FMO DATABASE

FMODB ID: P9Q2P

Calculation Name: 2GDO-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(3s)-1-azabicyclo[2.2.2]oct-3-ylamino]-3-(1h-benzimidazol-2-yl)-6-chloroquinolin-2(1h)-one

ligand 3-letter code: 12C

PDB ID: 2GDO

Chain ID: A

ChEMBL ID: CHEMBL4630

UniProt ID: O14757

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

Apendix: None

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
LigandResidueName	12C
LigandFragmentNumber	262
LigandCharge	12C=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3792244.974135
FMO2-HF: Nuclear repulsion	3684264.339586
FMO2-HF: Total energy	-107980.634549
FMO2-MP2: Total energy	-108293.659149

3D Structure

Snapshot

Ligand structure

12C

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.
-420.696	-405.214	129.526	-45.407	-99.604	0.260

Interactive mode: IFIE and PIEDA for fragment #262(A:298:12C)

Summations of interaction energy for fragment #262(A:298:12C)

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.
-420.696	-405.214	129.526	-45.407	-99.604	-0.26

Interaction energy analysis for fragmet #262(A:298:12C)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.863

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	0.752	0.861	11.305	15.579	15.579	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.843	-0.919	14.745	-14.139	-14.139	0.000	0.000	0.000	0.000
3	A	11	LEU	0	0.011	0.014	12.749	-0.822	-0.822	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.017	-0.014	9.620	0.927	0.927	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.051	0.031	5.878	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.006	-0.003	6.189	0.321	0.321	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.047	-0.021	2.820	-6.755	-0.848	2.300	-1.584	-6.623	0.017
8	A	16	GLY	0	0.017	0.018	3.112	-13.703	-10.981	0.435	-1.080	-2.077	-0.008
9	A	17	GLU	-1	-0.883	-0.952	1.831	-101.292	-106.589	27.811	-9.734	-12.780	-0.069
10	A	18	GLY	0	-0.045	-0.014	2.598	6.672	7.370	1.741	-0.197	-2.241	-0.003
11	A	19	ALA	0	0.083	0.007	2.523	-9.276	-8.075	2.554	-0.941	-2.815	-0.018
12	A	20	TYR	0	-0.126	-0.078	5.274	3.252	3.358	-0.001	-0.004	-0.100	0.000
13	A	21	GLY	0	0.022	0.018	5.656	0.565	0.565	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.901	-0.951	5.214	-23.515	-23.515	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.017	-0.002	2.339	1.573	5.064	2.229	-1.037	-4.684	0.008
16	A	24	GLN	0	0.030	0.011	4.470	-4.557	-4.190	-0.001	-0.017	-0.349	0.000
17	A	25	LEU	0	-0.029	-0.007	5.558	-0.222	-0.222	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.026	-0.027	7.585	1.203	1.203	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.072	0.071	9.963	0.074	0.074	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.105	-0.022	12.149	0.971	0.971	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.010	1.009	14.631	11.460	11.460	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.079	-0.051	18.241	0.403	0.403	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.009	-0.011	16.257	0.202	0.202	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.925	-0.988	14.136	-13.621	-13.621	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.921	-0.965	10.009	-17.202	-17.202	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.009	0.006	7.435	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.048	-0.030	6.194	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.045	0.015	2.581	-2.013	-0.879	4.046	-1.702	-3.477	0.010
29	A	37	VAL	0	-0.008	-0.021	4.477	0.670	1.078	0.001	-0.058	-0.351	0.000
30	A	38	LYS	1	0.832	0.911	2.895	28.191	29.268	1.283	-0.509	-1.851	0.005
31	A	39	ILE	0	-0.032	-0.007	6.071	3.132	3.231	-0.001	-0.002	-0.097	0.000
32	A	40	VAL	0	-0.020	0.000	7.690	-0.588	-0.588	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.797	-0.917	10.363	-15.454	-15.454	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.084	-0.052	13.945	0.366	0.366	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.889	0.930	16.471	14.784	14.784	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.948	0.980	17.326	14.520	14.520	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.055	0.027	13.286	-0.286	-0.286	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.018	0.018	12.693	1.147	1.147	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.785	-0.874	9.818	-21.409	-21.409	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.115	-0.033	12.517	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.024	0.024	14.397	0.397	0.397	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.861	-0.966	15.948	-12.128	-12.128	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.054	-0.036	12.033	0.921	0.921	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.128	0.070	10.007	-0.343	-0.343	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.848	0.934	10.778	12.527	12.527	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.886	0.948	12.417	16.435	16.435	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.750	-0.823	4.515	-25.475	-25.207	0.004	-0.049	-0.224	0.000
48	A	56	ILE	0	0.017	0.002	8.369	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.106	-0.052	9.488	0.602	0.602	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.048	-0.022	9.367	0.718	0.718	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.031	0.017	4.211	0.785	0.858	-0.001	-0.008	-0.064	0.000
