.121	-15.121	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.016	-0.016	10.688	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.071	-0.032	8.888	-0.301	-0.301	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.004	0.012	2.723	-0.511	0.201	0.306	-0.236	-0.782	0.000
61	A	69	LYS	1	0.900	0.972	5.450	15.430	15.430	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.001	-0.002	5.784	-0.793	-0.793	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.002	-0.020	6.669	0.635	0.635	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.007	0.007	10.128	0.827	0.827	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.081	-0.050	10.934	-0.294	-0.294	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.922	0.988	13.245	13.052	13.052	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.924	0.960	15.555	9.653	9.653	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.897	-0.952	18.180	-10.837	-10.837	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.013	0.010	20.379	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.038	-0.030	20.472	0.037	0.037	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.034	0.043	14.965	-0.243	-0.243	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.003	-0.002	13.774	0.159	0.159	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.032	0.022	11.720	-0.596	-0.596	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.012	-0.024	8.088	0.502	0.502	0.000	0.000	0.000	0.000
75	A	83	PHE	0	0.000	0.002	7.604	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.005	-0.007	3.230	-0.203	0.559	0.081	-0.216	-0.627	0.001
77	A	85	GLU	-1	-0.752	-0.869	4.027	-20.162	-19.662	0.001	-0.163	-0.337	0.000
78	A	86	TYR	0	0.005	0.006	1.880	-19.796	-16.662	10.610	-5.681	-8.063	-0.018
79	A	87	CYS	0	-0.024	0.000	1.860	-8.962	-12.287	9.674	-2.385	-3.963	0.024
80	A	88	SER	0	0.038	0.002	2.478	-11.903	-8.542	2.279	-1.864	-3.776	-0.024
81	A	89	GLY	0	0.015	0.011	2.407	-25.397	-20.906	2.572	-2.997	-4.065	-0.041
82	A	90	GLY	0	-0.021	-0.021	2.732	-14.112	-10.574	4.772	-3.384	-4.925	-0.005
83	A	91	GLU	-1	-0.880	-0.957	3.585	-34.070	-35.125	0.253	2.768	-1.966	0.001
84	A	92	LEU	0	-0.007	-0.017	5.962	-2.188	-2.188	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.032	-0.018	8.225	1.900	1.900	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.884	-0.942	4.621	-44.628	-44.427	-0.001	-0.007	-0.194	0.000
87	A	95	ARG	1	0.716	0.853	3.561	45.891	46.225	0.004	-0.048	-0.290	0.000
88	A	96	ILE	0	-0.064	-0.014	7.540	3.186	3.186	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.903	-0.952	10.937	-21.168	-21.168	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.021	-0.027	11.725	1.606	1.606	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.904	-0.944	14.910	-14.000	-14.000	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.034	0.001	15.778	1.034	1.034	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.033	-0.012	14.975	0.671	0.671	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.025	-0.007	11.100	-1.638	-1.638	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.017	0.008	13.521	1.449	1.449	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.809	-0.909	16.230	-13.563	-13.563	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.021	-0.002	18.144	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.862	-0.919	12.904	-20.964	-20.964	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.025	-0.002	14.743	-0.524	-0.524	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.090	-0.064	16.019	-0.093	-0.093	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.908	0.969	12.034	21.784	21.784	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.020	-0.007	9.393	0.298	0.298	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.011	-0.004	14.951	0.514	0.514	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.052	-0.039	18.285	0.169	0.169	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.007	0.011	14.107	-0.530	-0.530	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.026	0.015	13.814	0.289	0.289	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.035	-0.020	15.548	0.973	0.973	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.038	-0.004	16.415	0.672	0.672	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.060	0.025	13.713	0.465	0.465	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.000	-0.011	14.606	0.483	0.483	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.033	-0.019	16.602	0.703	0.703	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.002	0.017	14.078	0.659	0.659	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.002	-0.001	12.343	0.505	0.505	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.033	-0.033	16.451	0.767	0.767	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.006	0.004	19.936	0.547	0.547	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.064	-0.021	15.617	0.460	0.460	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.035	-0.009	20.245	0.162	0.162	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.014	-0.018	14.564	0.213	0.213	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.037	-0.037	17.439	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.017	-0.014	9.376	1.078	1.078	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.806	0.878	14.214	12.038	12.038	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.818	-0.897	10.785	-16.761	-16.761	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.019	0.017	11.166	-1.218	-1.218	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.904	0.935	8.760	20.631	20.631	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.002	0.006	10.134	-0.542	-0.542	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.811	-0.908	6.261	-24.994	-24.994	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.100	-0.041	5.274	-3.399	-3.399	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.071	-0.033	7.086	2.066	2.066	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.035	0.021	2.802	-5.712	-3.151	3.225	-1.180	-4.606	0.005
