FMO DATABASE

FMODB ID: P922X

Calculation Name: 2E9V-B-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 18-chloro-2-oxo-17-[(pyridin-4-ylmethyl)amino]-2,3,11,12,13,14-hexahydro-1h,10h-4,8-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecine-7-carbonitrile

ligand 3-letter code: 85A

PDB ID: 2E9V

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3769870.777478
FMO2-HF: Nuclear repulsion	3661630.384239
FMO2-HF: Total energy	-108240.39324
FMO2-MP2: Total energy	-108553.705339

3D Structure

Snapshot

Ligand structure

85A

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.
-138.022	-107.346	64.948	-26.345	-69.285	-0.026

Interactive mode: IFIE and PIEDA for fragment #262(B:2001:85A)

Summations of interaction energy for fragment #262(B:2001:85A)

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.
-138.022	-107.346	64.948	-26.345	-69.285	0.026

Interaction energy analysis for fragmet #262(B:2001:85A)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.027

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	0.750	0.858	10.690	-0.950	-0.950	0.000	0.000	0.000	0.000
2	B	10	ASP	-1	-0.816	-0.886	14.596	0.651	0.651	0.000	0.000	0.000	0.000
3	B	11	LEU	0	-0.032	-0.037	11.998	0.141	0.141	0.000	0.000	0.000	0.000
4	B	12	VAL	0	0.001	0.000	9.764	-0.169	-0.169	0.000	0.000	0.000	0.000
5	B	13	GLN	0	-0.017	-0.006	4.186	-1.200	-0.763	0.001	-0.037	-0.401	0.000
6	B	14	THR	0	0.032	0.013	6.122	0.706	0.706	0.000	0.000	0.000	0.000
7	B	15	LEU	0	-0.047	-0.020	2.690	-6.470	-1.231	4.333	-1.871	-7.700	0.019
8	B	16	GLY	0	0.075	0.024	1.950	-10.031	-7.935	4.692	-3.185	-3.604	-0.008
9	B	17	GLU	-1	-0.936	-0.970	2.890	2.890	1.474	0.031	1.971	-0.586	-0.002
10	B	18	GLY	0	0.028	0.011	6.025	-1.107	-1.107	0.000	0.000	0.000	0.000
11	B	19	ALA	0	-0.056	-0.020	7.664	0.468	0.468	0.000	0.000	0.000	0.000
12	B	20	TYR	0	-0.055	-0.051	3.461	-0.876	-0.268	0.013	-0.160	-0.462	-0.001
13	B	21	GLY	0	0.019	-0.022	8.547	0.238	0.238	0.000	0.000	0.000	0.000
14	B	22	GLU	-1	-0.885	-0.887	5.623	-0.390	-0.390	0.000	0.000	0.000	0.000
15	B	23	VAL	0	-0.022	0.005	2.479	-3.355	0.304	2.074	-1.284	-4.449	0.016
16	B	24	GLN	0	-0.038	-0.032	5.114	-1.248	-0.972	-0.001	-0.011	-0.265	0.000
17	B	25	LEU	0	0.021	0.023	5.215	0.108	0.424	-0.001	-0.014	-0.301	0.000
18	B	26	ALA	0	-0.026	-0.020	7.191	-0.595	-0.595	0.000	0.000	0.000	0.000
19	B	27	VAL	0	0.091	0.039	9.485	0.151	0.151	0.000	0.000	0.000	0.000
20	B	28	ASN	0	-0.049	-0.029	12.008	-0.185	-0.185	0.000	0.000	0.000	0.000
21	B	29	ARG	1	0.934	0.948	14.858	-0.522	-0.522	0.000	0.000	0.000	0.000
