FMO DATABASE

FMODB ID: PJV9P

Calculation Name: 2YDJ-B-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: B

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	-3739910.558459
FMO2-HF: Nuclear repulsion	3632097.074564
FMO2-HF: Total energy	-107813.483895
FMO2-MP2: Total energy	-108125.12823

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.
-368.264	-336.253	73.182	-37.937	-67.255	0.170

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

Summations of interaction energy for fragment #262(B: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.
-368.264	-336.253	73.182	-37.937	-67.255	-0.17

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.906

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	B	9	TRP	1	0.785	0.877	10.704	13.252	13.252	0.000	0.000	0.000	0.000
2	B	10	ASP	-1	-0.738	-0.832	14.893	-12.356	-12.356	0.000	0.000	0.000	0.000
3	B	11	LEU	0	0.001	-0.001	11.531	-0.246	-0.246	0.000	0.000	0.000	0.000
4	B	12	VAL	0	-0.025	-0.013	10.575	0.485	0.485	0.000	0.000	0.000	0.000
5	B	13	GLN	0	0.024	0.007	5.290	1.182	1.182	0.000	0.000	0.000	0.000
6	B	14	THR	0	0.034	0.027	6.538	0.404	0.404	0.000	0.000	0.000	0.000
7	B	15	LEU	0	-0.083	-0.042	2.646	-4.395	-0.340	5.108	-1.847	-7.317	0.017
8	B	16	GLY	0	0.039	0.013	2.795	-12.108	-8.921	0.884	-1.332	-2.739	-0.015
9	B	17	GLU	-1	-0.900	-0.963	4.755	-21.655	-21.516	0.000	-0.016	-0.122	0.000
10	B	18	GLY	0	-0.018	-0.014	5.134	-2.860	-2.860	0.000	0.000	0.000	0.000
11	B	19	ALA	0	-0.015	-0.007	6.054	2.580	2.580	0.000	0.000	0.000	0.000
12	B	20	TYR	0	-0.045	-0.017	2.525	-0.667	0.787	3.242	-0.820	-3.876	-0.010
13	B	21	GLY	0	-0.012	-0.005	6.792	2.356	2.356	0.000	0.000	0.000	0.000
14	B	22	GLU	-1	-0.837	-0.911	5.297	-24.145	-24.145	0.000	0.000	0.000	0.000
15	B	23	VAL	0	-0.035	-0.013	2.786	-3.429	0.498	1.207	-1.343	-3.791	0.015
16	B	24	GLN	0	-0.020	-0.010	5.545	1.025	1.025	0.000	0.000	0.000	0.000
17	B	25	LEU	0	0.033	0.023	5.716	0.659	0.659	0.000	0.000	0.000	0.000
18	B	26	ALA	0	-0.025	-0.014	7.192	0.330	0.330	0.000	0.000	0.000	0.000
19	B	27	VAL	0	0.066	0.025	9.458	-0.038	-0.038	0.000	0.000	0.000	0.000
20	B	28	ASN	0	-0.104	-0.058	12.049	0.772	0.772	0.000	0.000	0.000	0.000
21	B	29	ARG	1	0.853	0.885	15.017	11.833	11.833	0.000	0.000	0.000	0.000
22	B	30	VAL	0	-0.009	0.009	18.248	0.187	0.187	0.000	0.000	0.000	0.000
23	B	31	THR	0	-0.020	-0.022	15.792	0.140	0.140	0.000	0.000	0.000	0.000
24	B	32	GLU	-1	-0.895	-0.945	14.915	-12.127	-12.127	0.000	0.000	0.000	0.000
25	B	33	GLU	-1	-0.958	-0.965	12.026	-14.038	-14.038	0.000	0.000	0.000	0.000
