FMO DATABASE

FMODB ID: XYR2P

Calculation Name: 2YDJ-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 5-(3-fluorophenyl)-n-[(3s)-3-piperidyl]-3-ureido-thiophene-2-carboxamide

ligand 3-letter code: YDJ

PDB ID: 2YDJ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3738062.407614
FMO2-HF: Nuclear repulsion	3630249.369154
FMO2-HF: Total energy	-107813.038459
FMO2-MP2: Total energy	-108124.752313

3D Structure

Snapshot

Ligand structure

YDJ

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.
-370.953	-335.361	70.800	-38.258	-68.136	0.192

Interactive mode: IFIE and PIEDA for fragment #262(A:1270:YDJ)

Summations of interaction energy for fragment #262(A:1270:YDJ)

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.
-370.953	-335.361	70.8	-38.258	-68.136	-0.192

Interaction energy analysis for fragmet #262(A:1270:YDJ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.902

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	0.788	0.880	11.354	13.781	13.781	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.757	-0.852	14.593	-12.404	-12.404	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.017	-0.006	11.278	-0.310	-0.310	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.008	0.001	9.872	0.445	0.445	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.018	0.000	5.154	1.166	1.166	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.041	0.029	6.730	0.271	0.271	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.077	-0.036	2.446	-4.482	-0.425	5.386	-1.852	-7.591	0.017
8	A	16	GLY	0	0.045	0.013	2.621	-12.401	-9.259	1.057	-1.359	-2.840	-0.016
9	A	17	GLU	-1	-0.917	-0.960	4.769	-21.114	-20.982	0.000	-0.016	-0.116	0.000
10	A	18	GLY	0	-0.006	-0.016	5.149	-3.154	-3.154	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.000	0.002	6.061	2.033	2.033	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.051	-0.016	2.747	-1.451	0.683	2.389	-0.839	-3.684	-0.012
13	A	21	GLY	0	-0.018	-0.005	6.276	2.097	2.097	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.861	-0.922	5.318	-24.049	-24.049	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.038	-0.023	2.694	-3.303	0.376	1.791	-1.251	-4.220	0.012
16	A	24	GLN	0	-0.025	-0.012	5.466	1.277	1.277	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.031	0.022	5.491	0.522	0.522	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.019	-0.016	7.058	0.398	0.398	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.057	0.019	9.541	0.029	0.029	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.070	-0.040	12.197	0.787	0.787	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.859	0.896	14.892	12.295	12.295	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.036	-0.014	18.323	0.338	0.338	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.000	-0.003	15.672	0.146	0.146	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.906	-0.942	15.345	-11.804	-11.804	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.983	-0.981	10.823	-14.912	-14.912	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.018	0.011	8.064	-0.076	-0.076	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.044	-0.026	6.255	-0.139	-0.139	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.037	0.023	2.755	-1.298	0.104	2.049	-1.299	-2.151	0.015
29	A	37	VAL	0	-0.036	-0.030	4.888	-0.875	-0.688	0.000	-0.027	-0.160	0.000
30	A	38	LYS	1	0.909	0.986	3.715	46.010	46.528	0.002	-0.046	-0.474	0.000
31	A	39	ILE	0	-0.004	-0.006	7.154	2.468	2.468	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.012	-0.001	7.908	-1.454	-1.454	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.848	-0.925	10.319	-15.041	-15.041	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.039	-0.005	12.889	-0.544	-0.544	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.906	0.962	15.288	14.134	14.134	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.947	0.963	18.224	12.237	12.237	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.000	0.021	18.307	0.575	0.575	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.052	0.010	15.005	0.362	0.362	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.942	-0.955	17.989	-12.978	-12.978	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.006	0.018	14.873	-0.335	-0.335	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.062	-0.052	15.624	-0.845	-0.845	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.831	-0.917	16.457	-14.982	-14.982	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.001	0.016	12.031	0.537	0.537	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.118	0.053	9.505	-0.401	-0.401	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.808	0.888	12.236	14.567	14.567	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.905	0.955	14.059	18.856	18.856	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.820	-0.908	7.252	-34.343	-34.343	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.015	0.004	11.759	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.119	-0.058	13.187	0.780	0.780	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.054	0.008	12.739	0.856	0.856	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.013	-0.008	8.500	-0.094	-0.094	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.881	0.942	11.585	16.028	16.028	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.073	-0.020	14.454	0.852	0.852	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.055	-0.007	10.554	0.613	0.613	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.035	-0.037	12.802	-0.382	-0.382	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.022	0.007	12.083	0.124	0.124	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.900	-0.948	11.125	-16.365	-16.365	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.021	-0.012	10.711	0.438	0.438	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.059	-0.014	8.955	-1.716	-1.716	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.002	0.002	2.641	1.126	1.760	0.325	-0.211	-0.748	0.000
