FMO DATABASE

FMODB ID: XVZ1X

Calculation Name: 3TKH-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone

ligand 3-letter code: 07S

PDB ID: 3TKH

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	07S
LigandFragmentNumber	262
LigandCharge	07S=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3771112.852533
FMO2-HF: Nuclear repulsion	3663003.99671
FMO2-HF: Total energy	-108108.855822
FMO2-MP2: Total energy	-108421.673552

3D Structure

Snapshot

Ligand structure

07S

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.
-293.673	-265.824	56.493	-23.864	-60.481	0.020

Interactive mode: IFIE and PIEDA for fragment #262(A:325:07S)

Summations of interaction energy for fragment #262(A:325:07S)

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.
-293.673	-265.824	56.493	-23.864	-60.481	-0.02

Interaction energy analysis for fragmet #262(A:325:07S)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.979 / q_NPA : 1.007

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	0.766	0.868	11.212	14.935	14.935	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.828	-0.904	14.894	-14.735	-14.735	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.018	-0.015	11.553	-0.888	-0.888	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.004	-0.011	8.805	0.298	0.298	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.003	0.007	3.827	-1.260	-0.772	0.003	-0.071	-0.420	0.000
6	A	14	THR	0	0.054	0.045	6.904	1.020	1.020	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.078	-0.038	2.611	-9.623	-5.153	4.743	-1.848	-7.365	0.017
8	A	16	GLY	0	0.059	0.026	2.379	-11.360	-10.156	2.009	-1.074	-2.140	-0.015
9	A	17	GLU	-1	-0.939	-0.967	5.085	-20.116	-20.073	-0.001	-0.008	-0.034	0.000
10	A	18	GLY	0	0.006	0.014	6.725	0.346	0.346	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.039	-0.035	7.655	1.116	1.116	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.060	-0.047	6.409	1.078	1.078	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.065	0.023	8.342	1.004	1.004	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.891	-0.911	7.487	-20.553	-20.553	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.019	-0.014	2.333	0.370	1.755	2.933	-0.848	-3.469	0.002
16	A	24	GLN	0	-0.037	-0.031	5.334	-3.055	-2.895	-0.001	-0.007	-0.152	0.000
17	A	25	LEU	0	0.017	0.016	5.333	1.715	1.715	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.041	-0.031	7.449	0.914	0.914	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.057	0.025	9.729	-0.490	-0.490	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.063	-0.017	12.344	1.531	1.531	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.999	0.990	15.012	11.794	11.794	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.065	-0.031	18.488	0.272	0.272	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.008	-0.052	15.705	-0.121	-0.121	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.928	-0.950	14.494	-17.190	-17.190	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.917	-0.925	11.983	-16.069	-16.069	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.009	0.003	7.558	0.096	0.096	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.050	-0.033	6.288	0.768	0.768	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.021	0.022	2.977	-3.386	-1.711	1.262	-0.890	-2.047	0.008
29	A	37	VAL	0	-0.034	-0.029	4.864	1.703	1.920	0.000	-0.024	-0.193	0.000
30	A	38	LYS	1	0.858	0.927	2.982	13.251	14.431	0.102	-0.354	-0.929	0.003
31	A	39	ILE	0	0.010	-0.002	6.011	1.355	1.355	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.076	-0.037	7.603	-0.577	-0.577	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.780	-0.883	10.155	-10.957	-10.957	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.104	-0.054	11.615	-0.245	-0.245	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.979	0.995	11.865	13.734	13.734	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.882	0.924	15.149	9.506	9.506	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.050	-0.024	18.126	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.015	0.010	20.226	0.176	0.176	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.894	-0.944	21.751	-7.871	-7.871	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.023	0.005	21.228	0.037	0.037	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.056	-0.036	18.631	-0.260	-0.260	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.813	-0.915	15.647	-9.757	-9.757	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.050	-0.020	9.931	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.138	0.070	8.273	0.094	0.094	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.940	0.981	10.905	9.199	9.199	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.860	0.933	12.492	10.271	10.271	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.775	-0.865	4.485	-12.804	-12.695	-0.001	-0.009	-0.100	0.000
48	A	56	ILE	0	-0.001	0.006	8.861	0.148	0.148	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.096	-0.049	10.407	0.131	0.131	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.036	-0.001	10.037	0.123	0.123	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.027	-0.004	5.550	0.071	0.071	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.875	0.951	9.665	10.087	10.087	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.067	-0.017	13.073	0.119	0.119	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.048	-0.009	8.808	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.021	-0.031	12.047	-0.577	-0.577	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.042	0.028	11.807	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.931	-0.962	11.207	-13.569	-13.569	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.014	-0.023	10.974	-0.209	-0.209	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.062	-0.024	8.384	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.010	0.006	2.178	-1.750	-0.603	1.654	-0.665	-2.136	0.003