130	A	138	LEU	0	-0.008	0.008	5.766	3.580	3.580	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.804	-0.897	5.698	-28.374	-28.374	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.872	-0.952	6.963	-28.235	-28.235	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.847	0.929	7.999	20.882	20.882	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.791	-0.884	7.047	-33.802	-33.802	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.137	-0.070	9.074	3.017	3.017	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.035	0.021	9.772	-1.570	-1.570	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.780	0.874	6.282	22.753	22.753	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.010	-0.007	7.413	-1.270	-1.270	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.030	0.008	3.975	-0.836	-0.509	0.001	-0.097	-0.231	0.000
140	A	148	ASP	-1	-0.869	-0.920	5.421	-17.537	-17.537	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.018	-0.016	7.011	0.903	0.903	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.015	0.017	9.745	0.982	0.982	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.009	-0.009	11.483	0.953	0.953	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.031	0.056	12.952	0.659	0.659	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.095	-0.065	14.817	0.657	0.657	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.041	0.037	18.108	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.004	0.008	20.232	0.282	0.282	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.909	0.969	22.928	10.124	10.124	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.035	0.011	23.699	-0.230	-0.230	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.004	-0.005	26.108	0.132	0.132	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.006	-0.003	28.105	0.009	0.009	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.937	0.976	29.185	7.677	7.677	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.841	-0.901	26.802	-9.231	-9.231	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.782	0.885	22.467	9.887	9.887	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.036	0.022	26.488	-0.277	-0.277	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.071	-0.035	21.808	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.041	0.005	25.483	0.021	0.021	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.921	0.972	18.417	11.153	11.153	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.041	0.026	21.887	-0.163	-0.163	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.124	-0.070	16.729	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.101	0.064	14.690	0.258	0.258	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.007	-0.014	12.742	-0.252	-0.252	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.009	-0.001	15.306	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.063	0.037	16.621	0.365	0.365	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.050	0.007	13.676	0.097	0.097	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.069	-0.014	17.739	0.238	0.238	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.055	0.018	19.726	0.226	0.226	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.017	0.013	23.080	0.187	0.187	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.796	-0.903	25.833	-10.020	-10.020	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.011	-0.003	20.756	0.268	0.268	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.006	0.003	23.331	0.118	0.118	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.879	0.962	26.776	9.591	9.591	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.896	0.946	29.225	8.540	8.540	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.969	0.994	29.054	7.710	7.710	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.961	-0.991	28.837	-8.173	-8.173	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.006	-0.004	23.070	0.056	0.056	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.011	-0.030	27.033	0.088	0.088	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.010	-0.003	21.710	-0.215	-0.215	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.876	-0.941	22.073	-10.530	-10.530	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.009	-0.009	22.594	-0.430	-0.430	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.033	0.029	19.719	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.713	-0.837	17.663	-13.787	-13.787	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.033	-0.012	19.329	-0.568	-0.568	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.016	0.005	20.745	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.003	0.010	16.331	-0.387	-0.387	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.038	-0.014	17.600	-0.903	-0.903	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.029	0.016	18.586	-0.387	-0.387	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.028	-0.004	17.982	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.037	0.011	14.386	-0.514	-0.514	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.049	-0.012	17.075	-0.646	-0.646	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.018	-0.028	19.015	0.139	0.139	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.009	0.009	15.998	0.035	0.035	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.030	-0.012	13.669	-0.855	-0.855	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.022	-0.019	15.582	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.007	