26	B	34	ALA	0	0.001	0.009	7.693	-0.020	-0.020	0.000	0.000	0.000	0.000
27	B	35	VAL	0	-0.061	-0.032	6.135	-0.157	-0.157	0.000	0.000	0.000	0.000
28	B	36	ALA	0	0.035	0.024	2.722	-1.409	0.211	1.606	-1.236	-1.989	0.015
29	B	37	VAL	0	-0.037	-0.027	4.846	-0.989	-0.814	0.000	-0.025	-0.149	0.000
30	B	38	LYS	1	0.827	0.908	4.412	43.862	44.239	-0.001	-0.015	-0.360	0.000
31	B	39	ILE	0	-0.010	-0.004	7.263	2.307	2.307	0.000	0.000	0.000	0.000
32	B	40	VAL	0	0.027	0.008	8.091	-1.355	-1.355	0.000	0.000	0.000	0.000
33	B	41	ASP	-1	-0.819	-0.901	10.592	-14.820	-14.820	0.000	0.000	0.000	0.000
34	B	42	MET	0	-0.061	-0.015	13.033	-0.883	-0.883	0.000	0.000	0.000	0.000
35	B	43	LYS	1	0.827	0.922	12.576	19.826	19.826	0.000	0.000	0.000	0.000
36	B	44	ARG	1	0.981	0.973	16.168	15.183	15.183	0.000	0.000	0.000	0.000
37	B	45	ALA	0	-0.040	-0.004	19.209	0.087	0.087	0.000	0.000	0.000	0.000
38	B	46	VAL	0	0.056	0.035	21.478	0.557	0.557	0.000	0.000	0.000	0.000
39	B	47	ASP	-1	-0.848	-0.921	21.458	-12.461	-12.461	0.000	0.000	0.000	0.000
40	B	48	CYS	0	-0.055	-0.048	21.484	-0.511	-0.511	0.000	0.000	0.000	0.000
41	B	49	PRO	0	-0.019	-0.002	17.952	-0.550	-0.550	0.000	0.000	0.000	0.000
42	B	50	GLU	-1	-0.785	-0.877	15.063	-17.950	-17.950	0.000	0.000	0.000	0.000
43	B	51	ASN	0	-0.049	-0.045	9.418	-2.737	-2.737	0.000	0.000	0.000	0.000
44	B	52	ILE	0	0.096	0.054	9.518	-0.017	-0.017	0.000	0.000	0.000	0.000
45	B	53	LYS	1	0.818	0.893	12.335	16.000	16.000	0.000	0.000	0.000	0.000
46	B	54	LYS	1	0.913	0.959	14.246	18.950	18.950	0.000	0.000	0.000	0.000
47	B	55	GLU	-1	-0.763	-0.849	7.703	-34.552	-34.552	0.000	0.000	0.000	0.000
48	B	56	ILE	0	-0.029	0.000	11.976	0.003	0.003	0.000	0.000	0.000	0.000
49	B	57	CYS	0	-0.109	-0.057	13.399	0.705	0.705	0.000	0.000	0.000	0.000
50	B	58	ILE	0	0.049	0.013	12.660	0.806	0.806	0.000	0.000	0.000	0.000
51	B	59	ASN	0	0.024	-0.006	8.492	-0.024	-0.024	0.000	0.000	0.000	0.000
52	B	60	LYS	1	0.870	0.942	11.641	15.898	15.898	0.000	0.000	0.000	0.000
53	B	61	MET	0	-0.075	-0.026	14.495	0.806	0.806	0.000	0.000	0.000	0.000
54	B	62	LEU	0	-0.048	0.001	10.418	0.639	0.639	0.000	0.000	0.000	0.000
55	B	63	ASN	0	-0.025	-0.029	12.790	-0.413	-0.413	0.000	0.000	0.000	0.000
56	B	64	HIS	0	0.013	-0.001	12.143	0.159	0.159	0.000	0.000	0.000	0.000
57	B	65	GLU	-1	-0.884	-0.939	11.183	-16.676	-16.676	0.000	0.000	0.000	0.000
58	B	66	ASN	0	-0.025	0.000	10.805	0.364	0.364	0.000	0.000	0.000	0.000
59	B	67	VAL	0	-0.056	-0.022	8.812	-1.656	-1.656	0.000	0.000	0.000	0.000
