FMO DATABASE

FMODB ID: XRK8P

Calculation Name: 4HYH-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(6-methoxy-1-oxo-1,3-dihydro-2h-isoindol-2-yl)-n-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide

ligand 3-letter code: 1AM

PDB ID: 4HYH

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	1AM
LigandFragmentNumber	262
LigandCharge	1AM=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3769750.62685
FMO2-HF: Nuclear repulsion	3661661.840348
FMO2-HF: Total energy	-108088.786502
FMO2-MP2: Total energy	-108401.551532

3D Structure

Snapshot

Ligand structure

1AM

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.
-454.485	-419.170	103.553	-48.723	-90.144	0.164

Interactive mode: IFIE and PIEDA for fragment #262(A:301:1AM)

Summations of interaction energy for fragment #262(A:301:1AM)

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.
-454.485	-419.17	103.553	-48.723	-90.144	-0.164

Interaction energy analysis for fragmet #262(A:301:1AM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.932

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	0.774	0.864	11.739	14.284	14.284	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.780	-0.874	14.715	-13.529	-13.529	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.043	-0.025	11.210	-0.570	-0.570	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.033	0.012	9.565	0.396	0.396	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.002	0.009	5.367	-1.282	-1.282	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.026	0.020	7.415	-2.389	-2.389	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.052	-0.041	2.236	-5.102	-0.996	4.559	-1.845	-6.820	0.014
8	A	16	GLY	0	0.076	0.031	2.806	-24.974	-21.535	0.804	-1.674	-2.568	-0.016
9	A	17	GLU	-1	-0.991	-0.983	4.175	-24.030	-23.813	0.000	-0.005	-0.212	0.000
10	A	18	GLY	0	0.058	0.021	5.657	-2.799	-2.799	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.039	-0.005	6.830	3.310	3.310	0.000	0.000	0.000	0.000
12	A	20	TYR	0	0.002	0.005	2.565	-4.947	-0.314	2.783	-1.671	-5.744	-0.014
13	A	21	GLY	0	-0.043	-0.023	4.806	3.800	3.894	-0.001	-0.006	-0.087	0.000
14	A	22	GLU	-1	-0.769	-0.861	5.584	-29.773	-29.773	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.046	-0.015	2.651	1.436	5.683	1.609	-1.237	-4.619	0.009
16	A	24	GLN	0	-0.030	-0.035	5.556	-1.687	-1.687	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.014	0.015	5.415	1.049	1.049	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.053	-0.037	7.143	1.332	1.332	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.077	0.026	9.796	0.048	0.048	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.086	-0.034	12.142	1.032	1.032	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.972	0.979	15.230	12.381	12.381	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.065	-0.017	18.137	0.363	0.363	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.001	-0.021	16.202	0.097	0.097	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.905	-0.938	13.477	-14.201	-14.201	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.978	-0.986	11.856	-15.188	-15.188	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.011	-0.004	7.708	-0.143	-0.143	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.036	-0.021	6.773	0.115	0.115	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.030	0.018	3.018	-1.660	-1.442	2.899	-0.960	-2.158	0.003
29	A	37	VAL	0	-0.044	-0.027	5.024	1.981	2.271	0.000	-0.050	-0.240	0.000
30	A	38	LYS	1	0.830	0.901	1.913	-12.445	-16.607	15.162	-4.719	-6.281	0.064
31	A	39	ILE	0	0.012	-0.005	5.830	2.735	2.735	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.001	-0.004	6.421	-1.109	-1.109	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.765	-0.897	9.199	-14.229	-14.229	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.044	-0.041	12.319	0.303	0.303	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.943	0.970	9.158	20.706	20.706	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.786	0.884	10.090	14.276	14.276	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.107	-0.067	12.823	0.458	0.458	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.039	-0.025	16.469	0.523	0.523	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.832	-0.888	16.057	-12.942	-12.942	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.052	-0.047	16.150	0.121	0.121	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.022	-0.002	10.747	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.826	-0.879	10.839	-13.708	-13.708	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.016	-0.023	9.651	1.081	1.081	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.060	0.025	6.798	0.071	0.071	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.971	0.984	9.719	11.508	11.508	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.904	0.951	11.892	14.230	14.230	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.784	-0.866	4.325	-9.351	-8.961	0.004	-0.066	-0.328	0.000
48	A	56	ILE	0	-0.011	-0.011	9.023	0.074	0.074	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.117	-0.070	10.290	0.191	0.191	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.023	0.006	10.344	0.217	0.217	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.035	0.004	5.644	-0.715	-0.715	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.865	0.945	9.759	11.531	11.531	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.064	-0.009	12.940	0.317	0.317	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.070	-0.024	8.852	0.048	0.048	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.030	-0.028	11.977	-0.418	-0.418	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.058	0.034	11.798	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.928	-0.959	11.175	-15.582	-15.582	0.000	0.000	0.000	0.000