22	B	30	VAL	0	-0.050	-0.037	17.837	-0.067	-0.067	0.000	0.000	0.000	0.000
23	B	31	THR	0	0.014	0.020	16.325	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	32	GLU	-1	-0.908	-0.941	15.347	0.669	0.669	0.000	0.000	0.000	0.000
25	B	33	GLU	-1	-0.976	-0.984	12.233	0.850	0.850	0.000	0.000	0.000	0.000
26	B	34	ALA	0	0.022	0.012	8.007	0.013	0.013	0.000	0.000	0.000	0.000
27	B	35	VAL	0	-0.077	-0.041	6.131	-0.151	-0.151	0.000	0.000	0.000	0.000
28	B	36	ALA	0	0.039	0.025	2.893	-1.208	0.637	0.793	-0.851	-1.787	0.006
29	B	37	VAL	0	-0.034	-0.025	4.724	-0.631	-0.357	-0.001	-0.013	-0.261	0.000
30	B	38	LYS	1	0.877	0.941	2.321	-25.244	-25.024	3.530	-1.314	-2.436	0.018
31	B	39	ILE	0	-0.003	-0.005	6.642	-0.222	-0.222	0.000	0.000	0.000	0.000
32	B	40	VAL	0	0.028	0.013	8.506	0.050	0.050	0.000	0.000	0.000	0.000
33	B	41	ASP	-1	-0.814	-0.887	10.976	0.874	0.874	0.000	0.000	0.000	0.000
34	B	42	MET	0	-0.106	-0.069	14.009	0.091	0.091	0.000	0.000	0.000	0.000
35	B	43	LYS	1	0.977	0.989	14.729	-0.946	-0.946	0.000	0.000	0.000	0.000
36	B	44	ARG	1	0.838	0.914	18.318	-0.452	-0.452	0.000	0.000	0.000	0.000
37	B	45	ALA	0	0.060	0.003	19.725	0.075	0.075	0.000	0.000	0.000	0.000
38	B	46	VAL	0	-0.025	-0.020	18.947	-0.080	-0.080	0.000	0.000	0.000	0.000
39	B	47	ASP	-1	-0.913	-0.944	16.232	0.763	0.763	0.000	0.000	0.000	0.000
40	B	48	CYS	0	0.058	0.030	13.771	0.177	0.177	0.000	0.000	0.000	0.000
41	B	49	PRO	0	-0.020	0.028	14.241	0.270	0.270	0.000	0.000	0.000	0.000
42	B	50	GLU	-1	-0.911	-0.948	15.841	1.027	1.027	0.000	0.000	0.000	0.000
43	B	51	ASN	0	-0.089	-0.050	11.746	-0.091	-0.091	0.000	0.000	0.000	0.000
44	B	52	ILE	0	0.085	0.035	8.054	0.337	0.337	0.000	0.000	0.000	0.000
45	B	53	LYS	1	0.953	0.968	9.900	-1.399	-1.399	0.000	0.000	0.000	0.000
46	B	54	LYS	1	0.897	0.947	11.724	-1.567	-1.567	0.000	0.000	0.000	0.000
47	B	55	GLU	-1	-0.766	-0.868	3.634	15.100	15.743	0.070	-0.230	-0.483	-0.001
48	B	56	ILE	0	-0.018	0.000	8.075	0.218	0.218	0.000	0.000	0.000	0.000
49	B	57	CYS	0	-0.116	-0.063	10.026	-0.400	-0.400	0.000	0.000	0.000	0.000
50	B	58	ILE	0	0.056	0.026	9.905	-0.364	-0.364	0.000	0.000	0.000	0.000
51	B	59	ASN	0	0.029	-0.002	5.291	-1.152	-1.081	-0.001	0.000	-0.070	0.000
52	B	60	LYS	1	0.871	0.946	9.554	-1.880	-1.880	0.000	0.000	0.000	0.000
53	B	61	MET	0	-0.078	-0.031	12.994	-0.238	-0.238	0.000	0.000	0.000	0.000
54	B	62	LEU	0	-0.027	0.001	8.660	-0.223	-0.223	0.000	0.000	0.000	0.000
55	B	63	ASN	0	-0.041	-0.027	11.976	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	64	HIS	0	0.027	0.029	11.555	-0.050	-0.050	0.000	0.000	0.000	0.000