61	A	69	LYS	1	0.968	0.990	5.643	18.195	18.195	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.011	0.003	5.878	-0.958	-0.958	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.003	-0.006	6.476	1.441	1.441	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.011	-0.004	10.154	1.445	1.445	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.030	-0.017	10.917	-0.717	-0.717	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.933	0.958	13.204	15.153	15.153	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.903	0.967	15.540	13.559	13.559	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.878	-0.925	17.899	-13.014	-13.014	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.028	0.008	19.198	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.094	-0.083	18.413	0.022	0.022	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.110	0.071	13.587	-0.534	-0.534	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.062	-0.061	12.752	1.152	1.152	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.077	0.051	11.508	-1.289	-1.289	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.032	-0.033	8.119	1.623	1.623	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.020	-0.004	7.633	-0.781	-0.781	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.019	-0.004	3.240	-0.325	0.398	0.059	-0.176	-0.606	0.001
77	A	85	GLU	-1	-0.805	-0.905	4.016	-20.764	-20.109	0.001	-0.213	-0.444	0.000
78	A	86	TYR	0	0.009	0.007	1.916	-19.672	-15.742	8.996	-5.532	-7.394	-0.007
79	A	87	CYS	0	-0.034	-0.010	1.763	-8.944	-14.681	14.292	-4.307	-4.248	0.034
80	A	88	SER	0	0.004	-0.014	2.389	-8.676	-6.256	2.143	-1.515	-3.049	-0.021
81	A	89	GLY	0	0.039	0.026	2.509	-5.340	-3.621	1.335	-1.213	-1.841	-0.020
82	A	90	GLY	0	0.022	0.006	2.942	-1.439	0.140	1.692	-1.155	-2.115	0.003
83	A	91	GLU	-1	-0.856	-0.948	2.353	-93.424	-86.582	2.465	-3.606	-5.701	-0.057
84	A	92	LEU	0	-0.001	-0.017	5.583	5.042	5.042	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.050	-0.037	6.631	3.920	3.920	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.866	-0.924	6.034	-33.753	-33.753	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.730	0.863	6.789	27.301	27.301	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.076	-0.024	11.325	1.934	1.934	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.900	-0.942	13.904	-16.315	-16.315	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.003	-0.010	14.702	0.635	0.635	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.945	-0.974	17.534	-14.470	-14.470	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.063	-0.034	19.541	1.103	1.103	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.026	-0.009	17.200	0.262	0.262	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.035	-0.008	14.006	-0.511	-0.511	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.023	0.012	18.015	0.676	0.676	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.828	-0.929	20.390	-12.948	-12.948	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.018	-0.011	21.633	-0.424	-0.424	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.870	-0.921	16.496	-16.246	-16.246	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.008	-0.003	17.255	-0.961	-0.961	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.077	-0.075	17.878	-0.709	-0.709	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.904	0.957	13.848	17.327	17.327	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.003	-0.020	12.439	-0.646	-0.646	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.032	0.013	14.950	-0.658	-0.658	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.041	-0.032	16.853	-0.380	-0.380	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.019	-0.003	14.302	0.329	0.329	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.023	0.013	11.273	-0.412	-0.412	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.040	-0.028	14.216	0.539	0.539	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.044	-0.005	16.478	0.503	0.503	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.053	0.022	13.861	0.474	0.474	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.012	-0.006	13.779	0.130	0.130	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.030	-0.017	15.914	0.895	0.895	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.004	0.023	14.354	0.585	0.585	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.008	-0.007	12.199	0.498	0.498	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.037	-0.036	16.569	1.393	1.393	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.006	0.009	19.513	0.815	0.815	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.042	-0.015	16.289	0.732	0.732	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.049	-0.018	20.875	0.091	0.091	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.023	-0.012	14.483	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.030	-0.030	15.574	0.028	0.028	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.010	-0.017	6.564	4.582	4.582	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.822	0.882	10.939	19.662	19.662	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.866	-0.938	5.995	-41.318	-41.318	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.011	0.012	7.209	-5.530	-5.530	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.926	0.951	4.715	47.794	47.877	-0.001	-0.001	-0.081	0.000
125	A	133	PRO	0	0.022	0.015	6.269	-4.275	-4.275	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.781	-0.890	3.224	-45.430	-44.338	0.034	-0.422	-0.704	-0.002