60	B	68	VAL	0	0.007	0.013	2.586	1.113	1.776	0.322	-0.220	-0.767	0.000
61	B	69	LYS	1	0.962	0.988	5.694	18.082	18.082	0.000	0.000	0.000	0.000
62	B	70	PHE	0	0.009	0.004	5.835	-1.001	-1.001	0.000	0.000	0.000	0.000
63	B	71	TYR	0	-0.027	-0.014	6.342	1.290	1.290	0.000	0.000	0.000	0.000
64	B	72	GLY	0	0.005	-0.002	10.125	1.371	1.371	0.000	0.000	0.000	0.000
65	B	73	HIS	0	-0.017	-0.016	10.925	-0.720	-0.720	0.000	0.000	0.000	0.000
66	B	74	ARG	1	0.950	0.983	13.410	14.920	14.920	0.000	0.000	0.000	0.000
67	B	75	ARG	1	0.875	0.937	15.598	12.997	12.997	0.000	0.000	0.000	0.000
68	B	76	GLU	-1	-0.895	-0.945	18.243	-13.048	-13.048	0.000	0.000	0.000	0.000
69	B	77	GLY	0	0.038	0.031	19.292	-0.254	-0.254	0.000	0.000	0.000	0.000
70	B	78	ASN	0	-0.054	-0.047	18.943	0.191	0.191	0.000	0.000	0.000	0.000
71	B	79	ILE	0	0.105	0.066	13.588	-0.623	-0.623	0.000	0.000	0.000	0.000
72	B	80	GLN	0	-0.087	-0.081	13.194	0.879	0.879	0.000	0.000	0.000	0.000
73	B	81	TYR	0	0.063	0.039	11.821	-1.388	-1.388	0.000	0.000	0.000	0.000
74	B	82	LEU	0	-0.036	-0.028	8.169	1.318	1.318	0.000	0.000	0.000	0.000
75	B	83	PHE	0	-0.020	-0.006	7.774	-0.673	-0.673	0.000	0.000	0.000	0.000
76	B	84	LEU	0	0.012	-0.014	3.392	-0.444	0.328	0.056	-0.202	-0.625	0.001
77	B	85	GLU	-1	-0.793	-0.903	3.932	-21.476	-20.536	0.001	-0.397	-0.543	-0.001
78	B	86	TYR	0	0.004	0.014	1.731	-20.801	-21.736	16.650	-7.435	-8.281	-0.013
79	B	87	CYS	0	-0.036	-0.018	1.829	-9.174	-13.006	11.625	-3.361	-4.432	0.033
80	B	88	SER	0	0.006	-0.012	2.295	-9.107	-6.881	2.781	-1.729	-3.279	-0.023
81	B	89	GLY	0	0.050	0.033	2.595	-4.827	-2.985	0.946	-1.154	-1.634	-0.019
82	B	90	GLY	0	0.025	0.015	2.807	-1.268	0.275	2.496	-1.537	-2.502	0.003
83	B	91	GLU	-1	-0.858	-0.953	2.392	-93.284	-86.622	2.096	-2.986	-5.772	-0.055
84	B	92	LEU	0	0.006	-0.013	5.672	4.963	4.963	0.000	0.000	0.000	0.000
85	B	93	PHE	0	-0.064	-0.035	6.650	3.701	3.701	0.000	0.000	0.000	0.000
86	B	94	ASP	-1	-0.854	-0.927	5.793	-33.467	-33.467	0.000	0.000	0.000	0.000
87	B	95	ARG	1	0.708	0.848	6.404	27.619	27.619	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.068	-0.021	11.313	1.893	1.893	0.000	0.000	0.000	0.000
89	B	97	GLU	-1	-0.917	-0.946	13.960	-16.545	-16.545	0.000	0.000	0.000	0.000
90	B	98	PRO	0	-0.004	-0.011	14.554	0.577	0.577	0.000	0.000	0.000	0.000
91	B	99	ASP	-1	-0.946	-0.978	17.449	-14.426	-14.426	0.000	0.000	0.000	0.000
92	B	100	ILE	0	-0.068	-0.042	19.586	1.030	1.030	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.037	-0.012	17.308	0.296	0.296	0.000	0.000	0.000	0.000
94	B	102	MET	0	-0.026	-0.002	13.993	-0.467	-0.467	0.000	0.000	0.000	0.000