58	A	66	ASN	0	0.007	-0.007	11.154	0.305	0.305	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.060	-0.022	8.352	-1.633	-1.633	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.027	0.000	2.190	-1.034	0.437	1.583	-0.884	-2.169	0.005
61	A	69	LYS	1	0.956	0.977	5.335	18.442	18.540	-0.001	-0.001	-0.097	0.000
62	A	70	PHE	0	-0.002	0.007	5.528	-0.397	-0.397	0.000	0.000	0.000	0.000
63	A	71	TYR	0	0.005	-0.004	7.031	0.328	0.328	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.005	-0.004	9.643	0.765	0.765	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.062	-0.043	10.240	-0.159	-0.159	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.920	0.955	11.898	12.468	12.468	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.918	0.969	13.540	11.066	11.066	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.909	-0.957	15.829	-12.235	-12.235	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.037	0.030	17.982	-0.210	-0.210	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.003	-0.032	16.749	0.394	0.394	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.032	0.045	12.901	-0.429	-0.429	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.048	0.003	10.576	0.899	0.899	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.076	0.031	9.727	-0.985	-0.985	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.028	-0.023	5.599	0.815	0.815	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.011	-0.004	7.082	-0.900	-0.900	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.000	-0.018	2.330	-1.727	-0.176	2.601	-1.089	-3.064	0.013
77	A	85	GLU	-1	-0.782	-0.893	4.205	-22.442	-21.786	0.001	-0.158	-0.499	0.000
78	A	86	TYR	0	0.023	0.006	2.206	-14.115	-8.194	6.284	-4.138	-8.068	-0.029
79	A	87	CYS	0	-0.038	-0.018	1.870	-5.219	-7.614	9.563	-2.995	-4.173	0.021
80	A	88	SER	0	0.035	-0.001	2.472	-9.292	-6.837	2.285	-1.358	-3.382	-0.019
81	A	89	GLY	0	0.033	0.030	2.586	-5.050	-3.840	1.489	-1.082	-1.617	-0.015
82	A	90	GLY	0	0.014	0.003	2.628	-2.313	-0.566	4.228	-2.718	-3.256	0.003
83	A	91	GLU	-1	-0.825	-0.895	1.561	-149.799	-154.172	26.634	-12.374	-9.887	-0.139
84	A	92	LEU	0	0.021	-0.005	5.738	5.894	6.040	-0.001	-0.003	-0.142	0.000
85	A	93	PHE	0	-0.042	-0.025	6.506	4.755	4.755	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.869	-0.936	5.328	-41.411	-41.411	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.696	0.828	6.104	31.449	31.449	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.080	-0.031	11.344	2.603	2.603	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.886	-0.935	13.810	-17.923	-17.923	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.014	-0.023	14.585	0.862	0.862	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.959	-0.993	17.309	-13.943	-13.943	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.036	-0.006	19.406	1.042	1.042	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.029	-0.011	17.302	0.446	0.446	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.032	-0.008	13.479	-0.757	-0.757	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.013	0.005	17.326	0.847	0.847	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.803	-0.902	19.574	-13.506	-13.506	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.030	0.004	20.922	-0.373	-0.373	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.863	-0.920	15.815	-17.430	-17.430	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.026	-0.002	16.578	-0.943	-0.943	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.072	-0.058	17.296	-0.567	-0.567	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.897	0.965	13.227	18.615	18.615	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.018	-0.008	11.665	-0.393	-0.393	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.024	0.000	14.355	-0.419	-0.419	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.056	-0.032	16.353	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.002	0.004	14.321	-0.853	-0.853	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.026	0.017	10.935	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.034	-0.022	13.686	0.826	0.826	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.037	-0.006	16.707	0.719	0.719	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.052	0.021	13.575	0.597	0.597	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.002	-0.011	13.659	0.526	0.526	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.031	-0.016	15.569	0.962	0.962	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.008	0.021	13.415	0.909	0.909	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.002	-0.005	11.356	0.680	0.680	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.027	-0.031	15.538	1.214	1.214	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.002	0.007	18.841	0.750	0.750	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.070	-0.029	14.620	0.639	0.639	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.039	-0.012	19.120	0.257	0.257	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.012	-0.012	12.800	0.136	0.136	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.051	-0.048	14.789	-0.211	-0.211	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.009	-0.016	6.404	3.013	3.013	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.826	0.899	10.321	16.163	16.163	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.804	-0.887	7.493	-33.608	-33.608	0.000	0.000	0.000	0.000
123	A	131	ILE	0	-0.002	0.005	7.646	-4.364	-4.364	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.896	0.934	5.618	45.115	45.115	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.035	0.017	6.676	-3.881	-3.881	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.814	-0.907	3.241	-47.095	-46.525	0.008	-0.128	-0.450	-0.001