52	A	60	LYS	1	0.915	0.969	7.917	13.944	13.944	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.103	-0.022	10.983	1.024	1.024	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.033	0.006	6.877	0.699	0.699	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.059	-0.056	10.694	-0.499	-0.499	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.046	0.014	10.959	0.285	0.285	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.874	-0.920	10.351	-17.095	-17.095	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.051	-0.003	10.410	0.376	0.376	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.121	-0.022	7.601	-1.492	-1.492	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.002	0.015	1.901	0.811	-1.202	7.252	-1.596	-3.644	0.002
61	A	69	LYS	1	0.919	0.959	5.040	18.357	18.565	-0.001	-0.006	-0.201	0.000
62	A	70	PHE	0	-0.028	-0.004	5.107	-1.266	-1.267	-0.001	-0.007	0.009	0.000
63	A	71	TYR	0	0.013	0.006	6.242	0.958	0.958	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.034	-0.027	9.127	1.439	1.439	0.000	0.000	0.000	0.000
65	A	73	HIS	0	0.023	0.024	9.345	-1.297	-1.297	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.935	0.978	11.379	15.434	15.434	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.906	0.955	13.967	13.025	13.025	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.886	-0.940	16.342	-13.812	-13.812	0.000	0.000	0.000	0.000
69	A	77	GLY	0	-0.001	0.022	18.283	0.021	0.021	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.063	-0.048	17.769	-0.196	-0.196	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.067	0.045	13.456	-0.497	-0.497	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.085	-0.062	10.922	1.465	1.465	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.033	0.013	10.708	-1.318	-1.318	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.030	-0.017	5.286	1.271	1.425	-0.001	-0.007	-0.146	0.000
75	A	83	PHE	0	-0.018	-0.001	6.961	-0.859	-0.859	0.000	0.000	0.000	0.000
76	A	84	LEU	0	-0.015	-0.032	2.043	1.501	-1.334	9.168	-1.396	-4.937	0.001
77	A	85	GLU	-1	-0.762	-0.872	3.826	-25.262	-23.942	0.013	-0.454	-0.879	-0.002
78	A	86	TYR	0	-0.030	-0.004	1.871	-23.143	-18.671	10.541	-6.471	-8.542	-0.019
79	A	87	CYS	0	-0.001	0.005	1.939	-4.425	-6.343	8.380	-2.427	-4.035	0.024
80	A	88	SER	0	0.019	-0.012	2.151	-11.718	-11.187	7.023	-3.075	-4.480	-0.045
81	A	89	GLY	0	0.011	0.000	3.327	-2.400	-1.251	0.108	-0.434	-0.822	-0.004
82	A	90	GLY	0	0.024	0.007	2.724	-1.657	-0.124	4.046	-2.390	-3.189	0.004
83	A	91	GLU	-1	-0.781	-0.876	1.702	-118.984	-117.643	16.549	-8.834	-9.057	-0.130
84	A	92	LEU	0	0.014	-0.016	5.286	5.462	5.638	-0.001	-0.007	-0.168	0.000
85	A	93	PHE	0	-0.023	-0.028	5.806	4.421	4.421	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.909	-0.947	5.643	-38.868	-38.868	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.748	0.857	7.564	27.488	27.488	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.077	-0.019	11.415	2.367	2.367	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.892	-0.936	13.495	-16.381	-16.381	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.028	-0.007	14.860	0.351	0.351	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.993	-1.002	16.987	-12.998	-12.998	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.050	-0.013	18.983	0.906	0.906	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.026	-0.020	16.880	0.383	0.383	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.037	-0.016	13.595	-0.566	-0.566	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.016	0.005	18.233	0.706	0.706	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.874	-0.940	20.730	-12.598	-12.598	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.033	0.007	21.596	-0.387	-0.387	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.859	-0.920	16.885	-16.046	-16.046	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.030	0.007	17.092	-0.935	-0.935	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.081	-0.076	17.718	-0.642	-0.642	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.822	0.908	13.666	17.700	17.700	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.012	-0.016	12.640	-0.311	-0.311	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.025	0.013	14.609	-0.533	-0.533	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.006	-0.004	16.746	0.114	0.114	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.032	0.019	13.964	-0.866	-0.866	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.066	0.029	11.456	-0.515	-0.515	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.026	-0.029	14.265	0.584	0.584	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.092	-0.028	15.767	0.583	0.583	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.062	0.016	13.175	0.536	0.536	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.006	0.006	14.134	0.228	0.228	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.024	-0.018	15.502	0.902	0.902	0.000	0.000	0.000	0.000
112	A	120	TYR	0	-0.004	0.028	12.233	0.523	0.523	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.008	-0.011	10.397	0.616	0.616	0.000	0.000	0.000	0.000
114	A	122	HIS	0	0.004	-0.003	14.492	0.710	0.710	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.038	0.018	17.793	0.783	0.783	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.095	-0.041	13.166	0.708	0.708	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.050	-0.040	17.124	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.026	-0.030	11.907	0.059	0.059	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.069	-0.070	14.676	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.042	0.007	6.701	3.057	3.057	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.795	0.875	10.736	17.687	17.687	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.863	-0.946	7.877	-31.758	-31.758	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.003	0.010	8.198	-3.555	-3.555	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.885	0.928	5.675	39.398	39.398	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.022	0.022	6.992	-2.937	-2.937	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.756	-0.879	3.472	-40.210	-39.670	0.015	-0.095	-0.460	0.000