95	B	103	PRO	0	0.020	0.009	17.885	0.699	0.699	0.000	0.000	0.000	0.000
96	B	104	GLU	-1	-0.820	-0.914	20.168	-13.007	-13.007	0.000	0.000	0.000	0.000
97	B	105	PRO	0	0.025	0.001	21.288	-0.430	-0.430	0.000	0.000	0.000	0.000
98	B	106	ASP	-1	-0.863	-0.919	16.302	-16.354	-16.354	0.000	0.000	0.000	0.000
99	B	107	ALA	0	0.011	-0.001	17.278	-0.867	-0.867	0.000	0.000	0.000	0.000
100	B	108	GLN	0	-0.088	-0.070	17.914	-0.723	-0.723	0.000	0.000	0.000	0.000
101	B	109	ARG	1	0.920	0.967	13.860	17.396	17.396	0.000	0.000	0.000	0.000
102	B	110	PHE	0	0.001	-0.024	12.261	-0.538	-0.538	0.000	0.000	0.000	0.000
103	B	111	PHE	0	0.026	0.006	15.087	-0.703	-0.703	0.000	0.000	0.000	0.000
104	B	112	HIS	0	-0.037	-0.018	16.950	-0.161	-0.161	0.000	0.000	0.000	0.000
105	B	113	GLN	0	-0.009	0.006	14.153	0.312	0.312	0.000	0.000	0.000	0.000
106	B	114	LEU	0	0.018	0.016	11.337	-0.445	-0.445	0.000	0.000	0.000	0.000
107	B	115	MET	0	-0.039	-0.026	14.304	0.472	0.472	0.000	0.000	0.000	0.000
108	B	116	ALA	0	-0.052	-0.013	16.598	0.463	0.463	0.000	0.000	0.000	0.000
109	B	117	GLY	0	0.059	0.023	13.713	0.455	0.455	0.000	0.000	0.000	0.000
110	B	118	VAL	0	0.020	0.003	13.753	0.125	0.125	0.000	0.000	0.000	0.000
111	B	119	VAL	0	-0.029	-0.014	15.844	0.903	0.903	0.000	0.000	0.000	0.000
112	B	120	TYR	0	-0.001	0.015	14.364	0.529	0.529	0.000	0.000	0.000	0.000
113	B	121	LEU	0	-0.005	-0.003	12.323	0.486	0.486	0.000	0.000	0.000	0.000
114	B	122	HIS	0	-0.032	-0.043	16.595	1.343	1.343	0.000	0.000	0.000	0.000
115	B	123	GLY	0	-0.016	-0.005	19.559	0.815	0.815	0.000	0.000	0.000	0.000
116	B	124	ILE	0	-0.045	-0.016	16.345	0.750	0.750	0.000	0.000	0.000	0.000
117	B	125	GLY	0	-0.041	-0.012	20.875	0.108	0.108	0.000	0.000	0.000	0.000
118	B	126	ILE	0	-0.025	-0.019	14.575	-0.030	-0.030	0.000	0.000	0.000	0.000
119	B	127	THR	0	-0.039	-0.054	15.642	-0.031	-0.031	0.000	0.000	0.000	0.000
120	B	128	HIS	0	-0.005	-0.026	6.640	4.473	4.473	0.000	0.000	0.000	0.000
121	B	129	ARG	1	0.821	0.883	10.961	19.415	19.415	0.000	0.000	0.000	0.000
122	B	130	ASP	-1	-0.828	-0.906	6.585	-37.137	-37.137	0.000	0.000	0.000	0.000
123	B	131	ILE	0	0.020	0.013	7.306	-5.272	-5.272	0.000	0.000	0.000	0.000
124	B	132	LYS	1	0.919	0.953	4.734	46.442	46.523	-0.001	-0.001	-0.079	0.000
125	B	133	PRO	0	0.029	0.020	6.349	-4.298	-4.298	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.796	-0.898	3.014	-44.491	-43.657	0.056	-0.260	-0.630	-0.001
127	B	135	ASN	0	-0.116	-0.052	2.081	-61.891	-57.714	6.019	-4.534	-5.663	-0.060
