FMO DATABASE

FMODB ID: PKQ3P

Calculation Name: 4FSM-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)phenol

ligand 3-letter code: HK1

PDB ID: 4FSM

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	-3731272.852473
FMO2-HF: Nuclear repulsion	3623955.022092
FMO2-HF: Total energy	-107317.830381
FMO2-MP2: Total energy	-107629.133657

3D Structure

Snapshot

Ligand structure

HK1

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.
-105.634	-75.101	62.478	-26.900	-66.121	0.004

Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK1)

Summations of interaction energy for fragment #262(A:301:HK1)

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.
-105.634	-75.101	62.478	-26.9	-66.121	-0.004

Interaction energy analysis for fragmet #262(A:301:HK1)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : 0.000

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	0.761	0.864	10.833	-0.830	-0.830	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.846	-0.915	14.428	0.557	0.557	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.029	-0.018	11.047	0.222	0.222	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.017	-0.001	8.836	-0.203	-0.203	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.001	0.008	4.357	-0.806	-0.690	-0.001	-0.005	-0.111	0.000
6	A	14	THR	0	-0.024	-0.031	6.366	0.780	0.780	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.085	-0.036	2.376	-6.169	-1.862	6.739	-2.404	-8.642	0.026
8	A	16	GLY	0	0.042	0.014	2.563	-9.542	-7.301	1.589	-1.220	-2.611	-0.016
9	A	17	GLU	-1	-0.859	-0.917	4.778	0.639	0.712	-0.001	-0.014	-0.059	0.000
10	A	18	GLY	0	-0.001	0.005	8.253	0.250	0.250	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.013	0.001	7.025	0.321	0.321	0.000	0.000	0.000	0.000
12	A	20	TYR	0	-0.049	-0.057	2.382	-3.927	-1.618	3.608	-1.541	-4.376	-0.020
13	A	21	GLY	0	-0.054	-0.020	5.435	0.984	0.984	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.804	-0.874	7.936	0.294	0.294	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.022	-0.012	2.593	-1.721	0.526	2.666	-1.089	-3.825	0.011
16	A	24	GLN	0	-0.030	-0.034	5.181	-0.406	-0.214	-0.001	-0.008	-0.183	0.000
17	A	25	LEU	0	0.017	0.017	5.066	0.860	0.860	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.054	-0.034	7.220	-1.053	-1.053	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.072	0.035	9.406	0.251	0.251	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.078	-0.031	12.051	-0.284	-0.284	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.004	0.992	14.600	-0.406	-0.406	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.063	-0.025	18.205	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.044	0.003	15.394	0.005	0.005	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.908	-0.943	14.073	0.639	0.639	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.997	-0.990	11.638	0.835	0.835	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.015	0.003	7.606	-0.038	-0.038	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.056	-0.035	5.883	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.041	0.028	2.753	-1.576	0.572	1.505	-1.106	-2.548	0.009
29	A	37	VAL	0	-0.064	-0.044	4.576	-1.877	-1.630	0.000	-0.022	-0.226	0.000
30	A	38	LYS	1	0.898	0.956	3.139	-6.175	-4.510	0.122	-0.606	-1.180	0.005
31	A	39	ILE	0	-0.011	-0.001	6.536	-0.346	-0.346	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.041	0.028	7.998	-0.066	-0.066	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.824	-0.885	10.762	0.017	0.017	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.051	-0.006	14.516	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.896	0.933	16.432	0.012	0.012	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.821	0.872	18.433	0.058	0.058	0.000	0.000	0.000	0.000
37	A	45	ALA	0	0.007	0.008	21.689	0.008	0.008	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.033	-0.033	23.152	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.768	-0.860	19.989	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.091	-0.045	17.969	0.012	0.012	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.079	0.064	14.571	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.749	-0.867	13.140	0.048	0.048	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.006	0.014	12.899	0.045	0.045	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.132	0.070	7.921	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.947	0.958	10.369	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.837	0.913	12.225	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.794	-0.883	4.316	1.487	1.560	-0.001	-0.010	-0.062	0.000
48	A	56	ILE	0	-0.004	0.008	7.900	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.122	-0.071	9.465	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.056	0.023	9.169	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.033	-0.003	4.536	-0.401	-0.365	-0.001	-0.001	-0.035	0.000
52	A	60	LYS	1	0.866	0.944	8.365	0.017	0.017	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.074	-0.023	11.779	0.043	0.043	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.030	0.009	7.802	0.051	0.051	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.041	-0.041	10.970	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.048	0.029	11.585	0.035	0.035	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.877	-0.925	11.323	0.183	0.183	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.010	-0.016	11.375	0.050	0.050	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.066	-0.021	7.868	0.045	0.045	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.009	0.022	2.107	-1.146	-0.822	2.743	-0.766	-2.301	0.004
61	A	69	LYS	1	0.864	0.941	5.499	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.028	0.003	5.308	-0.547	-0.547	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.023	-0.017	6.674	0.254	0.254	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.020	-0.014	8.842	0.108	0.108	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.023	-0.007	9.326	0.009	0.009	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.924	0.971	11.236	-0.344	-0.344	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.856	0.924	13.394	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.866	-0.913	15.822	0.246	0.246	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.005	0.001	18.412	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.063	-0.064	18.553	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.062	0.044	13.678	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.077	-0.053	10.869	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.052	0.030	10.259	0.039	0.039	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.011	-0.023	5.367	-0.164	-0.164	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.015	-0.003	6.712	0.373	0.373	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.004	-0.013	2.194	-2.614	-1.680	4.869	-1.541	-4.262	0.008
77	A	85	GLU	-1	-0.777	-0.896	3.992	0.236	1.347	0.004	-0.468	-0.646	-0.002
78	A	86	TYR	0	0.009	0.016	1.827	-23.392	-20.410	13.492	-6.714	-9.761	-0.041
79	A	87	CYS	0	-0.020	-0.012	1.962	-12.193	-15.989	11.486	-2.989	-4.701	0.036
80	A	88	SER	0	0.017	-0.009	2.453	-5.674	-3.080	2.650	-1.783	-3.462	-0.024