127	A	135	ASN	0	-0.055	-0.042	2.334	-30.175	-27.460	2.583	-2.235	-3.063	-0.030
128	A	136	LEU	0	-0.110	-0.036	4.257	5.861	6.023	0.000	-0.010	-0.152	0.000
129	A	137	LEU	0	0.047	0.027	1.951	-3.981	-4.120	10.727	-2.030	-8.558	0.001
130	A	138	LEU	0	0.001	0.015	5.815	4.990	4.990	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.819	-0.878	5.399	-21.803	-21.803	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.866	-0.955	7.155	-20.144	-20.144	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.833	0.915	8.683	15.605	15.605	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.768	-0.871	9.904	-19.699	-19.699	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.066	-0.029	10.581	1.165	1.165	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.015	0.027	8.923	-1.422	-1.422	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.820	0.902	6.218	23.577	23.577	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.017	-0.014	7.110	-3.671	-3.671	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.006	0.002	3.024	-4.668	-2.107	1.088	-0.897	-2.751	0.004
140	A	148	ASP	-1	-0.749	-0.899	2.534	-43.314	-42.902	9.439	-4.041	-5.810	-0.004
141	A	149	PHE	0	-0.003	-0.027	3.230	7.549	0.379	0.199	7.930	-0.960	-0.004
142	A	150	GLY	0	-0.001	0.003	5.256	2.102	2.132	-0.001	-0.003	-0.026	0.000
143	A	151	LEU	0	-0.030	-0.013	7.115	1.879	1.879	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.051	0.044	8.948	1.614	1.614	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.092	-0.059	10.843	0.951	0.951	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.001	0.006	14.151	0.048	0.048	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.004	-0.003	17.110	0.341	0.341	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.877	0.979	19.794	12.760	12.760	0.000	0.000	0.000	0.000
149	A	157	TYR	0	-0.017	-0.019	20.080	-0.134	-0.134	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.021	0.015	22.746	0.296	0.296	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.013	-0.008	25.098	0.045	0.045	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.939	0.964	26.645	9.208	9.208	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.846	-0.921	23.527	-11.934	-11.934	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.855	0.931	21.569	11.864	11.864	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.017	0.024	23.006	-0.386	-0.386	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.049	-0.007	18.118	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.040	0.003	21.571	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.924	0.978	15.157	16.385	16.385	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.036	0.006	18.929	-0.346	-0.346	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.112	-0.053	13.652	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.136	0.082	11.514	0.713	0.713	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.016	-0.012	9.829	-2.757	-2.757	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.006	0.009	12.247	0.520	0.520	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.076	0.030	13.309	0.591	0.591	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.021	0.011	9.878	1.107	1.107	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.079	-0.026	14.308	0.835	0.835	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.092	0.036	16.260	0.641	0.641	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.070	0.033	19.618	0.078	0.078	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.822	-0.936	22.597	-13.040	-13.040	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.001	0.005	18.383	0.293	0.293	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.017	-0.018	20.268	0.045	0.045	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.841	0.954	23.666	12.264	12.264	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.884	0.952	26.017	10.773	10.773	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.908	0.952	26.110	9.706	9.706	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.879	-0.948	25.581	-10.599	-10.599	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.010	0.002	20.049	0.241	0.241	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.006	-0.008	23.640	0.062	0.062	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.032	-0.011	18.474	-0.350	-0.350	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.894	-0.941	19.162	-13.318	-13.318	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.005	-0.004	20.405	-0.499	-0.499	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.005	0.023	17.018	-0.161	-0.161	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.692	-0.818	14.942	-19.755	-19.755	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.005	0.018	16.360	-0.747	-0.747	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.031	0.013	17.585	0.175	0.175	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.037	-0.007	13.275	-0.476	-0.476	0.000	0.000	0.000	0.000