0.019	18.603	0.535	0.535	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.048	0.034	15.900	0.244	0.244	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.854	-0.929	16.807	-13.770	-13.770	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.023	-0.019	16.162	0.163	0.163	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.021	-0.006	20.489	0.394	0.394	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.045	0.005	22.704	0.685	0.685	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.852	-0.913	21.706	-12.837	-12.837	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.076	-0.059	21.334	-0.445	-0.445	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.001	0.030	22.716	0.384	0.384	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.050	-0.046	25.802	0.427	0.427	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.767	-0.874	28.863	-8.803	-8.803	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.087	-0.040	29.979	0.065	0.065	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.035	0.005	27.248	-0.116	-0.116	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.034	0.001	29.677	0.182	0.182	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.810	-0.903	27.495	-10.556	-10.556	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.083	-0.058	27.376	-0.085	-0.085	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.012	-0.019	29.221	0.170	0.170	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.821	-0.912	32.089	-9.124	-9.124	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.073	-0.033	29.124	0.099	0.099	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.767	0.859	31.662	9.086	9.086	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.964	-0.975	33.734	-7.988	-7.988	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.860	0.924	34.845	8.759	8.759	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.903	0.975	34.420	8.583	8.583	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.023	-0.024	31.106	-0.185	-0.185	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.025	-0.013	31.042	-0.147	-0.147	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.003	0.002	30.697	0.018	0.018	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.011	0.024	25.280	0.035	0.035	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.062	0.023	23.089	0.297	0.297	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.010	-0.021	24.713	-0.198	-0.198	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.922	0.969	27.039	9.998	9.998	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.754	0.860	20.693	14.756	14.756	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.039	0.006	22.536	-0.347	-0.347	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.794	-0.893	24.646	-10.557	-10.557	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.037	-0.043	26.715	0.059	0.059	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.122	-0.064	27.529	0.186	0.186	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.099	0.054	23.770	0.265	0.265	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.038	0.029	25.755	0.030	0.030	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.032	-0.020	27.700	0.236	0.236	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.035	-0.007	24.635	0.288	0.288	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.042	0.011	23.082	0.191	0.191	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.020	-0.017	27.187	0.217	0.217	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.778	0.894	30.167	10.323	10.323	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.011	0.005	23.496	0.183	0.183	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.015	0.008	23.094	0.069	0.069	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.003	0.014	26.982	0.343	0.343	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.801	-0.906	28.995	-9.124	-9.124	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.012	-0.013	29.953	-0.107	-0.107	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.052	0.015	28.005	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.035	-0.027	29.708	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.030	32.744	0.112	0.112	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.709	0.859	25.157	10.472	10.472	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.014	0.014	27.278	0.122	0.122	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.077	0.031	26.923	-0.349	-0.349	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.082	0.023	20.709	0.009	0.009	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.037	-0.032	24.989	-0.105	-0.105	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.865	-0.947	27.647	-9.055	-9.055	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.015	-0.003	23.901	0.046	0.046	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.936	0.970	22.641	11.471	11.471	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.908	0.984	26.991	9.066	9.066	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.783	-0.875	27.979	-10.651	-10.651	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.958	0.965	29.438	9.630	9.630	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.032	-0.026	20.284	0.244	0.244	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.049	0.030	22.421	-0.519	-0.519	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.056	-0.047	25.127	-0.346	-0.346	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.874	0.961	26.087	11.150	11.150	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.013	-0.008	25.280	-0.375	-0.375	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.910	-0.938	21.733	-13.558	-13.558	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1282:YDI)