61	A	69	LYS	1	0.938	0.968	5.333	15.523	15.606	-0.001	0.000	-0.082	0.000
62	A	70	PHE	0	0.005	0.003	5.982	0.153	0.153	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.008	-0.009	6.958	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.053	-0.027	10.161	0.427	0.427	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.007	-0.006	10.410	-0.353	-0.353	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.962	0.984	12.344	11.037	11.037	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.913	0.966	14.247	9.765	9.765	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.916	-0.965	16.491	-11.095	-11.095	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.004	0.007	18.676	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.057	-0.045	18.285	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.063	0.053	13.589	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.048	-0.012	11.393	0.627	0.627	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.056	0.028	10.385	-0.669	-0.669	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.026	-0.034	5.922	0.628	0.628	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.025	0.003	7.229	-0.437	-0.437	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.010	-0.014	2.530	-2.285	-0.566	2.153	-0.939	-2.934	0.012
77	A	85	GLU	-1	-0.748	-0.856	4.599	-20.084	-19.570	-0.001	-0.098	-0.416	0.000
78	A	86	TYR	0	0.009	0.005	2.260	-14.423	-7.519	5.350	-3.779	-8.474	-0.008
79	A	87	CYS	0	-0.017	-0.006	1.923	-7.724	-12.179	14.239	-4.043	-5.740	0.036
80	A	88	SER	0	0.038	0.002	1.872	-25.758	-25.215	8.602	-4.147	-4.999	-0.057
81	A	89	GLY	0	0.013	0.016	2.579	-21.681	-17.988	1.941	-2.286	-3.349	-0.031
82	A	90	GLY	0	-0.026	-0.023	2.579	-10.201	-7.519	4.999	-3.356	-4.326	-0.001
83	A	91	GLU	-1	-0.882	-0.952	3.404	-30.837	-31.824	0.159	2.919	-2.091	0.000
84	A	92	LEU	0	-0.012	-0.016	6.211	-1.857	-1.857	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.042	-0.027	8.211	1.971	1.971	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.873	-0.940	4.317	-53.047	-52.665	0.000	-0.047	-0.334	0.000
87	A	95	ARG	1	0.714	0.851	4.903	44.536	44.536	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.066	-0.020	8.125	3.329	3.329	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.895	-0.944	10.502	-21.707	-21.707	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.015	-0.025	10.571	1.710	1.710	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.955	-0.993	13.837	-14.213	-14.213	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.046	-0.011	14.499	1.147	1.147	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.022	-0.002	14.565	0.767	0.767	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.024	-0.002	11.833	-1.664	-1.664	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.012	0.005	13.205	1.496	1.496	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.800	-0.907	16.319	-13.378	-13.378	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.026	0.006	18.325	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.872	-0.927	13.141	-21.125	-21.125	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.032	0.004	15.940	-0.425	-0.425	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.090	-0.068	17.243	-0.122	-0.122	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.905	0.965	12.892	21.507	21.507	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.008	-0.016	10.815	0.299	0.299	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.024	0.001	15.843	0.610	0.610	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.063	-0.050	18.650	0.209	0.209	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.006	0.009	14.051	-0.476	-0.476	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.033	0.018	13.417	0.506	0.506	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.039	-0.024	15.163	1.068	1.068	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.035	-0.003	16.342	0.692	0.692	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.058	0.024	13.293	0.526	0.526	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.010	-0.008	14.158	0.608	0.608	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.035	-0.020	15.951	0.651	0.651	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.009	0.022	13.403	0.504	0.504	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.004	-0.001	11.210	0.487	0.487	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.030	-0.040	15.458	0.620	0.620	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.004	0.004	18.695	0.458	0.458	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.067	-0.025	14.620	0.381	0.381	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.033	-0.009	18.704	0.164	0.164	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.012	-0.020	12.417	0.160	0.160	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.044	-0.047	15.177	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.034	-0.003	7.132	0.543	0.543	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.775	0.855	11.286	11.036	11.036	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.813	-0.899	10.000	-15.899	-15.899	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.021	0.021	10.789	-1.012	-1.012	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.907	0.942	9.798	19.649	19.649	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.002	0.000	11.154	-0.237	-0.237	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.811	-0.908	7.781	-24.601	-24.601	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.048	-0.016	6.341	-2.306	-2.306	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.085	-0.021	7.321	2.639	2.639	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.049	0.013	2.756	-5.362	-3.972	5.591	-1.150	-5.831	0.000
