FMO DATABASE

FMODB ID: P34LX

Calculation Name: 4FST-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol

ligand 3-letter code: HK4

PDB ID: 4FST

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
LigandResidueName	HK4
LigandFragmentNumber	262
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3738630.776772
FMO2-HF: Nuclear repulsion	3631123.108005
FMO2-HF: Total energy	-107507.668767
FMO2-MP2: Total energy	-107819.579439

3D Structure

Snapshot

Ligand structure

HK4

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.
-114.308	-85.141	90.246	-35.250	-84.157	-0.010

Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK4)

Summations of interaction energy for fragment #262(A:301:HK4)

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.
-114.308	-85.141	90.246	-35.25	-84.157	0.01

Interaction energy analysis for fragmet #262(A:301:HK4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.016

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	0.862	10.915	-0.869	-0.869	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.829	-0.907	14.683	0.571	0.571	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.022	-0.015	11.037	0.191	0.191	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.004	-0.007	8.591	-0.191	-0.191	0.000	0.000	0.000	0.000
5	A	13	GLN	0	-0.009	-0.001	5.979	-0.376	-0.376	0.000	0.000	0.000	0.000
6	A	14	THR	0	0.010	0.003	6.596	0.718	0.718	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.077	-0.043	2.648	-5.429	-1.453	5.980	-2.188	-7.768	0.026
8	A	16	GLY	0	0.061	0.025	2.364	-6.760	-5.896	2.068	-1.009	-1.922	-0.016
9	A	17	GLU	-1	-0.934	-0.970	4.774	0.664	0.705	-0.001	-0.014	-0.027	0.000
10	A	18	GLY	0	0.019	-0.004	8.456	-0.455	-0.455	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.026	-0.005	8.409	0.344	0.344	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.029	-0.034	7.043	0.106	0.106	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.011	0.022	8.130	0.346	0.346	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.835	-0.891	7.686	0.145	0.145	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.004	-0.016	2.418	-1.564	0.570	0.771	-0.645	-2.260	0.003
16	A	24	GLN	0	-0.020	0.005	5.174	-0.391	-0.264	-0.001	-0.009	-0.117	0.000
17	A	25	LEU	0	0.036	0.030	4.804	1.069	1.069	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.038	-0.028	7.253	-0.914	-0.914	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.068	0.035	9.639	0.192	0.192	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.078	-0.026	12.143	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.998	0.989	14.755	-0.428	-0.428	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.068	-0.028	18.267	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.006	-0.053	15.369	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.921	-0.947	14.560	0.371	0.371	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.927	-0.930	11.627	0.582	0.582	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.016	0.009	7.765	0.018	0.018	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.062	-0.041	5.952	-0.139	-0.139	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.036	0.029	2.791	-1.952	0.039	1.920	-1.202	-2.709	0.011
29	A	37	VAL	0	-0.045	-0.038	4.648	-1.615	-1.328	0.000	-0.028	-0.258	0.000
30	A	38	LYS	1	0.893	0.956	2.297	-4.253	-2.925	0.922	-0.601	-1.649	0.006
31	A	39	ILE	0	0.000	0.000	5.665	0.010	0.010	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.042	-0.017	6.516	-0.204	-0.204	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.816	-0.889	9.134	0.323	0.323	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.049	-0.016	10.688	0.050	0.050	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.835	0.885	12.061	-0.652	-0.652	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.867	0.914	14.058	-0.234	-0.234	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.010	-0.010	14.784	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.011	-0.006	16.917	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.835	-0.889	20.275	0.340	0.340	0.000	0.000	0.000	0.000
40	A	48	CYS	0	0.004	0.004	18.150	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.034	-0.004	14.761	0.061	0.061	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.826	-0.910	12.650	0.799	0.799	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.025	-0.007	8.415	0.291	0.291	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.077	0.037	5.989	0.114	0.114	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.839	0.902	8.164	-0.616	-0.616	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.931	0.969	9.164	-0.982	-0.982	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.774	-0.876	2.537	9.949	8.227	6.593	-1.533	-3.337	-0.014
48	A	56	ILE	0	-0.004	0.002	4.881	-0.181	-0.140	-0.001	-0.007	-0.034	0.000
49	A	57	CYS	0	-0.088	-0.058	7.125	-0.574	-0.574	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.029	0.007	5.674	-0.294	-0.294	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.023	-0.003	1.915	-8.608	-5.400	3.940	-2.921	-4.228	0.011
52	A	60	LYS	1	0.850	0.938	5.187	-1.210	-1.116	-0.001	-0.002	-0.091	0.000
53	A	61	MET	0	-0.078	-0.024	8.220	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.040	-0.002	3.182	-0.178	0.099	0.020	-0.047	-0.250	0.000