127	A	135	ASN	0	-0.124	-0.057	1.935	-65.389	-63.134	9.721	-5.524	-6.452	-0.073
128	A	136	LEU	0	-0.065	-0.031	3.316	11.072	11.250	0.014	0.058	-0.251	0.000
129	A	137	LEU	0	0.013	0.020	2.323	-6.120	-2.998	4.661	-1.606	-6.177	0.010
130	A	138	LEU	0	-0.005	0.008	6.018	4.024	4.024	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.790	-0.886	5.526	-19.984	-19.984	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.809	-0.913	7.515	-17.878	-17.878	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.786	0.896	8.434	17.431	17.431	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.786	-0.879	9.409	-20.095	-20.095	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.110	-0.057	10.860	0.738	0.738	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.005	0.012	9.735	-1.278	-1.278	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.812	0.894	6.272	23.773	23.773	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.017	-0.011	7.413	-4.237	-4.237	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.043	0.014	3.277	7.368	8.155	0.012	-0.247	-0.552	0.000
140	A	148	ASP	-1	-0.812	-0.893	1.804	-103.430	-103.463	12.378	-5.890	-6.455	-0.076
141	A	149	PHE	0	0.051	0.014	4.857	2.777	2.869	-0.001	-0.009	-0.082	0.000
142	A	150	GLY	0	0.005	0.005	7.294	3.845	3.845	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.013	-0.001	8.246	3.378	3.378	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.036	0.052	10.845	2.234	2.234	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.111	-0.076	12.488	1.509	1.509	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.063	0.044	16.278	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.029	-0.018	19.043	0.374	0.374	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.898	0.960	21.619	13.904	13.904	0.000	0.000	0.000	0.000
149	A	157	TYR	0	-0.021	-0.008	23.953	-0.388	-0.388	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.072	0.037	26.624	-0.249	-0.249	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.013	-0.015	28.572	0.054	0.054	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.891	0.946	28.957	9.759	9.759	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.830	-0.899	25.079	-12.721	-12.721	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.813	0.913	20.241	14.789	14.789	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.028	0.022	24.036	-0.558	-0.558	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.072	-0.036	18.431	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.074	0.013	21.739	-0.184	-0.184	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.882	0.956	17.596	15.085	15.085	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.057	0.031	17.318	-0.502	-0.502	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.063	-0.024	12.524	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.092	0.048	10.231	0.829	0.829	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.001	0.009	8.717	-1.014	-1.014	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.026	0.001	11.108	0.302	0.302	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.082	0.045	12.776	0.604	0.604	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.042	0.007	10.148	0.621	0.621	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.077	-0.018	13.520	0.371	0.371	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.069	0.021	15.613	0.810	0.810	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.012	0.018	19.069	0.124	0.124	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.800	-0.900	21.874	-13.946	-13.946	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.027	-0.012	16.438	0.377	0.377	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.013	-0.004	19.015	0.164	0.164	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.899	0.962	22.239	12.990	12.990	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.903	0.959	24.915	11.527	11.527	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.919	0.943	25.020	10.275	10.275	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.920	-0.949	24.444	-11.390	-11.390	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.010	0.004	19.114	0.390	0.390	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.002	-0.017	23.124	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.028	0.000	18.754	-0.363	-0.363	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.886	-0.945	18.747	-14.537	-14.537	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.036	0.002	19.284	-0.651	-0.651	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.022	0.026	15.966	-0.156	-0.156	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.716	-0.833	14.188	-22.357	-22.357	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.018	0.000	15.369	-0.830	-0.830	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.018	0.011	16.643	0.427	0.427	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.020	0.002	12.286	-0.485	-0.485	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.036	-0.021	13.624	-1.174	-1.174	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.030	0.017	14.691	0.179	0.179	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.005	0.008	13.933	0.428	0.428	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.025	0.004	10.503	-0.278	-0.278	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.041	-0.011	13.158	0.232	0.232	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.013	-0.019	16.490	0.998	0.998	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.007	0.003	13.488	0.607	0.607	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.054	-0.020	13.713	0.075	0.075	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.021	-0.016	15.907	0.735	