FMO DATABASE

FMODB ID: P8KYX

Calculation Name: 2R0U-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1h-pyrazol-4-yl)benzo[h]isoquinolin-1(2h)-one

ligand 3-letter code: M54

PDB ID: 2R0U

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	M54=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3748161.486175
FMO2-HF: Nuclear repulsion	3640540.331002
FMO2-HF: Total energy	-107621.155174
FMO2-MP2: Total energy	-107933.707376

3D Structure

Snapshot

Ligand structure

M54

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.
-363.577	-341.041	106.335	-46.897	-81.971	0.153

Interactive mode: IFIE and PIEDA for fragment #262(A:324:M54)

Summations of interaction energy for fragment #262(A:324:M54)

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.
-363.577	-341.041	106.335	-46.897	-81.971	-0.153

Interaction energy analysis for fragmet #262(A:324:M54)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.847 / q_NPA : 0.909

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	0.769	0.870	10.833	14.508	14.508	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.821	-0.901	14.432	-13.110	-13.110	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.038	-0.016	10.446	-0.567	-0.567	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.004	-0.015	10.222	0.510	0.510	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.006	0.001	5.757	0.023	0.023	0.000	0.000	0.000	0.000
6	A	14	THR	0	-0.036	-0.029	6.895	0.122	0.122	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.079	-0.029	2.550	-7.262	-1.009	3.671	-2.250	-7.675	0.024
8	A	16	GLY	0	0.034	0.007	2.508	-12.993	-10.304	2.265	-1.602	-3.351	-0.007
9	A	17	GLU	-1	-0.941	-0.964	3.532	-20.487	-20.495	0.007	0.309	-0.307	0.000
10	A	18	GLY	0	0.054	0.028	6.178	-1.612	-1.612	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.040	-0.007	7.847	-1.236	-1.236	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.051	-0.052	5.493	4.533	4.533	0.000	0.000	0.000	0.000
13	A	21	GLY	0	-0.015	0.000	8.798	0.407	0.407	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.836	-0.881	6.116	-25.389	-25.389	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.028	-0.017	2.063	-3.336	0.451	4.897	-2.072	-6.613	0.005
16	A	24	GLN	0	0.072	0.025	4.953	-0.050	0.191	-0.001	-0.010	-0.229	0.000
17	A	25	LEU	0	0.015	0.019	5.777	-0.478	-0.478	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.045	-0.030	6.871	1.171	1.171	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.063	0.028	9.501	-0.329	-0.329	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.061	-0.025	12.184	1.103	1.103	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.993	0.988	14.554	11.065	11.065	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.073	-0.038	18.154	0.398	0.398	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.009	-0.056	15.322	0.150	0.150	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.940	-0.950	14.839	-12.535	-12.535	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.896	-0.907	11.497	-14.613	-14.613	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.011	0.000	7.613	0.006	0.006	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.056	-0.035	5.668	-0.330	-0.330	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.022	0.022	2.886	-1.387	0.415	2.519	-1.178	-3.143	0.005
29	A	37	VAL	0	-0.042	-0.034	4.020	-0.536	0.058	0.003	-0.134	-0.463	0.000
30	A	38	LYS	1	0.886	0.974	1.953	29.638	28.275	9.861	-3.005	-5.493	0.027
31	A	39	ILE	0	-0.014	-0.022	3.976	1.608	1.844	0.004	-0.083	-0.157	0.000
32	A	40	VAL	0	0.003	0.004	6.433	-0.765	-0.765	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.837	-0.922	9.028	-14.580	-14.580	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.007	0.030	12.582	0.107	0.107	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.760	0.842	13.815	14.770	14.770	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.958	0.972	16.139	14.680	14.680	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.070	0.041	13.271	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.025	0.000	9.914	0.482	0.482	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.825	-0.888	13.159	-13.945	-13.945	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.091	-0.097	13.070	-0.671	-0.671	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.046	-0.030	12.882	-0.717	-0.717	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.844	-0.911	13.581	-17.766	-17.766	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.018	0.009	7.992	-0.684	-0.684	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.093	0.063	6.905	-0.458	-0.458	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.932	0.958	8.486	14.770	14.770	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.955	0.984	10.535	18.177	18.177	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.795	-0.906	2.356	-34.313	-32.654	1.718	-1.293	-2.084	-0.025
48	A	56	ILE	0	-0.026	0.005	7.197	0.033	0.033	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.122	-0.080	8.516	0.856	0.856	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.041	0.015	9.679	0.754	0.754	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.020	-0.005	4.926	-0.101	-0.101	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.865	0.948	8.956	16.202	16.202	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.066	-0.024	12.085	0.752	0.752	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.065	-0.017	9.289	0.610	0.610	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.022	-0.023	11.936	-0.655	-0.655	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.053	0.031	11.964	0.115	0.115	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.972	-0.980	11.513	-16.871	-16.871	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.004	-0.012	11.324	0.512	0.512	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.060	-0.024	8.891	-1.641	-1.641	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.013	0.007	2.493	0.222	1.317	0.536	-0.371	-1.259	0.001
