FMO DATABASE

FMODB ID: PGV1X

Calculation Name: 4FSU-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 4-[6-(1h-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile

ligand 3-letter code: HK5

PDB ID: 4FSU

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3730384.174602
FMO2-HF: Nuclear repulsion	3622900.359396
FMO2-HF: Total energy	-107483.815206
FMO2-MP2: Total energy	-107795.64876

3D Structure

Snapshot

Ligand structure

HK5

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.
-121.342	-84.785	53.320	-24.495	-65.388	-0.020

Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK5)

Summations of interaction energy for fragment #262(A:301:HK5)

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.
-121.342	-84.785	53.32	-24.495	-65.388	0.02

Interaction energy analysis for fragmet #262(A:301:HK5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.003

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	0.758	0.860	10.812	-0.408	-0.408	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.834	-0.909	14.600	0.411	0.411	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.040	-0.017	11.262	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.010	-0.003	7.971	-0.052	-0.052	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.006	0.005	2.693	-1.307	0.056	0.501	-0.540	-1.324	-0.008
6	A	14	THR	0	0.008	0.013	5.568	-0.240	-0.240	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.054	-0.016	2.289	-4.601	3.022	5.167	-3.095	-9.695	0.028
8	A	16	GLY	0	0.057	0.018	2.458	-10.846	-9.291	2.682	-1.310	-2.927	-0.014
9	A	17	GLU	-1	-0.939	-0.964	4.613	2.302	2.445	-0.001	-0.015	-0.127	0.000
10	A	18	GLY	0	0.007	-0.002	7.341	-0.700	-0.700	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.005	0.008	8.211	0.271	0.271	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.094	-0.076	6.866	0.084	0.084	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.035	-0.006	8.895	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.786	-0.842	7.804	0.989	0.989	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.034	-0.023	2.597	-1.507	0.729	2.041	-0.912	-3.366	0.007
16	A	24	GLN	0	-0.007	-0.016	5.593	0.250	0.250	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.014	0.017	4.759	-0.491	-0.148	-0.001	-0.009	-0.333	0.000
18	A	26	ALA	0	-0.042	-0.028	7.376	-0.273	-0.273	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.059	0.026	9.543	-0.168	-0.168	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.071	-0.022	12.013	0.073	0.073	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.995	0.987	14.738	-0.255	-0.255	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.066	-0.028	18.265	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.003	-0.046	15.456	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.914	-0.938	13.884	-0.302	-0.302	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.931	-0.939	11.677	-0.311	-0.311	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.006	0.002	7.488	0.140	0.140	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.050	-0.035	5.932	-0.232	-0.232	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.030	0.023	2.829	-1.329	0.775	1.248	-0.938	-2.414	0.007
29	A	37	VAL	0	-0.052	-0.033	4.664	-0.761	-0.480	0.000	-0.019	-0.262	0.000
30	A	38	LYS	1	0.867	0.926	2.554	-22.956	-21.486	2.971	-1.432	-3.008	0.023
31	A	39	ILE	0	-0.001	0.001	6.253	0.101	0.101	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.038	-0.024	8.057	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.743	-0.877	10.475	0.899	0.899	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.003	0.022	14.215	0.084	0.084	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.897	0.945	13.789	-1.156	-1.156	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.866	0.929	13.110	-1.538	-1.538	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.031	-0.025	15.501	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.027	-0.031	19.203	0.020	0.020	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.898	-0.931	19.124	1.040	1.040	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.003	-0.014	13.847	0.140	0.140	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.040	-0.020	14.229	0.264	0.264	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.818	-0.883	13.949	1.631	1.631	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.039	-0.031	9.606	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.066	0.034	8.557	0.354	0.354	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.839	0.908	10.002	-1.063	-1.063	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.917	0.951	11.838	-1.858	-1.858	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.795	-0.867	3.752	14.913	15.426	0.041	-0.163	-0.392	0.000
48	A	56	ILE	0	-0.005	-0.001	8.108	0.067	0.067	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.089	-0.049	9.686	-0.460	-0.460	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.027	0.009	9.443	-0.339	-0.339	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.026	-0.008	4.891	-1.595	-1.532	-0.001	-0.002	-0.060	0.000
52	A	60	LYS	1	0.878	0.950	9.067	-1.905	-1.905	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.068	-0.018	12.219	-0.211	-0.211	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.073	-0.018	8.150	-0.226	-0.226	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.035	-0.031	11.437	-0.183	-0.183	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.041	0.027	11.863	0.003	0.003	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.897	-0.940	11.599	-0.512	-0.512	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.012	-0.021	11.543	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.056	-0.023	8.214	0.131	0.131	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.003	0.011	2.477	-1.671	-0.497	1.096	-0.504	-1.767	0.002