55	A	63	ASN	0	-0.058	-0.046	6.903	-0.209	-0.209	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.035	0.023	7.963	0.178	0.178	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.876	-0.929	8.326	-0.941	-0.941	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.034	-0.034	9.247	0.114	0.114	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.062	-0.027	3.622	0.052	0.251	0.006	-0.034	-0.171	0.000
60	A	68	VAL	0	-0.008	0.014	2.104	-3.177	-1.624	4.200	-1.441	-4.311	0.004
61	A	69	LYS	1	0.952	0.979	2.799	-5.306	-3.347	0.687	-1.128	-1.517	-0.013
62	A	70	PHE	0	0.023	0.012	4.090	-0.255	0.134	0.001	-0.047	-0.342	0.000
63	A	71	TYR	0	-0.038	-0.027	5.076	0.148	0.243	-0.001	-0.001	-0.092	0.000
64	A	72	GLY	0	-0.009	-0.007	8.213	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.008	-0.003	9.086	0.206	0.206	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.933	0.972	11.267	-0.882	-0.882	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.848	0.924	13.148	-0.606	-0.606	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.873	-0.924	15.257	0.557	0.557	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.019	0.011	17.706	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	78	ASN	0	0.002	-0.024	16.974	0.031	0.031	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.061	0.056	13.043	0.057	0.057	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.037	-0.033	10.085	0.047	0.047	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.052	0.030	9.761	0.063	0.063	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.022	-0.027	4.487	-0.524	-0.218	0.000	-0.028	-0.278	0.000
75	A	83	PHE	0	-0.017	-0.004	7.235	0.358	0.358	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.018	-0.002	2.200	-3.838	-2.253	6.889	-1.785	-6.689	0.011
77	A	85	GLU	-1	-0.758	-0.880	4.153	-0.912	-0.115	0.000	-0.337	-0.460	-0.001
78	A	86	TYR	0	0.012	0.018	1.773	-18.251	-18.241	14.449	-6.242	-8.217	-0.035
79	A	87	CYS	0	-0.026	-0.008	2.007	-11.033	-13.591	10.000	-2.654	-4.787	0.030
80	A	88	SER	0	0.022	-0.014	2.478	-7.132	-4.754	2.830	-1.803	-3.405	-0.028
81	A	89	GLY	0	0.008	0.020	3.036	-2.993	-2.043	0.422	-0.513	-0.858	-0.006
82	A	90	GLY	0	0.035	0.017	2.537	-1.818	0.135	2.397	-1.709	-2.641	0.002
83	A	91	GLU	-1	-0.870	-0.954	2.491	-14.086	-11.112	1.241	-0.775	-3.441	-0.024
84	A	92	LEU	0	-0.008	-0.017	5.231	0.059	0.118	-0.001	-0.003	-0.056	0.000
85	A	93	PHE	0	-0.036	-0.027	6.470	0.219	0.219	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.859	-0.924	4.692	-2.516	-2.410	-0.001	-0.007	-0.098	0.000
87	A	95	ARG	1	0.724	0.850	6.753	0.486	0.486	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.086	-0.027	11.149	0.113	0.113	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.899	-0.950	12.877	-0.473	-0.473	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.003	-0.010	13.738	0.036	0.036	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.973	-0.990	16.454	-0.373	-0.373	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.076	-0.039	18.776	0.053	0.053	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.025	-0.007	17.114	0.027	0.027	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.011	0.008	13.884	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.010	0.003	17.944	0.021	0.021	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.795	-0.901	19.945	-0.199	-0.199	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.010	-0.005	21.463	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.871	-0.925	16.140	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.035	0.006	17.175	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.091	-0.066	18.685	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.902	0.963	13.413	0.146	0.146	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.020	-0.007	12.007	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.028	0.002	15.120	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.068	-0.052	16.670	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	113	GLN	0	-0.001	0.010	13.063	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.035	0.023	11.311	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.037	-0.025	12.635	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.035	-0.006	13.875	0.004	0.004	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.059	0.029	10.073	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.010	-0.007	10.454	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.050	-0.030	12.256	0.053	0.053	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.004	0.021	8.006	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.000	0.001	6.591	0.060	0.060	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.029	-0.039	10.651	0.089	0.089	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.006	0.000	14.195	0.061	0.061	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.055	-0.019	9.209	0.050	0.050	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.045	-0.016	13.703	0.050	0.050	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.007	-0.016	8.144	0.125	0.125	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.045	-0.039	11.590	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.026	-0.005	6.062	-0.209	-0.209	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.791	0.869	9.073	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.807	-0.897	9.341	0.044	0.044	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.011	0.016	10.227	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.908	0.936	10.000	0.764	0.764	0.000	0.000	0.000	0.000