57	B	65	GLU	-1	-0.881	-0.941	11.057	-0.028	-0.028	0.000	0.000	0.000	0.000
58	B	66	ASN	0	-0.047	-0.036	10.987	0.007	0.007	0.000	0.000	0.000	0.000
59	B	67	VAL	0	-0.059	-0.017	8.289	-0.125	-0.125	0.000	0.000	0.000	0.000
60	B	68	VAL	0	-0.017	0.006	2.081	-1.210	-1.128	3.449	-0.958	-2.573	0.003
61	B	69	LYS	1	0.917	0.952	5.189	0.847	0.957	-0.001	-0.003	-0.107	0.000
62	B	70	PHE	0	0.018	0.013	5.351	-0.575	-0.575	0.000	0.000	0.000	0.000
63	B	71	TYR	0	0.009	0.000	7.217	-0.271	-0.271	0.000	0.000	0.000	0.000
64	B	72	GLY	0	0.012	0.019	9.454	-0.108	-0.108	0.000	0.000	0.000	0.000
65	B	73	HIS	0	-0.001	-0.021	10.143	0.159	0.159	0.000	0.000	0.000	0.000
66	B	74	ARG	1	0.824	0.888	12.246	-1.327	-1.327	0.000	0.000	0.000	0.000
67	B	75	ARG	1	0.976	0.991	14.324	-1.068	-1.068	0.000	0.000	0.000	0.000
68	B	76	GLU	-1	-0.930	-0.940	16.030	0.849	0.849	0.000	0.000	0.000	0.000
69	B	77	GLY	0	0.051	0.046	19.277	-0.060	-0.060	0.000	0.000	0.000	0.000
70	B	78	ASN	0	-0.011	-0.035	18.156	-0.059	-0.059	0.000	0.000	0.000	0.000
71	B	79	ILE	0	0.007	0.028	13.887	0.047	0.047	0.000	0.000	0.000	0.000
72	B	80	GLN	0	-0.041	-0.029	10.953	-0.313	-0.313	0.000	0.000	0.000	0.000
73	B	81	TYR	0	0.041	0.023	10.497	0.266	0.266	0.000	0.000	0.000	0.000
74	B	82	LEU	0	-0.032	-0.023	5.749	-0.681	-0.681	0.000	0.000	0.000	0.000
75	B	83	PHE	0	-0.019	-0.009	6.976	0.240	0.240	0.000	0.000	0.000	0.000
76	B	84	LEU	0	-0.017	-0.018	2.451	-1.827	-0.817	4.619	-1.188	-4.442	0.010
77	B	85	GLU	-1	-0.785	-0.895	3.822	-2.620	-1.704	0.009	-0.285	-0.640	-0.001
78	B	86	TYR	0	0.003	0.010	2.105	-25.165	-17.982	5.740	-5.233	-7.691	-0.025
79	B	87	CYS	0	-0.028	-0.021	1.704	-7.085	-15.764	17.863	-5.179	-4.005	0.029
80	B	88	SER	0	0.011	-0.012	2.706	-2.762	-0.389	1.382	-1.101	-2.653	-0.011
81	B	89	GLY	0	0.038	0.027	3.703	-1.929	-1.070	0.245	-0.295	-0.809	-0.005
82	B	90	GLY	0	0.001	-0.007	2.709	-3.303	-1.538	2.969	-1.943	-2.792	0.003
83	B	91	GLU	-1	-0.885	-0.968	2.484	-29.069	-26.028	4.498	-1.510	-6.028	-0.035
84	B	92	LEU	0	-0.010	-0.009	4.969	1.217	1.376	-0.001	-0.010	-0.149	0.000
85	B	93	PHE	0	-0.013	-0.017	6.553	1.101	1.101	0.000	0.000	0.000	0.000
86	B	94	ASP	-1	-0.846	-0.925	3.986	-8.560	-8.134	0.001	-0.057	-0.370	0.000
87	B	95	ARG	1	0.770	0.901	7.349	2.015	2.015	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.111	-0.050	10.434	0.513	0.513	0.000	0.000	0.000	0.000
89	B	97	GLU	-1	-0.877	-0.922	12.464	-1.751	-1.751	0.000	0.000	0.000	0.000
90	B	98	PRO	0	-0.001	-0.007	12.144	0.150	0.150	0.000	0.000	0.000	0.000
91	B	99	ASP	-1	-0.955	-0.997	15.329	-0.943	-0.943	0.000	0.000	0.000	0.000