128	B	136	LEU	0	-0.067	-0.028	3.350	10.741	10.942	0.009	0.021	-0.230	0.000
129	B	137	LEU	0	0.012	0.015	2.350	-5.724	-3.037	5.080	-1.592	-6.174	0.008
130	B	138	LEU	0	0.007	0.018	5.863	3.939	3.939	0.000	0.000	0.000	0.000
131	B	139	ASP	-1	-0.800	-0.899	5.487	-20.829	-20.829	0.000	0.000	0.000	0.000
132	B	140	GLU	-1	-0.791	-0.892	7.435	-18.232	-18.232	0.000	0.000	0.000	0.000
133	B	141	ARG	1	0.769	0.877	8.297	17.373	17.373	0.000	0.000	0.000	0.000
134	B	142	ASP	-1	-0.796	-0.893	9.079	-20.565	-20.565	0.000	0.000	0.000	0.000
135	B	143	ASN	0	-0.096	-0.050	10.577	0.588	0.588	0.000	0.000	0.000	0.000
136	B	144	LEU	0	0.001	0.001	9.933	-1.392	-1.392	0.000	0.000	0.000	0.000
137	B	145	LYS	1	0.819	0.900	6.352	24.305	24.305	0.000	0.000	0.000	0.000
138	B	146	ILE	0	-0.027	-0.012	7.329	-4.373	-4.373	0.000	0.000	0.000	0.000
139	B	147	SER	0	0.051	0.017	3.262	6.834	7.577	0.010	-0.231	-0.522	0.000
140	B	148	ASP	-1	-0.808	-0.883	1.792	-102.461	-104.081	12.991	-5.674	-5.697	-0.065
141	B	149	PHE	0	0.054	0.011	4.884	2.831	2.924	-0.001	-0.011	-0.082	0.000
142	B	150	GLY	0	0.009	0.010	7.330	3.632	3.632	0.000	0.000	0.000	0.000
143	B	151	LEU	0	0.004	0.002	8.343	3.241	3.241	0.000	0.000	0.000	0.000
144	B	152	ALA	0	0.019	0.042	10.896	2.300	2.300	0.000	0.000	0.000	0.000
145	B	153	THR	0	-0.115	-0.078	12.529	1.438	1.438	0.000	0.000	0.000	0.000
146	B	154	VAL	0	0.058	0.040	16.311	-0.151	-0.151	0.000	0.000	0.000	0.000
147	B	155	PHE	0	-0.026	-0.018	19.085	0.351	0.351	0.000	0.000	0.000	0.000
148	B	156	ARG	1	0.911	0.978	21.685	13.737	13.737	0.000	0.000	0.000	0.000
149	B	157	TYR	0	0.022	0.009	23.843	-0.416	-0.416	0.000	0.000	0.000	0.000
150	B	158	ASN	0	0.006	-0.002	26.711	0.233	0.233	0.000	0.000	0.000	0.000
151	B	159	ASN	0	0.012	-0.003	27.717	-0.602	-0.602	0.000	0.000	0.000	0.000
152	B	160	ARG	1	0.906	0.952	29.051	9.716	9.716	0.000	0.000	0.000	0.000
153	B	161	GLU	-1	-0.814	-0.878	24.974	-12.735	-12.735	0.000	0.000	0.000	0.000
154	B	162	ARG	1	0.789	0.901	20.454	14.668	14.668	0.000	0.000	0.000	0.000
155	B	163	LEU	0	0.043	0.029	24.296	-0.507	-0.507	0.000	0.000	0.000	0.000
156	B	164	LEU	0	-0.064	-0.031	18.495	-0.138	-0.138	0.000	0.000	0.000	0.000
157	B	165	ASN	0	0.072	0.011	21.776	-0.278	-0.278	0.000	0.000	0.000	0.000
158	B	166	LYS	1	0.850	0.940	17.438	14.687	14.687	0.000	0.000	0.000	0.000
159	B	167	MET	0	0.056	0.034	17.353	-0.347	-0.347	0.000	0.000	0.000	0.000
160	B	168	CYS	0	-0.069	-0.029	12.574	-0.125	-0.125	0.000	0.000	0.000	0.000
161	B	169	GLY	0	0.076	0.041	10.328	0.951	0.951	0.000	0.000	0.000	0.000