125	A	133	PRO	0	-0.002	0.000	9.881	0.066	0.066	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.809	-0.905	6.073	-1.271	-1.271	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.047	-0.015	5.591	-0.984	-0.984	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.095	-0.031	6.856	0.576	0.576	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.047	0.018	2.578	-3.229	-1.266	5.017	-1.083	-5.896	0.000
130	A	138	LEU	0	-0.018	0.004	5.691	-0.435	-0.435	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.797	-0.896	5.235	0.562	0.562	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.888	-0.955	7.377	0.244	0.244	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.853	0.927	8.525	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.777	-0.871	9.354	-0.226	-0.226	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.139	-0.068	10.360	-0.130	-0.130	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.027	0.017	9.668	0.159	0.159	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.814	0.899	6.096	0.230	0.230	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.019	-0.004	5.295	0.316	0.316	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.018	-0.017	2.469	-4.736	-2.269	0.968	-1.042	-2.393	0.003
140	A	148	ASP	-1	-0.829	-0.919	2.650	-0.173	2.000	6.564	-3.036	-5.701	0.008
141	A	149	PHE	0	-0.028	-0.031	1.885	-6.896	-10.135	12.368	-1.494	-7.635	0.031
142	A	150	GLY	0	0.023	0.020	3.435	-1.259	-0.930	0.001	0.120	-0.450	0.001
143	A	151	LEU	0	-0.023	-0.019	5.209	-1.241	-1.168	-0.001	-0.002	-0.069	0.000
144	A	152	ALA	0	0.052	0.063	6.517	-0.543	-0.543	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.113	-0.082	8.145	0.084	0.084	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.031	0.039	11.110	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.014	-0.006	13.575	0.045	0.045	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.893	0.967	16.459	0.050	0.050	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.034	0.009	17.159	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.000	0.003	19.503	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.010	-0.009	21.333	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.950	0.978	22.523	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.848	-0.898	20.743	0.029	0.029	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.817	0.898	15.625	-0.262	-0.262	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.016	0.018	20.099	0.004	0.004	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.064	-0.032	15.912	0.043	0.043	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.044	0.004	19.704	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.799	0.880	14.470	-0.411	-0.411	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.046	0.039	18.078	0.005	0.005	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.023	-0.004	12.074	0.064	0.064	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.089	0.065	13.219	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.006	-0.011	13.117	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.018	-0.002	15.808	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.063	0.037	16.894	0.035	0.035	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.063	0.014	12.917	0.038	0.038	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.081	-0.024	17.154	0.051	0.051	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.055	0.020	19.215	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	176	PRO	0	-0.004	0.003	21.636	0.017	0.017	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.784	-0.890	22.577	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.031	0.004	17.789	0.020	0.020	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.012	-0.001	22.226	0.015	0.015	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.832	0.927	24.919	0.085	0.085	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.879	0.939	25.941	0.025	0.025	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.891	0.933	25.345	-0.057	-0.057	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.885	-0.938	23.838	0.098	0.098	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.003	0.002	18.422	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.017	-0.034	21.434	0.021	0.021	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.026	-0.003	16.079	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.878	-0.940	16.980	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.001	-0.010	18.130	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.021	0.021	16.532	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.700	-0.819	13.270	0.030	0.030	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.020	-0.003	15.654	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.015	0.001	18.278	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.010	0.009	15.105	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.035	-0.009	14.746	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.033	0.019	16.539	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.029	-0.005	17.467	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.038	0.008	14.074	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.041	-0.012	16.320	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.015	-0.025	19.070	0.012	0.012	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.002	0.011	15.075	0.004	0.004	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.018	-0.006	14.693	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.018	-0.016	16.805	