61	A	69	LYS	1	0.935	0.970	5.788	1.759	1.759	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.023	0.009	5.474	-0.822	-0.822	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.020	-0.016	6.706	-0.121	-0.121	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.007	-0.006	9.035	0.013	0.013	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.023	-0.012	9.410	0.146	0.146	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.938	0.978	11.585	-0.965	-0.965	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.883	0.939	13.708	-0.900	-0.900	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.873	-0.927	15.797	0.732	0.732	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.038	0.021	18.179	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.059	-0.060	18.123	0.105	0.105	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.045	0.044	13.436	0.095	0.095	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.075	-0.044	10.555	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.048	0.036	10.136	0.242	0.242	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.019	-0.023	5.201	-0.605	-0.478	-0.001	-0.002	-0.124	0.000
75	A	83	PHE	0	-0.016	-0.006	6.607	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.008	-0.006	2.315	-1.381	0.357	2.740	-0.928	-3.549	0.005
77	A	85	GLU	-1	-0.787	-0.903	4.200	-3.099	-2.218	0.001	-0.344	-0.539	-0.001
78	A	86	TYR	0	0.006	0.016	1.896	-27.604	-22.245	10.675	-6.261	-9.772	-0.046
79	A	87	CYS	0	-0.019	-0.009	2.052	-9.640	-11.014	8.613	-2.602	-4.638	0.033
80	A	88	SER	0	0.019	-0.010	2.459	-7.044	-4.362	2.806	-1.899	-3.591	-0.024
81	A	89	GLY	0	0.022	0.024	2.775	-3.522	-2.768	1.006	-0.482	-1.278	-0.010
82	A	90	GLY	0	0.013	0.005	2.641	-2.597	-0.719	3.581	-2.441	-3.018	0.005
83	A	91	GLU	-1	-0.895	-0.965	3.109	-12.942	-11.748	0.236	1.094	-2.525	-0.002
84	A	92	LEU	0	-0.012	-0.019	5.506	0.631	0.631	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.025	-0.019	6.998	0.756	0.756	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.870	-0.931	4.316	-7.438	-7.205	0.000	-0.019	-0.214	0.000
87	A	95	ARG	1	0.705	0.838	6.521	4.161	4.161	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.086	-0.032	10.491	0.479	0.479	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.886	-0.936	12.534	-1.579	-1.579	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.012	-0.008	13.497	0.146	0.146	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.965	-0.987	16.385	-0.711	-0.711	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.077	-0.046	18.560	0.113	0.113	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.027	-0.003	16.993	0.071	0.071	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.022	-0.001	13.716	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.001	-0.001	17.473	0.143	0.143	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.794	-0.899	19.676	-0.658	-0.658	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.010	-0.007	21.145	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.879	-0.929	15.951	-1.323	-1.323	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.044	0.007	17.144	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.097	-0.069	18.709	0.012	0.012	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.885	0.951	13.264	1.440	1.440	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.014	-0.009	11.869	0.031	0.031	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.033	0.010	16.270	0.085	0.085	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.072	-0.056	18.777	0.070	0.070	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.010	0.015	14.427	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.030	0.021	13.861	0.111	0.111	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.030	-0.020	15.912	0.220	0.220	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.039	-0.009	17.248	0.124	0.124	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.064	0.030	13.762	0.096	0.096	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.009	-0.004	14.553	0.203	0.203	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.040	-0.028	16.149	0.105	0.105	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.004	0.018	12.910	0.033	0.033	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.007	0.003	11.282	0.121	0.121	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.034	-0.036	15.351	0.019	0.019	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.006	0.004	18.449	0.019	0.019	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.062	-0.020	14.267	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.040	-0.016	18.358	0.075	0.075	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.015	-0.024	11.927	0.113	0.113	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.036	-0.038	14.710	-0.120	-0.120	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.018	-0.015	6.968	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.789	0.867	10.759	-1.011	-1.011	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.808	-0.897	9.562	0.415	0.415	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.003	0.010	10.538	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.916	0.954	9.422	0.917	0.917	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.002	-0.001	10.208	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.815	-0.905	7.003	-2.798	-2.798	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.075	-0.029	5.430	-1.872	-1.872	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.083	-0.035	7.137	1.140	1.140	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.046	0.021	2.683	-4.478	-2.298	4.898	-1.183	-5.895	-0.001