81	A	89	GLY	0	0.023	0.027	2.939	-3.191	-2.255	0.607	-0.538	-1.005	-0.007
82	A	90	GLY	0	0.023	0.007	2.567	-2.591	-0.761	4.373	-2.881	-3.323	0.005
83	A	91	GLU	-1	-0.873	-0.955	2.629	-13.025	-11.441	0.665	1.150	-3.399	-0.010
84	A	92	LEU	0	-0.007	-0.018	5.200	0.113	0.185	-0.001	-0.003	-0.068	0.000
85	A	93	PHE	0	-0.019	-0.019	6.169	0.316	0.316	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.876	-0.931	3.964	-4.082	-3.744	0.004	-0.077	-0.265	0.000
87	A	95	ARG	1	0.711	0.841	6.354	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.083	-0.029	10.447	0.127	0.127	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.913	-0.957	12.119	-0.440	-0.440	0.000	0.000	0.000	0.000
90	A	98	PRO	0	0.010	-0.004	12.930	0.040	0.040	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.944	-0.982	15.761	-0.363	-0.363	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.077	-0.038	17.995	0.060	0.060	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.028	-0.005	16.463	0.033	0.033	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.014	0.001	13.364	0.011	0.011	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.009	0.003	17.473	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.795	-0.907	19.503	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.010	-0.006	21.144	0.004	0.004	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.880	-0.927	15.840	0.059	0.059	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.050	0.012	16.915	0.022	0.022	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.118	-0.082	18.405	0.018	0.018	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.907	0.974	13.229	-0.308	-0.308	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.018	-0.008	11.614	0.028	0.028	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.024	-0.004	16.041	0.015	0.015	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.074	-0.060	18.583	0.020	0.020	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.014	0.012	14.402	0.045	0.045	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.025	0.019	13.639	0.018	0.018	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.021	-0.016	15.747	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.032	-0.003	16.934	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.059	0.029	13.490	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.015	-0.001	14.289	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.044	-0.033	15.775	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.004	0.021	12.692	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.011	0.002	10.757	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.031	-0.031	14.807	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.011	0.000	18.115	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.072	-0.028	13.758	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.040	-0.014	17.958	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.035	-0.033	11.702	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.044	-0.049	14.863	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.009	-0.024	7.181	-0.235	-0.235	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.769	0.838	11.331	0.021	0.021	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.801	-0.890	10.140	-0.472	-0.472	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.002	0.011	10.638	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.922	0.955	9.439	1.123	1.123	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.009	0.002	9.894	0.097	0.097	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.812	-0.902	6.523	-1.550	-1.550	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.043	0.002	5.291	-1.356	-1.356	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.088	-0.030	6.950	0.928	0.928	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.047	0.021	2.693	-3.964	-1.670	4.836	-1.111	-6.019	0.000
130	A	138	LEU	0	-0.021	-0.003	5.822	-0.510	-0.510	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.814	-0.911	5.319	1.771	1.771	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.878	-0.953	7.186	1.005	1.005	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.844	0.929	8.350	-0.826	-0.826	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.764	-0.866	8.792	0.338	0.338	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.135	-0.065	10.090	-0.253	-0.253	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.045	0.026	10.120	0.266	0.266	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.820	0.907	6.936	-0.970	-0.970	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.010	-0.010	7.953	0.109	0.109	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.009	-0.012	3.236	-1.397	-0.076	0.329	-0.374	-1.276	0.004
140	A	148	ASP	-1	-0.819	-0.895	2.981	-0.441	1.535	0.185	-0.713	-1.449	0.007
141	A	149	PHE	0	0.007	-0.019	3.952	-2.030	-1.651	0.012	-0.066	-0.326	0.001
142	A	150	GLY	0	0.006	0.009	6.250	-0.346	-0.346	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.002	-0.002	7.925	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.043	0.064	9.659	-0.107	-0.107	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.094	-0.076	11.310	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	154	VAL	0	0.004	0.018	14.534	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.003	-0.008	17.181	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.891	0.959	19.974	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.026	0.006	20.777	0.003	0.003	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.008	-0.002	23.182	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.009	-0.008	25.427	0.000	0.000	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.935	0.971	26.150	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.831	-0.895	23.956	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.824	0.929	18.597	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.033	0.021	23.238	0.001	0.001	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.068	-0.030	18.748	0.006	0.006	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.043	0.003	22.557	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.835	0.913	17.209	0.004	0.004	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.022	0.013	20.108	0.006	0.006	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.093	-0.056	14.977	0.017	0.017	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.096	0.069	13.918	0.022	0.022	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.020	-0.028	12.890	-0.083	-0.083	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.009	-0.009	15.594	0.022	0.022	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.059	0.033	17.444	0.041	0.041	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.051	0.010	13.243	0.067	0.067	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.072	-0.018	17.928	0.060	0.060	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.052	0.017	19.627	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.028	0.017	22.632	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.812	-0.895	24.324	-0.109	-0.109	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.029	0.008	19.583	0.011	0.011	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.029	0.012	23.037	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.924	0.976	26.155	0.118	0.118	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.866	0.925	28.040	0.099	0.099	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.985	0.999	27.477	0.055	0.055	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.958	-0.993	26.501	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.001	-0.001	20.810	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.020	-0.034	24.294	0.004	0.004	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.029	-0.001	18.879	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.888	-0.950	19.826	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.005	-0.008	20.725	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.027	0.025	18.115	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.691	-0.810	15.294	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.030	-0.001	17.634	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.028	0.011	20.498	0.005	0.005	0.000	0.000	0.000	0.000