130	A	138	LEU	0	-0.007	0.013	5.620	4.429	4.429	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.794	-0.899	5.283	-30.019	-30.019	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.890	-0.956	7.145	-27.858	-27.858	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.866	0.934	8.547	19.622	19.622	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.766	-0.864	8.142	-32.988	-32.988	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.128	-0.060	10.018	2.896	2.896	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.025	0.014	9.494	-1.689	-1.689	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.780	0.876	6.560	22.031	22.031	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.014	-0.002	7.320	-1.046	-1.046	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.015	-0.013	2.897	-0.569	0.956	0.612	-0.615	-1.521	0.008
140	A	148	ASP	-1	-0.830	-0.911	3.041	-19.957	-18.415	0.135	-0.518	-1.159	0.003
141	A	149	PHE	0	0.028	-0.006	3.756	-0.815	-0.579	0.011	-0.007	-0.240	0.000
142	A	150	GLY	0	0.027	0.026	6.005	0.454	0.454	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.057	-0.033	7.658	0.674	0.674	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.055	0.073	9.786	0.411	0.411	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.113	-0.089	11.462	0.454	0.454	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.041	0.049	14.850	-0.098	-0.098	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.004	0.005	17.639	0.184	0.184	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.895	0.970	20.389	9.263	9.263	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.025	0.005	21.525	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.010	0.007	23.904	0.082	0.082	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.016	-0.014	26.187	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.958	0.990	27.047	7.252	7.252	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.859	-0.913	24.418	-8.645	-8.645	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.800	0.885	19.036	9.106	9.106	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.021	0.017	23.522	-0.244	-0.244	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.073	-0.035	18.680	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.036	0.002	22.497	0.025	0.025	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.908	0.967	15.990	10.455	10.455	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.052	0.036	20.085	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.127	-0.075	14.814	0.019	0.019	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.110	0.066	13.998	0.264	0.264	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.016	-0.019	12.991	-0.285	-0.285	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.017	-0.006	15.683	0.013	0.013	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.063	0.041	17.635	0.388	0.388	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.047	0.008	14.760	0.142	0.142	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.067	-0.021	18.220	0.341	0.341	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.068	0.028	19.768	0.142	0.142	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.031	0.017	22.616	0.178	0.178	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.797	-0.894	24.353	-9.617	-9.617	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.021	-0.003	19.524	0.264	0.264	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.002	0.008	23.217	0.124	0.124	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.904	0.960	26.131	9.092	9.092	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.888	0.947	27.901	8.310	8.310	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.968	0.995	27.383	7.392	7.392	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.955	-0.991	26.382	-7.794	-7.794	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.004	-0.003	20.753	0.042	0.042	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.008	-0.025	24.208	0.076	0.076	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.015	-0.008	19.050	-0.204	-0.204	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.875	-0.941	19.916	-9.785	-9.785	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.008	-0.005	20.772	-0.388	-0.388	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.022	0.026	18.169	-0.244	-0.244	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.704	-0.822	15.370	-12.524	-12.524	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.025	-0.001	17.754	-0.545	-0.545	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.025	0.006	20.665	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.013	0.006	16.103	-0.381	-0.381	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.030	-0.009	17.188	-0.850	-0.850	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.029	0.016	18.375	-0.428	-0.428	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.023	-0.005	19.191	-0.198	-0.198	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.031	0.008	15.111	-0.590	-0.590	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.039	-0.010	17.866	-0.720	-0.720	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.008	-0.020	19.948	0.076	0.076	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.004	0.011	16.307	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.043	-0.020	14.886	-0.870	-0.870	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.013	-0.017	16.182	-0.135	-0.135	