130	A	138	LEU	0	-0.012	0.008	6.040	0.773	0.773	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.800	-0.898	5.364	-2.077	-2.077	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.889	-0.955	7.310	-2.002	-2.002	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.856	0.928	8.293	1.143	1.143	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.760	-0.858	8.800	-2.514	-2.514	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.125	-0.058	10.153	0.287	0.287	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.038	0.018	10.141	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.812	0.906	6.850	1.849	1.849	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.009	-0.003	7.987	-0.303	-0.303	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.019	-0.008	3.414	-1.483	-0.326	0.176	-0.301	-1.032	0.003
140	A	148	ASP	-1	-0.821	-0.903	2.491	7.873	9.842	2.752	-1.866	-2.855	0.011
141	A	149	PHE	0	0.010	-0.015	3.402	-3.844	-5.014	0.094	1.681	-0.605	0.002
142	A	150	GLY	0	0.032	0.028	5.186	-1.597	-1.516	-0.001	-0.003	-0.078	0.000
143	A	151	LEU	0	0.012	0.015	6.734	-1.366	-1.366	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.055	0.067	8.939	-0.755	-0.755	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.112	-0.074	10.720	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.024	0.032	14.074	-0.089	-0.089	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.000	-0.008	16.953	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.886	0.956	19.710	-0.454	-0.454	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.033	0.011	20.868	0.056	0.056	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.003	0.005	23.271	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.009	-0.006	25.702	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.940	0.970	26.323	-0.327	-0.327	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.846	-0.899	23.835	0.365	0.365	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.822	0.917	18.028	-0.858	-0.858	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.015	0.017	22.936	0.028	0.028	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.065	-0.032	18.008	0.081	0.081	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.043	0.006	21.688	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.920	0.971	14.985	-1.304	-1.304	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.037	0.027	19.257	0.015	0.015	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.113	-0.070	14.080	0.152	0.152	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.109	0.074	13.436	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.015	-0.025	12.916	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.018	0.000	15.554	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.066	0.035	17.355	0.039	0.039	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.050	0.009	14.324	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.081	-0.024	17.543	0.093	0.093	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.056	0.019	19.488	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.009	0.008	22.319	0.042	0.042	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.791	-0.886	23.950	0.114	0.114	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.041	0.002	18.965	0.037	0.037	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.027	0.006	22.857	0.030	0.030	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.773	0.877	25.635	0.012	0.012	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.871	0.933	27.399	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.897	0.936	26.752	-0.263	-0.263	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.889	-0.941	25.761	0.380	0.380	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.008	0.003	20.144	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.020	-0.033	23.594	0.035	0.035	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.018	-0.005	18.460	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.874	-0.943	19.404	0.251	0.251	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.003	-0.011	20.528	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.029	0.025	17.709	-0.067	-0.067	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.690	-0.816	15.043	0.585	0.585	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.022	0.002	17.482	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.020	0.007	20.490	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.014	0.002	16.083	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.032	-0.013	17.247	-0.163	-0.163	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.032	0.018	18.472	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.025	-0.005	18.232	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.037	0.012	14.234	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.038	-0.011	16.718	-0.115	-0.115	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.018	-0.025	19.518	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.003	0.010	15.814	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.021	-0.011	15.095	-0.105	-0.105	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.017	