185	A	193	SER	0	0.002	0.013	15.940	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.038	-0.014	17.064	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.029	0.016	18.260	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.025	0.000	17.685	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.029	0.008	14.035	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.046	-0.015	16.492	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.010	-0.028	19.067	0.015	0.015	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.000	0.012	14.823	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.019	-0.010	14.462	0.010	0.010	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.012	-0.008	16.473	0.029	0.029	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.022	-0.001	19.327	0.019	0.019	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.064	0.028	16.120	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.897	-0.953	17.107	-0.391	-0.391	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.029	-0.017	15.131	0.042	0.042	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.007	0.001	18.962	0.018	0.018	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.044	0.004	22.022	0.036	0.036	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.858	-0.923	21.516	-0.444	-0.444	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.070	-0.066	21.913	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.030	0.020	22.907	0.015	0.015	0.000	0.000	0.000	0.000
204	A	212	SER	0	0.017	-0.009	26.040	0.016	0.016	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.844	-0.923	29.118	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.068	-0.027	30.759	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.008	0.013	27.010	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.006	-0.005	29.764	0.015	0.015	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.816	-0.910	26.089	-0.262	-0.262	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.060	-0.042	27.535	0.013	0.013	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.021	-0.025	29.046	0.019	0.019	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.821	-0.910	31.007	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.063	-0.021	28.770	0.009	0.009	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.780	0.874	30.947	0.155	0.155	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.972	-0.985	33.583	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.877	0.933	33.830	0.103	0.103	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.880	0.967	33.467	0.147	0.147	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.026	-0.028	30.821	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.002	0.006	31.303	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.017	-0.009	30.223	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.002	0.007	25.372	0.023	0.023	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.069	0.035	22.547	0.004	0.004	0.000	0.000	0.000	0.000
223	A	231	TRP	0	-0.002	-0.024	24.420	0.013	0.013	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.930	0.976	27.146	0.179	0.179	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.807	0.927	21.402	0.337	0.337	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.036	0.005	22.972	0.007	0.007	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.810	-0.906	26.064	-0.064	-0.064	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.001	-0.026	28.608	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.092	-0.041	30.071	0.003	0.003	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.060	0.037	25.188	0.004	0.004	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.032	0.021	26.823	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.039	-0.023	28.322	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.044	-0.012	24.764	0.004	0.004	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.038	0.011	22.561	0.003	0.003	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.019	-0.013	26.729	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.772	0.889	29.616	0.053	0.053	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.017	0.008	23.160	0.007	0.007	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.001	0.017	22.971	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.003	0.009	26.837	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.820	-0.907	28.342	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.030	-0.023	29.133	0.003	0.003	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.057	0.016	26.527	0.003	0.003	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.033	-0.020	28.153	0.008	0.008	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.071	-0.032	30.850	0.005	0.005	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.688	0.827	23.805	0.111	0.111	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.008	0.019	26.377	0.008	0.008	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.064	0.025	25.622	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.095	0.035	19.881	0.001	0.001	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.060	-0.050	24.204	0.004	0.004	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.849	-0.931	27.229	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.005	0.006	23.387	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.932	0.968	22.624	-0.047	-0.047	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.894	0.970	27.029	0.007	0.007	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.792	-0.881	28.511	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.956	0.976	30.397	0.047	0.047	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.024	-0.018	22.078	0.008	0.008	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.051	0.038	22.656	0.011	0.011	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.068	-0.040	26.497	0.020	0.020	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.901	0.973	28.281	0.034	0.034	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.024	-0.006	27.224	0.003	0.003	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.903	-0.944	24.232	0.026	0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:301:HK1)