92	B	100	ILE	0	-0.106	-0.039	17.004	0.182	0.182	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.023	-0.005	16.776	0.085	0.085	0.000	0.000	0.000	0.000
94	B	102	MET	0	-0.029	-0.006	14.114	-0.039	-0.039	0.000	0.000	0.000	0.000
95	B	103	PRO	0	0.010	0.015	17.096	0.066	0.066	0.000	0.000	0.000	0.000
96	B	104	GLU	-1	-0.788	-0.892	19.783	-0.612	-0.612	0.000	0.000	0.000	0.000
97	B	105	PRO	0	0.000	-0.016	21.936	-0.022	-0.022	0.000	0.000	0.000	0.000
98	B	106	ASP	-1	-0.862	-0.931	16.497	-0.643	-0.643	0.000	0.000	0.000	0.000
99	B	107	ALA	0	0.015	-0.011	17.319	-0.079	-0.079	0.000	0.000	0.000	0.000
100	B	108	GLN	0	-0.085	-0.071	18.406	-0.024	-0.024	0.000	0.000	0.000	0.000
101	B	109	ARG	1	0.900	0.961	14.470	0.548	0.548	0.000	0.000	0.000	0.000
102	B	110	PHE	0	0.026	0.002	12.666	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	111	PHE	0	0.024	0.013	15.664	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	112	HIS	0	-0.030	-0.015	17.821	0.079	0.079	0.000	0.000	0.000	0.000
105	B	113	GLN	0	0.021	0.012	14.498	-0.076	-0.076	0.000	0.000	0.000	0.000
106	B	114	LEU	0	0.014	0.011	12.253	0.089	0.089	0.000	0.000	0.000	0.000
107	B	115	MET	0	-0.026	-0.036	14.802	0.188	0.188	0.000	0.000	0.000	0.000
108	B	116	ALA	0	-0.033	-0.003	16.704	0.126	0.126	0.000	0.000	0.000	0.000
109	B	117	GLY	0	0.067	0.026	13.617	0.117	0.117	0.000	0.000	0.000	0.000
110	B	118	VAL	0	-0.005	-0.010	14.245	0.199	0.199	0.000	0.000	0.000	0.000
111	B	119	VAL	0	-0.024	-0.019	16.049	0.117	0.117	0.000	0.000	0.000	0.000
112	B	120	TYR	0	0.021	0.018	13.385	0.125	0.125	0.000	0.000	0.000	0.000
113	B	121	LEU	0	-0.006	-0.001	11.377	0.116	0.116	0.000	0.000	0.000	0.000
114	B	122	HIS	0	-0.072	-0.063	15.613	0.061	0.061	0.000	0.000	0.000	0.000
115	B	123	GLY	0	-0.020	-0.002	18.566	0.009	0.009	0.000	0.000	0.000	0.000
116	B	124	ILE	0	-0.080	-0.035	14.844	0.008	0.008	0.000	0.000	0.000	0.000
117	B	125	GLY	0	-0.037	-0.009	18.139	0.094	0.094	0.000	0.000	0.000	0.000
118	B	126	ILE	0	-0.021	-0.024	12.194	0.113	0.113	0.000	0.000	0.000	0.000
119	B	127	THR	0	-0.065	-0.083	14.617	-0.144	-0.144	0.000	0.000	0.000	0.000
120	B	128	HIS	0	0.011	-0.021	6.543	-0.191	-0.191	0.000	0.000	0.000	0.000
121	B	129	ARG	1	0.773	0.849	10.686	-0.538	-0.538	0.000	0.000	0.000	0.000
122	B	130	ASP	-1	-0.844	-0.936	8.398	-1.188	-1.188	0.000	0.000	0.000	0.000
123	B	131	ILE	0	0.031	0.033	8.721	-0.349	-0.349	0.000	0.000	0.000	0.000
124	B	132	LYS	1	0.892	0.944	6.213	3.992	3.992	0.000	0.000	0.000	0.000