186	A	194	CYS	0	0.003	0.006	14.273	-1.158	-1.158	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.004	-0.010	15.572	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.053	-0.027	14.673	0.173	0.173	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.046	0.010	11.386	-0.214	-0.214	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.048	-0.005	14.108	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	199	THR	0	0.018	-0.007	17.401	0.716	0.716	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.025	0.013	14.077	0.403	0.403	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.011	0.001	14.039	-0.256	-0.256	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.050	-0.018	16.162	0.647	0.647	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.019	-0.012	18.661	0.872	0.872	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.047	0.025	16.153	0.370	0.370	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.921	-0.961	17.139	-14.658	-14.658	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.025	-0.022	13.140	0.098	0.098	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.029	-0.009	17.442	0.672	0.672	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.076	0.014	19.278	1.042	1.042	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.838	-0.916	18.469	-15.711	-15.711	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.033	-0.044	18.055	-0.262	-0.262	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.044	0.036	19.199	0.730	0.730	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.024	-0.038	22.197	0.707	0.707	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.780	-0.897	25.096	-10.716	-10.716	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.102	-0.078	27.035	0.187	0.187	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.085	0.001	23.830	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.073	0.037	26.327	0.107	0.107	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.836	-0.921	23.662	-12.476	-12.476	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.101	-0.077	23.440	0.115	0.115	0.000	0.000	0.000	0.000
211	A	219	SER	0	0.022	-0.045	25.662	0.292	0.292	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.825	-0.929	28.726	-10.110	-10.110	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.059	-0.022	25.694	0.252	0.252	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.710	0.878	28.053	11.049	11.049	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.907	-0.935	30.080	-8.833	-8.833	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.818	0.911	31.247	9.720	9.720	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.911	0.995	31.607	9.543	9.543	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.049	-0.044	28.491	-0.182	-0.182	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.009	-0.003	30.460	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.042	-0.013	28.722	0.084	0.084	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.008	0.035	24.673	0.201	0.201	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.070	0.013	21.169	0.232	0.232	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.015	-0.012	21.948	0.147	0.147	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.933	0.993	25.954	10.848	10.848	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.815	0.893	21.933	14.510	14.510	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.055	0.011	21.771	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.755	-0.868	25.604	-10.065	-10.065	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.026	-0.039	27.974	-0.062	-0.062	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.096	-0.074	28.479	0.023	0.023	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.071	0.054	23.902	0.170	0.170	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.028	0.036	25.236	-0.291	-0.291	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.025	-0.022	26.847	0.193	0.193	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.066	-0.029	22.511	0.205	0.205	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.033	0.002	20.403	0.001	0.001	0.000	0.000	0.000	0.000
235	A	243	HIS	0	0.026	0.000	24.058	-0.103	-0.103	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.787	0.906	26.562	11.180	11.180	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.012	0.007	20.391	0.069	0.069	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.018	0.022	19.858	-0.086	-0.086	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.005	0.000	23.472	0.504	0.504	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.788	-0.875	25.886	-11.290	-11.290	0.000	0.000	0.000	0.000
241	A	249	ASN	0	0.017	0.004	26.491	-0.450	-0.450	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.060	0.017	24.845	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.066	-0.045	26.469	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.079	-0.042	29.345	0.267	0.267	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.721	0.874	21.995	13.224	13.224	0.000	0.000	0.000	0.000
246	A	254	ILE	0	0.000	0.032	24.109	0.279	0.279	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.054	0.024	24.803	-0.515	-0.515	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.074	0.032	19.356	0.309	0.309	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.002	-0.029	23.465	0.040	0.040	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.854	-0.934	26.508	-9.978	-9.978	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.013	0.006	21.760	0.203	0.203	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.936	0.974	21.957	12.780	12.780	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.831	0.937	25.851	10.291	10.291	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.764	-0.865	26.421	-11.089	-11.089	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.950	0.980	28.538	9.713	9.713	0.000	0.000	0.000	0.000
256	A	264	TRP	0	0.028	0.000	20.720	0.257	0.257	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.018	0.014	20.914	-0.454	-0.454	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.082	-0.059	25.147	-0.209	-0.209	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.894	0.959	27.723	10.985	10.985	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.040	-0.015	27.321	-0.361	-0.361	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.899	-0.937	24.732	-11.755	-11.755	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:298:12C)