61	A	69	LYS	1	0.942	0.976	5.799	20.391	20.391	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.007	0.005	5.504	-1.279	-1.279	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.009	-0.017	6.508	1.103	1.103	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.020	-0.013	8.174	1.475	1.475	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.062	-0.041	7.712	-0.719	-0.719	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.955	0.984	9.402	13.933	13.933	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.923	0.952	11.274	12.096	12.096	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.884	-0.937	13.586	-13.686	-13.686	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.029	0.027	15.867	-0.049	-0.049	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.014	-0.021	15.999	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.042	0.036	11.479	-0.511	-0.511	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.006	0.013	8.594	0.864	0.864	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.034	0.024	7.440	-1.101	-1.101	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.029	-0.020	3.096	0.675	1.355	0.049	-0.123	-0.606	0.000
75	A	83	PHE	0	-0.003	0.008	4.413	-1.300	-1.004	0.000	-0.026	-0.269	0.000
76	A	84	LEU	0	0.014	0.002	2.115	2.867	-2.253	12.823	-2.212	-5.491	0.005
77	A	85	GLU	-1	-0.754	-0.881	4.071	-25.673	-24.240	0.003	-0.657	-0.779	-0.002
78	A	86	TYR	0	0.009	0.026	1.642	-26.427	-31.460	23.750	-10.211	-8.506	-0.044
79	A	87	CYS	0	-0.043	-0.024	1.722	-6.130	-14.078	18.116	-5.638	-4.531	0.042
80	A	88	SER	0	0.027	-0.010	2.241	-7.549	-6.200	4.520	-1.958	-3.911	-0.025
81	A	89	GLY	0	0.040	0.040	2.118	-10.973	-9.386	3.716	-2.440	-2.863	-0.038
82	A	90	GLY	0	0.030	0.014	2.733	-0.284	1.619	3.391	-2.173	-3.121	0.007
83	A	91	GLU	-1	-0.846	-0.949	2.255	-92.185	-87.826	2.795	-1.838	-5.316	-0.055
84	A	92	LEU	0	-0.005	-0.009	5.806	4.670	4.670	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.048	-0.032	6.719	3.898	3.898	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.871	-0.937	5.697	-33.356	-33.356	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.726	0.861	6.574	26.525	26.525	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.068	-0.022	11.145	1.902	1.902	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.899	-0.947	14.086	-16.111	-16.111	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.008	-0.020	14.902	0.545	0.545	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.946	-0.986	17.775	-13.528	-13.528	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.054	-0.009	19.750	0.949	0.949	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.026	-0.010	17.450	0.286	0.286	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.029	-0.004	13.945	-0.600	-0.600	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.017	0.009	17.932	0.659	0.659	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.811	-0.913	20.253	-12.944	-12.944	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.025	0.002	21.388	-0.401	-0.401	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.862	-0.919	16.389	-16.120	-16.120	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.027	-0.002	17.067	-0.956	-0.956	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.092	-0.069	17.820	-0.744	-0.744	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.914	0.973	13.693	17.652	17.652	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.016	-0.009	12.171	-0.640	-0.640	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.015	-0.007	15.049	-0.763	-0.763	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.053	-0.044	16.913	-0.328	-0.328	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.007	0.012	14.527	-1.021	-1.021	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.034	0.022	11.478	-0.397	-0.397	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.035	-0.020	14.371	0.406	0.406	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.020	0.003	17.152	0.544	0.544	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.046	0.020	13.686	0.413	0.413	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.004	-0.011	13.844	0.177	0.177	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.042	-0.022	15.411	0.945	0.945	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.008	0.010	14.096	0.966	0.966	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.009	0.005	10.938	0.582	0.582	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.031	-0.039	15.279	1.422	1.422	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.010	0.002	18.233	0.847	0.847	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.061	-0.022	14.905	0.699	0.699	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.039	-0.014	18.807	0.148	0.148	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.012	-0.016	12.429	0.052	0.052	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.046	-0.045	14.605	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.012	-0.014	6.143	4.253	4.253	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.813	0.881	10.370	18.859	18.859	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.796	-0.886	7.860	-35.519	-35.519	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.010	0.014	7.897	-5.094	-5.094	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.911	0.940	5.531	46.069	46.069	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.016	0.009	6.518	-4.321	-4.321	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.775	-0.884	3.397	-43.929	-43.307	0.009	-0.268	-0.363	-0.001