162	B	170	THR	0	-0.006	-0.011	8.633	-0.656	-0.656	0.000	0.000	0.000	0.000
163	B	171	LEU	0	-0.001	-0.002	11.045	0.465	0.465	0.000	0.000	0.000	0.000
164	B	172	PRO	0	0.085	0.042	12.591	0.621	0.621	0.000	0.000	0.000	0.000
165	B	173	TYR	0	0.040	0.001	10.388	0.545	0.545	0.000	0.000	0.000	0.000
166	B	174	VAL	0	-0.067	-0.013	13.805	0.316	0.316	0.000	0.000	0.000	0.000
167	B	175	ALA	0	0.049	0.012	15.653	0.761	0.761	0.000	0.000	0.000	0.000
168	B	176	PRO	0	0.029	0.022	19.131	0.072	0.072	0.000	0.000	0.000	0.000
169	B	177	GLU	-1	-0.802	-0.897	21.927	-13.904	-13.904	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.031	-0.007	16.446	0.386	0.386	0.000	0.000	0.000	0.000
171	B	179	LEU	0	-0.013	-0.003	18.535	0.172	0.172	0.000	0.000	0.000	0.000
172	B	180	LYS	1	0.813	0.916	21.859	12.177	12.177	0.000	0.000	0.000	0.000
173	B	181	ARG	1	0.886	0.943	24.891	11.538	11.538	0.000	0.000	0.000	0.000
174	B	182	ARG	1	0.916	0.941	25.033	10.332	10.332	0.000	0.000	0.000	0.000
175	B	183	GLU	-1	-0.913	-0.948	24.556	-11.365	-11.365	0.000	0.000	0.000	0.000
176	B	184	PHE	0	-0.003	0.005	19.160	0.362	0.362	0.000	0.000	0.000	0.000
177	B	185	HIS	0	0.007	-0.022	23.324	0.028	0.028	0.000	0.000	0.000	0.000
178	B	186	ALA	0	0.017	-0.002	18.801	-0.363	-0.363	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.872	-0.939	18.781	-14.505	-14.505	0.000	0.000	0.000	0.000
180	B	188	PRO	0	0.018	-0.001	19.337	-0.592	-0.592	0.000	0.000	0.000	0.000
181	B	189	VAL	0	0.021	0.021	15.990	-0.176	-0.176	0.000	0.000	0.000	0.000
182	B	190	ASP	-1	-0.690	-0.799	14.120	-22.124	-22.124	0.000	0.000	0.000	0.000
183	B	191	VAL	0	-0.021	0.001	15.447	-0.762	-0.762	0.000	0.000	0.000	0.000
184	B	192	TRP	0	0.020	0.004	16.790	0.417	0.417	0.000	0.000	0.000	0.000
185	B	193	SER	0	-0.013	0.000	12.286	-0.386	-0.386	0.000	0.000	0.000	0.000
186	B	194	CYS	0	-0.040	-0.019	13.658	-1.179	-1.179	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.021	0.014	14.761	0.133	0.133	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.010	-0.001	14.086	0.465	0.465	0.000	0.000	0.000	0.000
189	B	197	VAL	0	0.022	0.005	10.565	-0.334	-0.334	0.000	0.000	0.000	0.000
190	B	198	LEU	0	-0.040	-0.011	13.308	0.156	0.156	0.000	0.000	0.000	0.000
191	B	199	THR	0	-0.015	-0.023	16.638	1.015	1.015	0.000	0.000	0.000	0.000
192	B	200	ALA	0	-0.004	0.003	13.622	0.604	0.604	0.000	0.000	0.000	0.000
193	B	201	MET	0	-0.039	-0.009	13.807	0.059	0.059	0.000	0.000	0.000	0.000
194	B	202	LEU	0	-0.021	-0.009	16.015	0.692	0.692	0.000	0.000	0.000	0.000