127	A	135	ASN	0	-0.067	-0.036	2.255	-51.134	-47.989	5.436	-3.845	-4.735	-0.051
128	A	136	LEU	0	-0.069	-0.016	3.382	9.050	9.204	-0.002	0.237	-0.389	0.000
129	A	137	LEU	0	0.026	0.002	2.105	-7.226	-6.956	9.814	-2.036	-8.048	-0.005
130	A	138	LEU	0	0.000	0.017	5.865	6.295	6.295	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.785	-0.876	5.505	-22.527	-22.527	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.840	-0.934	7.316	-20.160	-20.160	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.832	0.917	8.305	16.274	16.274	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.746	-0.846	8.544	-23.186	-23.186	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.156	-0.079	10.075	0.998	0.998	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.030	0.018	9.341	-1.653	-1.653	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.795	0.889	6.772	23.916	23.916	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.012	-0.002	6.907	-4.946	-4.946	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.016	-0.014	2.409	-5.611	-2.932	2.271	-1.426	-3.525	-0.005
140	A	148	ASP	-1	-0.830	-0.910	2.850	-43.671	-37.424	3.497	-2.857	-6.887	-0.003
141	A	149	PHE	0	0.023	-0.010	3.858	-1.996	-1.811	0.045	0.374	-0.604	0.001
142	A	150	GLY	0	-0.008	0.003	4.799	1.489	1.595	-0.001	-0.009	-0.095	0.000
143	A	151	LEU	0	-0.042	-0.027	5.773	1.018	1.018	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.005	0.032	8.540	0.909	0.909	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.064	-0.045	10.706	1.231	1.231	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.002	0.019	14.164	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.017	-0.021	17.546	0.242	0.242	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.891	0.956	20.085	11.985	11.985	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.017	0.005	21.598	-0.175	-0.175	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.004	-0.002	23.934	0.182	0.182	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.005	-0.006	26.414	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.948	0.981	27.060	8.772	8.772	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.840	-0.901	24.021	-11.266	-11.266	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.834	0.928	20.886	11.037	11.037	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.014	0.013	22.539	-0.427	-0.427	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.043	-0.018	16.829	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.048	0.008	19.929	0.006	0.006	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.926	0.970	15.786	13.225	13.225	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.056	0.041	16.980	-0.353	-0.353	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.085	-0.052	11.602	0.037	0.037	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.091	0.059	11.267	0.820	0.820	0.000	0.000	0.000	0.000
162	A	170	THR	0	0.000	-0.012	9.856	-1.277	-1.277	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.011	-0.005	12.416	0.502	0.502	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.070	0.040	13.491	0.737	0.737	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.056	0.011	10.522	0.608	0.608	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.068	-0.017	14.477	0.597	0.597	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.047	0.019	16.529	0.582	0.582	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.046	0.025	19.791	0.097	0.097	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.792	-0.905	22.297	-13.039	-13.039	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.044	0.001	16.753	0.450	0.450	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.010	-0.005	20.079	0.136	0.136	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.916	0.964	23.043	11.522	11.522	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.888	0.954	25.140	11.195	11.195	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.976	0.992	24.569	9.234	9.234	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.943	-0.985	23.981	-10.355	-10.355	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.024	-0.016	18.814	0.189	0.189	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.018	-0.034	22.581	0.059	0.059	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.032	0.004	18.344	-0.382	-0.382	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.880	-0.944	18.808	-12.966	-12.966	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.015	0.000	19.421	-0.612	-0.612	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.020	0.023	16.157	-0.287	-0.287	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.693	-0.817	13.953	-19.579	-19.579	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.033	-0.017	15.802	-0.827	-0.827	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.020	0.001	17.384	0.278	0.278	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.012	0.000	12.907	-0.178	-0.178	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.044	-0.012	14.072	-1.327	-1.327	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.030	0.022	15.085	-0.057	-0.057	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.025	0.000	14.561	0.258	0.258	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.038	0.009	10.927	-0.529	-0.529	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.041	-0.010	13.605	-0.129	-0.129	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.005	-0.020	16.667	0.786	0.786	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.007	0.001	13.815	0.457	0.457	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.045	-0.023	13.506	-0.185	-0.185	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.015	-0.013	15.854	0.673	0.673	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.003	0.013	18.914	0.845	0.845	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.076	0.059	16.650	0.462	0.462	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.873	-0.935	17.003	-15.551	-15.551	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.025	-0.017	12.811	0.071	0.071	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.003	-0.001	17.141	0.710	0.710	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.031	-0.001	19.198	1.257	1.257	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.841	-0.907	18.220	-17.442	-17.442	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.090	-0.091	17.993	-1.041	-1.041	0.000	0.000	0.000	0.000