125	B	133	PRO	0	0.031	0.007	7.961	-0.386	-0.386	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.812	-0.910	4.213	-5.663	-5.434	-0.001	-0.013	-0.215	0.000
127	B	135	ASN	0	-0.049	-0.012	3.158	-9.063	-7.530	0.070	-0.543	-1.060	-0.004
128	B	136	LEU	0	-0.101	-0.035	4.764	1.841	1.994	-0.001	-0.004	-0.148	0.000
129	B	137	LEU	0	0.033	0.008	2.530	-5.107	-1.466	2.789	-1.099	-5.331	0.004
130	B	138	LEU	0	-0.017	0.012	6.285	0.749	0.749	0.000	0.000	0.000	0.000
131	B	139	ASP	-1	-0.835	-0.909	5.937	1.041	1.041	0.000	0.000	0.000	0.000
132	B	140	GLU	-1	-0.819	-0.915	7.471	1.544	1.544	0.000	0.000	0.000	0.000
133	B	141	ARG	1	0.798	0.912	9.167	-0.333	-0.333	0.000	0.000	0.000	0.000
134	B	142	ASP	-1	-0.824	-0.925	9.575	-0.266	-0.266	0.000	0.000	0.000	0.000
135	B	143	ASN	0	-0.104	-0.072	10.819	-0.287	-0.287	0.000	0.000	0.000	0.000
136	B	144	LEU	0	0.020	0.024	10.036	0.001	0.001	0.000	0.000	0.000	0.000
137	B	145	LYS	1	0.836	0.915	6.871	1.003	1.003	0.000	0.000	0.000	0.000
138	B	146	ILE	0	-0.005	-0.004	7.635	-0.939	-0.939	0.000	0.000	0.000	0.000
139	B	147	SER	0	-0.036	-0.025	2.894	-2.781	-0.425	0.927	-0.916	-2.367	0.002
140	B	148	ASP	-1	-0.800	-0.893	2.440	7.564	9.781	4.620	-2.496	-4.340	0.008
141	B	149	PHE	0	0.013	-0.013	3.170	-2.548	-5.586	0.239	3.489	-0.690	0.001
142	B	150	GLY	0	0.012	0.009	5.276	-1.374	-1.302	-0.001	-0.002	-0.070	0.000
143	B	151	LEU	0	-0.014	-0.008	6.904	-1.202	-1.202	0.000	0.000	0.000	0.000
144	B	152	ALA	0	0.049	0.071	9.086	-0.699	-0.699	0.000	0.000	0.000	0.000
145	B	153	THR	0	-0.083	-0.070	10.838	0.057	0.057	0.000	0.000	0.000	0.000
146	B	154	VAL	0	0.048	0.038	14.195	-0.102	-0.102	0.000	0.000	0.000	0.000
147	B	155	PHE	0	-0.030	-0.015	17.135	-0.046	-0.046	0.000	0.000	0.000	0.000
148	B	156	ARG	1	0.889	0.952	19.928	-0.314	-0.314	0.000	0.000	0.000	0.000
149	B	157	TYR	0	0.000	-0.006	21.394	0.056	0.056	0.000	0.000	0.000	0.000
150	B	158	ASN	0	0.008	0.007	23.758	-0.023	-0.023	0.000	0.000	0.000	0.000
151	B	159	ASN	0	0.001	0.000	26.491	-0.025	-0.025	0.000	0.000	0.000	0.000
152	B	160	ARG	1	0.932	0.967	26.644	-0.244	-0.244	0.000	0.000	0.000	0.000
153	B	161	GLU	-1	-0.856	-0.922	23.775	0.210	0.210	0.000	0.000	0.000	0.000
154	B	162	ARG	1	0.843	0.932	21.045	-0.556	-0.556	0.000	0.000	0.000	0.000
155	B	163	LEU	0	0.033	0.025	22.957	0.014	0.014	0.000	0.000	0.000	0.000
156	B	164	LEU	0	-0.061	-0.039	17.925	0.066	0.066	0.000	0.000	0.000	0.000
157	B	165	ASN	0	0.039	0.009	21.540	-0.036	-0.036	0.000	0.000	0.000	0.000
158	B	166	LYS	1	0.915	0.962	14.678	-0.907	-0.907	0.000	0.000	0.000	0.000
159	B	167	MET	0	0.016	0.015	18.963	0.014	0.014	0.000	0.000	0.000	0.000