127	A	135	ASN	0	-0.097	-0.045	1.956	-60.748	-56.987	5.166	-4.761	-4.167	-0.066
128	A	136	LEU	0	-0.063	-0.019	3.521	9.432	9.618	0.003	-0.002	-0.187	0.000
129	A	137	LEU	0	0.029	0.008	2.330	-5.584	-1.385	3.165	-1.681	-5.682	-0.006
130	A	138	LEU	0	0.000	0.012	6.005	3.991	3.991	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.809	-0.912	5.436	-21.455	-21.455	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.859	-0.941	7.221	-19.730	-19.730	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.854	0.929	8.116	16.288	16.288	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.773	-0.873	9.140	-20.280	-20.280	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.123	-0.056	10.478	0.775	0.775	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.024	0.013	9.922	-1.525	-1.525	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.801	0.903	6.874	25.427	25.427	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.004	0.008	7.590	-4.212	-4.212	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.030	-0.022	2.698	-5.883	-4.249	0.355	-0.631	-1.359	0.002
140	A	148	ASP	-1	-0.838	-0.923	2.224	-55.353	-52.402	2.678	-2.166	-3.462	-0.003
141	A	149	PHE	0	0.020	-0.004	2.937	5.436	4.128	0.316	1.577	-0.584	0.001
142	A	150	GLY	0	-0.002	0.007	5.333	3.708	3.708	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.020	0.006	6.945	3.367	3.367	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.047	0.059	9.180	1.945	1.945	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.099	-0.071	10.934	1.542	1.542	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.025	0.034	14.423	-0.106	-0.106	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.005	0.016	17.399	0.396	0.396	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.911	0.974	19.987	13.544	13.544	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.031	0.009	20.990	-0.116	-0.116	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.004	0.000	23.605	0.240	0.240	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.028	-0.019	26.106	0.045	0.045	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.953	0.990	26.898	9.737	9.737	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.859	-0.913	23.919	-12.429	-12.429	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.806	0.883	18.295	14.446	14.446	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.019	0.015	22.969	-0.539	-0.539	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.057	-0.024	17.963	-0.155	-0.155	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.017	-0.007	21.794	0.119	0.119	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.856	0.906	15.317	17.764	17.764	0.000	0.000	0.000	0.000
159	A	167	MET	0	-0.005	0.016	19.052	-0.446	-0.446	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.091	-0.054	13.631	-0.791	-0.791	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.102	0.066	11.815	0.887	0.887	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.017	-0.021	9.697	-0.975	-0.975	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.008	-0.007	12.179	0.442	0.442	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.065	0.038	13.402	0.706	0.706	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.056	0.012	10.391	0.717	0.717	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.070	-0.021	14.211	0.390	0.390	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.047	0.018	16.489	0.726	0.726	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.031	0.021	19.768	0.137	0.137	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.778	-0.909	22.521	-13.642	-13.642	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.032	0.013	17.743	0.458	0.458	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.011	0.001	20.180	0.127	0.127	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.879	0.960	23.566	12.445	12.445	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.873	0.938	26.140	11.301	11.301	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.965	0.988	26.173	10.291	10.291	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.948	-0.983	25.459	-11.099	-11.099	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.009	-0.011	19.756	0.209	0.209	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.013	-0.022	23.386	0.034	0.034	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.012	-0.009	18.276	-0.396	-0.396	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.881	-0.951	18.956	-14.169	-14.169	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.011	0.002	19.782	-0.634	-0.634	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.029	0.026	16.543	-0.202	-0.202	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.695	-0.823	14.179	-21.978	-21.978	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.028	-0.009	15.912	-0.707	-0.707	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.018	0.005	17.141	0.364	0.364	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.009	0.011	12.782	-0.552	-0.552	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.024	-0.003	13.973	-1.221	-1.221	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.026	0.013	15.051	0.196	0.196	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.030	-0.008	14.333	0.402	0.402	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.035	0.011	10.747	-0.368	-0.368	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.046	-0.015	13.468	0.122	0.122	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.012	-0.022	16.714	0.906	0.906	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.008	0.014	13.672	0.564	0.564	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.033	-0.015	13.718	0.089	0.089	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.022	-0.018	15.978	0.732	0.732	