195	B	203	ALA	0	0.024	0.015	19.118	0.730	0.730	0.000	0.000	0.000	0.000
196	B	204	GLY	0	0.058	0.044	16.728	0.487	0.487	0.000	0.000	0.000	0.000
197	B	205	GLU	-1	-0.825	-0.889	17.534	-14.632	-14.632	0.000	0.000	0.000	0.000
198	B	206	LEU	0	-0.039	-0.026	12.589	0.120	0.120	0.000	0.000	0.000	0.000
199	B	207	PRO	0	-0.004	0.003	17.057	0.682	0.682	0.000	0.000	0.000	0.000
200	B	208	TRP	0	0.039	0.003	18.963	1.196	1.196	0.000	0.000	0.000	0.000
201	B	209	ASP	-1	-0.842	-0.916	17.442	-18.071	-18.071	0.000	0.000	0.000	0.000
202	B	210	GLN	0	-0.077	-0.064	17.169	-1.134	-1.134	0.000	0.000	0.000	0.000
203	B	211	PRO	0	-0.008	0.029	18.610	0.916	0.916	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.019	-0.032	21.712	0.326	0.326	0.000	0.000	0.000	0.000
205	B	213	ASP	-1	-0.822	-0.925	24.533	-10.785	-10.785	0.000	0.000	0.000	0.000
206	B	214	SER	0	-0.054	-0.014	26.229	0.108	0.108	0.000	0.000	0.000	0.000
207	B	215	CYS	0	-0.021	0.016	23.416	-0.153	-0.153	0.000	0.000	0.000	0.000
208	B	216	GLN	0	0.017	-0.001	25.649	0.453	0.453	0.000	0.000	0.000	0.000
209	B	217	GLU	-1	-0.765	-0.887	23.945	-12.314	-12.314	0.000	0.000	0.000	0.000
210	B	218	TYR	0	-0.062	-0.042	23.630	-0.079	-0.079	0.000	0.000	0.000	0.000
211	B	219	SER	0	-0.049	-0.036	25.429	0.295	0.295	0.000	0.000	0.000	0.000
212	B	220	ASP	-1	-0.839	-0.928	28.559	-10.378	-10.378	0.000	0.000	0.000	0.000
213	B	221	TRP	0	-0.078	-0.039	25.170	0.263	0.263	0.000	0.000	0.000	0.000
214	B	222	LYS	1	0.847	0.926	27.913	11.263	11.263	0.000	0.000	0.000	0.000
215	B	223	GLU	-1	-0.984	-0.983	29.953	-9.250	-9.250	0.000	0.000	0.000	0.000
216	B	224	LYS	1	0.902	0.946	31.096	10.451	10.451	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.907	0.984	31.018	9.727	9.727	0.000	0.000	0.000	0.000
218	B	226	THR	0	-0.004	-0.018	28.094	-0.162	-0.162	0.000	0.000	0.000	0.000
219	B	227	TYR	0	-0.003	-0.001	29.858	-0.096	-0.096	0.000	0.000	0.000	0.000
220	B	228	LEU	0	-0.015	-0.007	28.700	0.126	0.126	0.000	0.000	0.000	0.000
221	B	229	ASN	0	-0.005	0.005	24.719	-0.118	-0.118	0.000	0.000	0.000	0.000
222	B	230	PRO	0	0.081	0.030	21.035	0.220	0.220	0.000	0.000	0.000	0.000
223	B	231	TRP	0	0.022	-0.010	21.708	0.001	0.001	0.000	0.000	0.000	0.000
224	B	232	LYS	1	0.914	0.969	25.910	10.787	10.787	0.000	0.000	0.000	0.000
225	B	233	LYS	1	0.742	0.856	21.757	14.961	14.961	0.000	0.000	0.000	0.000
226	B	234	ILE	0	-0.044	-0.002	21.727	-0.126	-0.126	0.000	0.000	0.000	0.000
227	B	235	ASP	-1	-0.785	-0.898	25.543	-10.373	-10.373	0.000	0.000	0.000	0.000
228	B	236	SER	0	-0.008	-0.029	27.606	-0.153	-0.153	0.000	0.000	0.000	0.000