0.019	0.019	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.014	0.004	19.616	0.022	0.022	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.058	0.037	16.580	0.005	0.005	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.853	-0.918	17.583	-0.361	-0.361	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.023	-0.017	15.059	0.029	0.029	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.008	-0.002	19.038	0.018	0.018	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.043	0.005	21.873	0.029	0.029	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.848	-0.913	21.202	-0.348	-0.348	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.064	-0.058	21.342	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.005	0.029	23.249	0.006	0.006	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.043	-0.052	26.209	0.020	0.020	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.811	-0.898	29.266	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.029	-0.011	30.191	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.055	-0.002	26.868	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.014	-0.003	29.459	0.011	0.011	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.802	-0.907	26.163	-0.212	-0.212	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.064	-0.045	27.224	0.006	0.006	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.015	-0.019	28.848	0.011	0.011	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.817	-0.910	30.948	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.072	-0.029	28.519	0.002	0.002	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.785	0.873	30.798	0.108	0.108	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.990	-0.990	33.321	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.882	0.936	33.722	0.110	0.110	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.920	0.987	33.358	0.128	0.128	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.002	-0.020	30.710	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.007	0.004	31.454	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.020	-0.015	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.003	0.010	25.534	0.007	0.007	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.078	0.037	22.849	0.009	0.009	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.010	-0.013	24.402	0.001	0.001	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.881	0.953	27.376	0.202	0.202	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.784	0.894	21.926	0.344	0.344	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.038	0.002	23.159	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.807	-0.905	26.513	-0.144	-0.144	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.007	-0.024	28.990	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.088	-0.039	30.159	0.004	0.004	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.056	0.031	25.274	0.004	0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.035	0.024	26.966	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.026	-0.020	28.453	0.006	0.006	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.033	-0.006	22.845	0.009	0.009	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.033	0.011	22.679	0.007	0.007	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.018	-0.013	26.162	0.008	0.008	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.780	0.897	27.298	0.144	0.144	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.008	0.000	21.076	0.009	0.009	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.019	0.006	22.444	0.011	0.011	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.001	0.012	25.652	0.006	0.006	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.763	-0.881	26.886	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.022	-0.020	27.724	0.013	0.013	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.051	0.014	24.581	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.029	-0.020	26.029	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.068	-0.029	28.472	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.709	0.851	22.070	0.082	0.082	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.018	0.012	23.658	0.005	0.005	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.066	0.026	22.687	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.095	0.035	16.582	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.045	-0.039	20.879	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.830	-0.920	23.441	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.011	-0.002	20.374	0.001	0.001	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.946	0.977	18.766	0.228	0.228	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.869	0.956	23.655	0.114	0.114	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.798	-0.886	25.844	-0.147	-0.147	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.961	0.975	27.792	0.123	0.123	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.015	-0.021	22.295	0.004	0.004	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.042	0.022	19.704	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.067	-0.048	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.900	0.974	27.327	0.156	0.156	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.026	-0.011	27.674	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.913	-0.945	24.500	-0.149	-0.149	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK4)