0.735	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.011	0.012	18.958	0.704	0.704	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.071	0.041	16.675	0.501	0.501	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.842	-0.893	17.546	-14.695	-14.695	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.036	-0.029	12.867	-0.122	-0.122	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.014	-0.003	16.917	0.717	0.717	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.042	0.001	18.899	1.225	1.225	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.847	-0.912	17.710	-17.399	-17.399	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.048	-0.052	17.397	-0.332	-0.332	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.022	0.023	18.384	0.848	0.848	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.066	-0.063	21.392	0.499	0.499	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.785	-0.892	24.605	-10.951	-10.951	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.038	-0.012	25.886	0.256	0.256	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.067	0.002	23.138	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.050	0.014	25.524	0.192	0.192	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.810	-0.912	23.644	-12.484	-12.484	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.077	-0.048	23.215	-0.116	-0.116	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.010	-0.019	25.200	0.177	0.177	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.825	-0.903	28.175	-10.377	-10.377	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.083	-0.029	25.082	0.273	0.273	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.785	0.877	27.591	11.350	11.350	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.986	-0.999	29.668	-9.405	-9.405	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.867	0.931	30.031	10.809	10.809	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.916	0.986	30.919	9.891	9.891	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.053	-0.042	28.214	-0.216	-0.216	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.028	0.016	29.824	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.019	-0.013	28.922	0.143	0.143	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.008	0.010	24.729	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.086	0.034	21.057	0.216	0.216	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.015	-0.009	21.434	0.033	0.033	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.914	0.967	25.849	10.789	10.789	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.751	0.862	21.801	14.857	14.857	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.046	0.000	21.755	-0.165	-0.165	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.791	-0.898	25.642	-10.325	-10.325	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.018	-0.034	27.582	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.059	-0.020	28.732	0.004	0.004	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.046	0.026	23.500	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.026	0.019	24.615	-0.325	-0.325	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.012	-0.017	26.254	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.043	-0.012	22.121	0.134	0.134	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.036	0.011	19.946	-0.129	-0.129	0.000	0.000	0.000	0.000
235	A	243	HIS	0	0.010	0.000	23.560	-0.135	-0.135	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.778	0.900	26.205	11.525	11.525	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.022	0.002	19.580	0.042	0.042	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.034	0.007	19.134	-0.237	-0.237	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.001	0.011	22.864	0.568	0.568	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.834	-0.930	24.882	-11.870	-11.870	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.018	-0.019	25.845	-0.391	-0.391	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.047	0.022	24.282	0.086	0.086	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.021	-0.022	25.884	-0.093	-0.093	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.061	-0.026	29.053	0.249	0.249	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.703	0.836	21.203	14.189	14.189	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.024	0.011	23.756	0.171	0.171	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.067	0.025	23.923	-0.614	-0.614	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.082	0.023	19.009	0.215	0.215	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.036	-0.033	23.126	0.139	0.139	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.863	-0.941	26.533	-10.432	-10.432	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.008	-0.001	20.858	0.213	0.213	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.889	0.954	21.955	13.932	13.932	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.930	0.989	25.922	10.405	10.405	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.785	-0.872	26.192	-11.482	-11.482	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.962	0.970	28.340	9.647	9.647	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.016	-0.008	20.806	0.102	0.102	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.038	0.013	20.685	-0.499	-0.499	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.052	-0.036	25.232	-0.308	-0.308	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.898	0.966	27.777	11.145	11.145	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.021	0.002	27.544	-0.370	-0.370	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.916	-0.939	24.606	-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:1270:YDJ)