229	B	237	ALA	0	-0.057	-0.018	28.936	0.022	0.022	0.000	0.000	0.000	0.000
230	B	238	PRO	0	0.049	0.026	23.744	-0.014	-0.014	0.000	0.000	0.000	0.000
231	B	239	LEU	0	0.029	0.021	24.802	-0.304	-0.304	0.000	0.000	0.000	0.000
232	B	240	ALA	0	-0.022	-0.010	26.518	0.009	0.009	0.000	0.000	0.000	0.000
233	B	241	LEU	0	-0.029	-0.005	22.367	0.126	0.126	0.000	0.000	0.000	0.000
234	B	242	LEU	0	0.050	0.014	19.974	-0.094	-0.094	0.000	0.000	0.000	0.000
235	B	243	HIS	0	-0.059	-0.032	23.644	0.088	0.088	0.000	0.000	0.000	0.000
236	B	244	LYS	1	0.771	0.889	26.252	11.559	11.559	0.000	0.000	0.000	0.000
237	B	245	ILE	0	0.014	0.005	19.662	0.033	0.033	0.000	0.000	0.000	0.000
238	B	246	LEU	0	-0.020	0.002	19.102	-0.216	-0.216	0.000	0.000	0.000	0.000
239	B	247	VAL	0	0.012	0.021	22.932	0.589	0.589	0.000	0.000	0.000	0.000
240	B	248	GLU	-1	-0.829	-0.916	24.951	-11.843	-11.843	0.000	0.000	0.000	0.000
241	B	249	ASN	0	-0.015	-0.026	26.002	-0.363	-0.363	0.000	0.000	0.000	0.000
242	B	250	PRO	0	0.053	0.025	24.282	0.099	0.099	0.000	0.000	0.000	0.000
243	B	251	SER	0	-0.029	-0.018	26.006	-0.025	-0.025	0.000	0.000	0.000	0.000
244	B	252	ALA	0	-0.056	-0.028	29.118	0.206	0.206	0.000	0.000	0.000	0.000
245	B	253	ARG	1	0.694	0.831	21.309	14.156	14.156	0.000	0.000	0.000	0.000
246	B	254	ILE	0	-0.025	0.011	23.937	0.164	0.164	0.000	0.000	0.000	0.000
247	B	255	THR	0	0.071	0.030	23.991	-0.596	-0.596	0.000	0.000	0.000	0.000
248	B	256	ILE	0	0.065	0.019	18.921	0.248	0.248	0.000	0.000	0.000	0.000
249	B	257	PRO	0	-0.021	-0.027	23.094	0.118	0.118	0.000	0.000	0.000	0.000
250	B	258	ASP	-1	-0.872	-0.943	26.443	-10.420	-10.420	0.000	0.000	0.000	0.000
251	B	259	ILE	0	-0.008	-0.006	20.933	0.223	0.223	0.000	0.000	0.000	0.000
252	B	260	LYS	1	0.891	0.955	21.962	13.881	13.881	0.000	0.000	0.000	0.000
253	B	261	LYS	1	0.928	0.986	25.953	10.377	10.377	0.000	0.000	0.000	0.000
254	B	262	ASP	-1	-0.781	-0.873	26.265	-11.465	-11.465	0.000	0.000	0.000	0.000
255	B	263	ARG	1	0.953	0.970	28.402	9.425	9.425	0.000	0.000	0.000	0.000
256	B	264	TRP	0	-0.025	-0.029	20.913	0.083	0.083	0.000	0.000	0.000	0.000
257	B	265	TYR	0	0.048	0.015	20.853	-0.456	-0.456	0.000	0.000	0.000	0.000
258	B	266	ASN	0	-0.064	-0.044	25.294	-0.245	-0.245	0.000	0.000	0.000	0.000
259	B	267	LYS	1	0.903	0.968	27.868	11.183	11.183	0.000	0.000	0.000	0.000
260	B	268	PRO	0	-0.023	-0.001	27.799	-0.351	-0.351	0.000	0.000	0.000	0.000
261	B	269	LEU	-1	-0.905	-0.936	24.665	-11.577	-11.577	0.000	0.000	0.000	0.000

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