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.011	0.020	18.857	0.777	0.777	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.053	0.041	16.638	0.490	0.490	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.880	-0.939	17.277	-14.545	-14.545	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.032	-0.023	12.990	-0.183	-0.183	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.004	-0.003	17.193	0.677	0.677	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.029	0.001	19.257	1.175	1.175	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.847	-0.910	18.399	-16.738	-16.738	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.071	-0.061	18.045	-1.323	-1.323	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.015	0.025	19.305	0.875	0.875	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.008	-0.023	22.362	0.486	0.486	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.800	-0.909	25.537	-10.908	-10.908	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.090	-0.031	26.977	0.159	0.159	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.046	-0.006	23.103	0.040	0.040	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.035	0.007	26.652	0.193	0.193	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.822	-0.909	24.173	-12.304	-12.304	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.094	-0.090	23.910	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.023	-0.020	25.855	0.275	0.275	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.797	-0.904	28.712	-10.190	-10.190	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.083	-0.033	25.470	0.271	0.271	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.784	0.883	28.063	11.266	11.266	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.962	-0.979	30.056	-9.130	-9.130	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.873	0.927	31.203	10.410	10.410	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.894	0.981	31.279	9.674	9.674	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.011	-0.027	28.591	-0.202	-0.202	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.013	0.003	30.027	-0.116	-0.116	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.027	-0.051	28.962	0.139	0.139	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.122	0.044	25.101	0.059	0.059	0.000	0.000	0.000	0.000
222	A	230	PRO	0	-0.032	0.069	21.629	0.139	0.139	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.040	-0.048	21.664	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.881	0.967	25.914	10.905	10.905	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.773	0.894	21.928	14.658	14.658	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.044	-0.006	21.818	-0.223	-0.223	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.803	-0.891	25.587	-10.152	-10.152	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.005	-0.034	27.612	-0.124	-0.124	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.135	-0.070	28.680	0.007	0.007	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.086	0.049	23.644	0.058	0.058	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.050	0.037	24.683	-0.326	-0.326	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.033	-0.019	26.396	0.030	0.030	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.025	-0.005	22.274	0.133	0.133	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.032	0.010	20.071	-0.096	-0.096	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.024	-0.019	23.789	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.773	0.892	26.409	11.453	11.453	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.010	0.008	19.841	0.067	0.067	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.008	0.007	19.449	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.004	0.011	23.276	0.566	0.566	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.799	-0.887	25.441	-11.768	-11.768	0.000	0.000	0.000	0.000
241	A	249	ASN	0	0.005	-0.009	26.502	-0.459	-0.459	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.043	0.011	24.609	0.046	0.046	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.036	-0.022	26.312	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.072	-0.031	29.407	0.231	0.231	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.715	0.861	21.705	13.963	13.963	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.020	0.011	24.027	0.167	0.167	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.068	0.034	24.329	-0.620	-0.620	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.083	0.016	19.258	0.203	0.203	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.034	-0.027	23.354	0.104	0.104	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.856	-0.938	26.686	-10.382	-10.382	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.016	-0.002	21.081	0.226	0.226	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.938	0.971	22.730	13.523	13.523	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.911	0.980	25.909	10.345	10.345	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.803	-0.886	26.273	-11.435	-11.435	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.968	0.977	28.427	9.764	9.764	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.020	-0.022	20.611	0.164	0.164	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.042	0.024	20.876	-0.448	-0.448	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.063	-0.044	25.250	-0.256	-0.256	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.897	0.966	27.703	11.091	11.091	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.027	-0.005	27.717	-0.345	-0.345	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.908	-0.945	24.761	-11.605	-11.605	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:324:M54)