-0.012	17.121	0.010	0.010	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.019	0.002	19.984	0.063	0.063	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.069	0.038	16.810	0.039	0.039	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.856	-0.917	17.803	-0.660	-0.660	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.029	-0.021	16.301	0.035	0.035	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.006	0.000	20.074	0.045	0.045	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.032	0.000	23.233	0.052	0.052	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.847	-0.914	22.715	-0.418	-0.418	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.069	-0.059	22.139	0.029	0.029	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.010	0.026	22.930	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.018	-0.029	26.058	0.054	0.054	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.749	-0.863	29.173	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.064	-0.023	30.582	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.004	0.014	28.019	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.016	-0.001	30.534	0.019	0.019	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.805	-0.904	27.215	-0.296	-0.296	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.071	-0.047	27.869	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.024	-0.021	29.950	0.018	0.018	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.826	-0.915	32.060	-0.225	-0.225	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.070	-0.028	29.188	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.779	0.873	31.984	0.097	0.097	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.973	-0.985	34.180	-0.134	-0.134	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.876	0.935	34.726	0.169	0.169	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.908	0.978	34.413	0.183	0.183	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.027	-0.028	31.735	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.028	-0.013	32.048	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.001	0.001	30.998	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.007	0.020	26.099	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.070	0.032	23.422	0.035	0.035	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.000	-0.021	25.343	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.918	0.969	28.009	0.361	0.361	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.793	0.898	22.327	0.758	0.758	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.043	-0.002	23.763	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.824	-0.912	26.786	-0.399	-0.399	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.024	-0.015	29.299	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.104	-0.034	30.424	0.025	0.025	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.059	0.030	25.787	0.030	0.030	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.040	0.023	27.430	0.020	0.020	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.032	-0.021	29.157	0.034	0.034	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.038	-0.008	24.957	0.042	0.042	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.039	0.014	23.149	0.043	0.043	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.020	-0.015	27.033	0.047	0.047	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.771	0.893	29.795	0.280	0.280	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.011	0.005	23.281	0.038	0.038	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.007	0.012	23.234	0.046	0.046	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.000	0.012	27.031	0.008	0.008	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.769	-0.886	28.208	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.022	-0.015	28.863	0.045	0.045	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.049	0.011	26.067	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.035	-0.023	27.817	0.012	0.012	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.062	-0.028	30.545	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.702	0.844	23.566	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.010	0.012	26.587	0.016	0.016	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.070	0.026	25.675	0.004	0.004	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.100	0.037	20.148	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.068	-0.048	24.563	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.877	-0.942	27.474	-0.113	-0.113	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.012	-0.005	23.673	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.939	0.976	22.747	0.148	0.148	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.929	0.986	27.268	0.103	0.103	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.799	-0.886	28.753	-0.338	-0.338	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.944	0.962	30.641	0.244	0.244	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.002	-0.016	22.461	0.022	0.022	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.043	0.027	22.878	-0.041	-0.041	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.072	-0.043	26.723	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.903	0.972	28.639	0.474	0.474	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.021	-0.008	27.488	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.911	-0.944	24.438	-0.631	-0.631	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK5)