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.002	0.017	18.809	0.505	0.505	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.078	0.057	15.524	0.227	0.227	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.868	-0.936	16.332	-13.971	-13.971	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.024	-0.017	16.890	0.250	0.250	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.011	-0.003	20.649	0.363	0.363	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.039	0.004	23.652	0.678	0.678	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.852	-0.916	22.900	-13.059	-13.059	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.078	-0.082	22.304	-0.433	-0.433	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.020	0.025	23.199	0.327	0.327	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.033	-0.024	26.349	0.358	0.358	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.806	-0.892	29.294	-8.723	-8.723	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.055	-0.023	30.981	0.023	0.023	0.000	0.000	0.000	0.000
207	A	215	CYS	0	0.005	0.016	28.093	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.005	-0.009	30.766	0.244	0.244	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.828	-0.914	27.397	-10.684	-10.684	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.062	-0.052	28.160	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.019	-0.017	30.335	0.185	0.185	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.799	-0.905	32.333	-9.106	-9.106	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.082	-0.034	29.678	0.079	0.079	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.767	0.852	32.213	8.952	8.952	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.969	-0.981	34.459	-7.999	-7.999	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.887	0.940	34.832	8.743	8.743	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.902	0.979	34.065	8.573	8.573	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.036	-0.040	31.034	-0.231	-0.231	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.026	0.026	30.539	-0.181	-0.181	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.013	-0.021	29.944	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.004	0.023	24.663	0.016	0.016	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.061	0.025	22.674	0.336	0.336	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.003	-0.025	24.253	-0.196	-0.196	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.882	0.954	26.521	10.709	10.709	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.770	0.890	20.013	14.893	14.893	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.057	-0.005	22.528	-0.327	-0.327	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.781	-0.896	24.532	-10.451	-10.451	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.005	-0.024	26.564	0.100	0.100	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.097	-0.041	28.147	0.227	0.227	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.051	0.029	24.222	0.230	0.230	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.035	0.022	26.460	0.083	0.083	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.028	-0.018	28.207	0.252	0.252	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.034	-0.007	25.074	0.304	0.304	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.031	0.009	23.975	0.200	0.200	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.016	-0.012	27.970	0.253	0.253	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.771	0.890	29.746	10.054	10.054	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.007	0.001	23.178	0.189	0.189	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.015	0.008	23.555	0.100	0.100	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.001	0.018	27.087	0.309	0.309	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.808	-0.900	28.372	-8.917	-8.917	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.001	-0.010	29.101	-0.114	-0.114	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.046	0.011	26.396	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.051	-0.030	28.153	0.030	0.030	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.062	-0.025	30.885	0.116	0.116	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.705	0.842	23.831	10.066	10.066	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.015	0.013	26.411	0.134	0.134	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.068	0.030	25.767	-0.315	-0.315	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.080	0.022	20.097	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.048	-0.033	24.309	-0.119	-0.119	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.867	-0.941	27.192	-8.771	-8.771	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.021	-0.006	23.252	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.942	0.974	22.292	10.801	10.801	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.941	0.993	26.582	8.555	8.555	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.801	-0.887	28.296	-10.401	-10.401	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.962	0.975	30.075	9.496	9.496	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.021	-0.020	21.686	0.178	0.178	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.037	0.022	22.100	-0.527	-0.527	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.061	-0.045	26.203	-0.365	-0.365	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.900	0.976	27.252	11.404	11.404	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.024	-0.006	26.453	-0.392	-0.392	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.908	-0.947	22.640	-13.294	-13.294	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:325:07S)