160	B	168	CYS	0	-0.067	-0.041	14.191	0.121	0.121	0.000	0.000	0.000	0.000
161	B	169	GLY	0	0.067	0.048	12.590	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	170	THR	0	0.008	0.011	10.602	-0.141	-0.141	0.000	0.000	0.000	0.000
163	B	171	LEU	0	0.015	-0.001	13.101	-0.066	-0.066	0.000	0.000	0.000	0.000
164	B	172	PRO	0	0.045	0.033	14.312	0.096	0.096	0.000	0.000	0.000	0.000
165	B	173	TYR	0	0.052	0.005	11.627	0.058	0.058	0.000	0.000	0.000	0.000
166	B	174	VAL	0	-0.067	-0.020	15.396	0.151	0.151	0.000	0.000	0.000	0.000
167	B	175	ALA	0	0.049	0.024	17.471	-0.018	-0.018	0.000	0.000	0.000	0.000
168	B	176	PRO	0	0.075	0.034	20.807	0.040	0.040	0.000	0.000	0.000	0.000
169	B	177	GLU	-1	-0.788	-0.874	23.103	-0.222	-0.222	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.005	-0.007	18.538	0.060	0.060	0.000	0.000	0.000	0.000
171	B	179	LEU	0	-0.012	-0.017	21.097	0.015	0.015	0.000	0.000	0.000	0.000
172	B	180	LYS	1	0.897	0.953	24.756	0.211	0.211	0.000	0.000	0.000	0.000
173	B	181	ARG	1	0.857	0.934	26.925	0.146	0.146	0.000	0.000	0.000	0.000
174	B	182	ARG	1	0.933	0.968	26.492	0.017	0.017	0.000	0.000	0.000	0.000
175	B	183	GLU	-1	-0.911	-0.951	25.852	0.147	0.147	0.000	0.000	0.000	0.000
176	B	184	PHE	0	-0.004	-0.020	20.048	-0.048	-0.048	0.000	0.000	0.000	0.000
177	B	185	HIS	0	0.027	0.015	23.506	0.039	0.039	0.000	0.000	0.000	0.000
178	B	186	ALA	0	0.027	0.002	18.279	-0.042	-0.042	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.811	-0.914	19.290	0.064	0.064	0.000	0.000	0.000	0.000
180	B	188	PRO	0	0.000	-0.008	20.341	-0.067	-0.067	0.000	0.000	0.000	0.000
181	B	189	VAL	0	0.016	0.018	17.211	-0.084	-0.084	0.000	0.000	0.000	0.000
182	B	190	ASP	-1	-0.707	-0.770	14.874	0.032	0.032	0.000	0.000	0.000	0.000
183	B	191	VAL	0	-0.001	0.041	16.607	-0.166	-0.166	0.000	0.000	0.000	0.000
184	B	192	TRP	0	0.020	0.005	18.244	-0.030	-0.030	0.000	0.000	0.000	0.000
185	B	193	SER	0	-0.035	-0.049	14.087	-0.114	-0.114	0.000	0.000	0.000	0.000
186	B	194	CYS	0	0.009	0.001	15.215	-0.221	-0.221	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.017	0.013	16.180	-0.079	-0.079	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.015	0.003	15.584	-0.023	-0.023	0.000	0.000	0.000	0.000
189	B	197	VAL	0	0.012	0.005	12.222	-0.131	-0.131	0.000	0.000	0.000	0.000
190	B	198	LEU	0	-0.046	-0.018	14.845	-0.085	-0.085	0.000	0.000	0.000	0.000
191	B	199	THR	0	0.008	-0.005	18.099	0.076	0.076	0.000	0.000	0.000	0.000
192	B	200	ALA	0	-0.011	0.005	14.819	0.029	0.029	0.000	0.000	0.000	0.000
193	B	201	MET	0	-0.044	-0.016	14.332	-0.026	-0.026	0.000	0.000	0.000	0.000