203	A	211	PRO	0	0.000	0.029	19.371	0.794	0.794	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.032	-0.019	22.438	0.315	0.315	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.854	-0.942	25.451	-10.564	-10.564	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.033	-0.016	26.250	0.105	0.105	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.069	0.000	22.844	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.063	0.048	26.203	0.271	0.271	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.807	-0.900	23.622	-12.894	-12.894	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.055	-0.048	24.023	0.011	0.011	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.037	-0.049	25.632	0.381	0.381	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.840	-0.932	28.306	-10.588	-10.588	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.078	-0.037	25.746	0.272	0.272	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.803	0.907	28.100	11.247	11.247	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.966	-0.979	30.171	-9.099	-9.099	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.893	0.942	31.231	10.115	10.115	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.901	0.980	31.204	9.942	9.942	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.042	-0.042	28.738	-0.223	-0.223	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.007	0.016	30.236	-0.118	-0.118	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.013	-0.013	28.715	0.111	0.111	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.003	0.025	24.672	0.139	0.139	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.078	0.021	21.240	0.300	0.300	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.022	-0.015	21.957	0.030	0.030	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.879	0.959	26.077	11.628	11.628	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.757	0.875	21.811	15.763	15.763	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.041	-0.002	21.974	-0.213	-0.213	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.792	-0.904	25.569	-10.588	-10.588	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.006	-0.020	27.512	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.095	-0.046	28.358	0.075	0.075	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.064	0.041	23.493	0.083	0.083	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.030	0.024	24.618	-0.242	-0.242	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.023	-0.014	26.363	0.084	0.084	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.031	-0.008	22.009	0.194	0.194	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.030	0.007	20.136	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.017	-0.013	23.856	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.767	0.882	26.422	11.402	11.402	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.004	-0.003	20.018	0.122	0.122	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.015	0.010	19.713	-0.117	-0.117	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.009	0.017	23.596	0.505	0.505	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.816	-0.908	25.531	-11.415	-11.415	0.000	0.000	0.000	0.000
241	A	249	ASN	0	0.001	0.018	26.471	-0.263	-0.263	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.037	0.017	24.585	0.068	0.068	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.077	-0.074	26.180	0.086	0.086	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.034	-0.016	29.265	0.206	0.206	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.708	0.856	21.596	13.413	13.413	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.015	0.015	24.131	0.197	0.197	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.065	0.027	24.364	-0.544	-0.544	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.081	0.021	19.066	0.144	0.144	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.029	-0.027	23.182	0.021	0.021	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.830	-0.919	26.440	-9.999	-9.999	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.001	0.004	20.957	0.150	0.150	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.931	0.968	22.110	12.817	12.817	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.874	0.957	25.451	10.064	10.064	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.801	-0.888	25.953	-11.423	-11.423	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.961	0.978	28.012	9.926	9.926	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.025	-0.029	20.185	0.138	0.138	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.026	0.014	20.453	-0.490	-0.490	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.061	-0.044	24.772	-0.202	-0.202	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.902	0.971	27.181	11.459	11.459	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.030	-0.003	26.969	-0.384	-0.384	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.906	-0.947	23.829	-12.070	-12.070	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:1AM)