194	B	202	LEU	0	-0.012	-0.008	16.637	0.100	0.100	0.000	0.000	0.000	0.000
195	B	203	ALA	0	-0.008	-0.004	19.835	0.085	0.085	0.000	0.000	0.000	0.000
196	B	204	GLY	0	0.045	0.031	16.919	0.037	0.037	0.000	0.000	0.000	0.000
197	B	205	GLU	-1	-0.829	-0.894	17.618	-1.175	-1.175	0.000	0.000	0.000	0.000
198	B	206	LEU	0	-0.022	-0.018	14.039	0.074	0.074	0.000	0.000	0.000	0.000
199	B	207	PRO	0	-0.009	-0.002	18.251	0.083	0.083	0.000	0.000	0.000	0.000
200	B	208	TRP	0	0.038	-0.003	20.273	0.124	0.124	0.000	0.000	0.000	0.000
201	B	209	ASP	-1	-0.867	-0.922	19.534	-1.155	-1.155	0.000	0.000	0.000	0.000
202	B	210	GLN	0	-0.062	-0.056	19.282	-0.063	-0.063	0.000	0.000	0.000	0.000
203	B	211	PRO	0	-0.034	0.019	20.247	0.045	0.045	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.010	-0.048	23.292	0.060	0.060	0.000	0.000	0.000	0.000
205	B	213	ASP	-1	-0.827	-0.915	26.302	-0.361	-0.361	0.000	0.000	0.000	0.000
206	B	214	SER	0	-0.026	0.008	27.574	0.004	0.004	0.000	0.000	0.000	0.000
207	B	215	CYS	0	-0.069	-0.005	24.911	-0.026	-0.026	0.000	0.000	0.000	0.000
208	B	216	GLN	0	0.029	0.003	27.337	0.044	0.044	0.000	0.000	0.000	0.000
209	B	217	GLU	-1	-0.804	-0.910	24.798	-0.673	-0.673	0.000	0.000	0.000	0.000
210	B	218	TYR	0	-0.078	-0.039	25.073	0.010	0.010	0.000	0.000	0.000	0.000
211	B	219	SER	0	-0.016	-0.027	26.705	0.041	0.041	0.000	0.000	0.000	0.000
212	B	220	ASP	-1	-0.800	-0.901	29.747	-0.466	-0.466	0.000	0.000	0.000	0.000
213	B	221	TRP	0	-0.044	-0.006	26.840	0.013	0.013	0.000	0.000	0.000	0.000
214	B	222	LYS	1	0.771	0.883	28.928	0.393	0.393	0.000	0.000	0.000	0.000
215	B	223	GLU	-1	-0.956	-0.972	31.198	-0.328	-0.328	0.000	0.000	0.000	0.000
216	B	224	LYS	1	0.871	0.921	32.328	0.333	0.333	0.000	0.000	0.000	0.000
217	B	225	LYS	1	0.948	1.014	32.100	0.422	0.422	0.000	0.000	0.000	0.000
218	B	226	THR	0	-0.043	-0.041	30.195	-0.030	-0.030	0.000	0.000	0.000	0.000
219	B	227	TYR	0	0.007	0.015	31.080	-0.013	-0.013	0.000	0.000	0.000	0.000
220	B	228	LEU	0	-0.019	-0.030	29.502	0.002	0.002	0.000	0.000	0.000	0.000
221	B	229	ASN	0	0.012	0.027	25.669	0.022	0.022	0.000	0.000	0.000	0.000
222	B	230	PRO	0	0.068	0.020	22.084	0.038	0.038	0.000	0.000	0.000	0.000
223	B	231	TRP	0	0.042	0.006	22.843	0.007	0.007	0.000	0.000	0.000	0.000
224	B	232	LYS	1	0.857	0.949	26.944	0.638	0.638	0.000	0.000	0.000	0.000
225	B	233	LYS	1	0.780	0.864	22.101	1.097	1.097	0.000	0.000	0.000	0.000
226	B	234	ILE	0	-0.028	0.005	23.240	-0.019	-0.019	0.000	0.000	0.000	0.000
227	B	235	ASP	-1	-0.778	-0.888	26.433	-0.398	-0.398	0.000	0.000	0.000	0.000
228	B	236	SER	0	0.001	-0.018	28.516	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	237	ALA	0	-0.082	-0.037	29.523	0.012	0.012	0.000	0.000	0.000	0.000
230	B	238	PRO	0	0.035	0.015	24.568	0.017	0.017	0.000	0.000	0.000	0.000
231	B	239	LEU	0	0.048	0.027	25.925	-0.023	-0.023	0.000	0.000	0.000	0.000
232	B	240	ALA	0	-0.014	-0.015	27.642	0.018	0.018	0.000	0.000	0.000	0.000
233	B	241	LEU	0	-0.080	-0.036	23.664	0.041	0.041	0.000	0.000	0.000	0.000
234	B	242	LEU	0	0.060	0.027	21.837	0.023	0.023	0.000	0.000	0.000	0.000
235	B	243	HIS	0	-0.031	-0.014	25.171	0.011	0.011	0.000	0.000	0.000	0.000
236	B	244	LYS	1	0.778	0.908	27.940	0.371	0.371	0.000	0.000	0.000	0.000
237	B	245	ILE	0	0.016	0.005	21.306	0.040	0.040	0.000	0.000	0.000	0.000
238	B	246	LEU	0	-0.005	0.012	20.814	0.031	0.031	0.000	0.000	0.000	0.000
239	B	247	VAL	0	0.008	0.012	24.585	0.019	0.019	0.000	0.000	0.000	0.000
240	B	248	GLU	-1	-0.888	-0.943	26.597	-0.298	-0.298	0.000	0.000	0.000	0.000
241	B	249	ASN	0	-0.006	-0.011	27.619	0.034	0.034	0.000	0.000	0.000	0.000
242	B	250	PRO	0	0.041	0.015	25.682	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	251	SER	0	-0.026	-0.017	27.241	0.022	0.022	0.000	0.000	0.000	0.000
244	B	252	ALA	0	-0.072	-0.033	30.185	0.010	0.010	0.000	0.000	0.000	0.000
245	B	253	ARG	1	0.733	0.850	22.836	0.301	0.301	0.000	0.000	0.000	0.000
246	B	254	ILE	0	-0.011	0.018	25.036	0.033	0.033	0.000	0.000	0.000	0.000
247	B	255	THR	0	0.052	0.026	25.061	-0.012	-0.012	0.000	0.000	0.000	0.000
248	B	256	ILE	0	0.114	0.041	19.727	-0.012	-0.012	0.000	0.000	0.000	0.000
249	B	257	PRO	0	-0.072	-0.057	23.897	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	258	ASP	-1	-0.861	-0.939	27.120	-0.162	-0.162	0.000	0.000	0.000	0.000
251	B	259	ILE	0	0.011	0.022	22.328	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	260	LYS	1	0.912	0.971	23.204	0.140	0.140	0.000	0.000	0.000	0.000
253	B	261	LYS	1	0.924	0.989	26.590	0.129	0.129	0.000	0.000	0.000	0.000
254	B	262	ASP	-1	-0.734	-0.876	27.268	-0.380	-0.380	0.000	0.000	0.000	0.000
255	B	263	ARG	1	0.810	0.892	29.259	0.298	0.298	0.000	0.000	0.000	0.000
256	B	264	TRP	0	0.007	-0.009	21.294	0.024	0.024	0.000	0.000	0.000	0.000
257	B	265	TYR	0	-0.010	0.015	21.498	-0.024	-0.024	0.000	0.000	0.000	0.000
258	B	266	ASN	0	-0.064	-0.063	26.238	0.016	0.016	0.000	0.000	0.000	0.000
259	B	267	LYS	1	0.928	0.983	28.539	0.407	0.407	0.000	0.000	0.000	0.000
260	B	268	PRO	0	-0.044	-0.018	28.011	-0.024	-0.024	0.000	0.000	0.000	0.000
261	B	269	LEU	-1	-0.906	-0.931	25.178	-0.341	-0.341	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(B:2001:85A)