FMO DATABASE

FMODB ID: PZGNX

Calculation Name: 2HY0-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 3-[5-(piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-pyrazol-4-yl)quinolin-2(1h)-one

ligand 3-letter code: 306

PDB ID: 2HY0

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	306=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3769195.30997
FMO2-HF: Nuclear repulsion	3661555.224594
FMO2-HF: Total energy	-107640.085376
FMO2-MP2: Total energy	-107952.47086

3D Structure

Snapshot

Ligand structure

306

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.
-305.012	-261.634	61.088	-30.997	-73.470	-0.057

Interactive mode: IFIE and PIEDA for fragment #262(A:324:306)

Summations of interaction energy for fragment #262(A:324:306)

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.
-305.012	-261.634	61.088	-30.997	-73.47	0.057

Interaction energy analysis for fragmet #262(A:324:306)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.058 / q_NPA : 1.034

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	0.767	0.866	10.909	15.724	15.724	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.826	-0.900	13.699	-15.715	-15.715	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.020	-0.013	10.598	-0.636	-0.636	0.000	0.000	0.000	0.000
4	A	12	VAL	0	0.008	0.013	7.234	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.014	-0.005	2.498	-10.214	-9.960	4.168	-1.210	-3.212	-0.018
6	A	14	THR	0	0.025	0.022	4.709	2.595	2.787	-0.001	-0.026	-0.165	0.000
7	A	15	LEU	0	-0.116	-0.053	2.593	-20.237	-11.992	6.178	-3.888	-10.535	0.022
8	A	16	GLY	0	0.062	0.031	2.636	-16.120	-12.321	0.858	-1.800	-2.856	-0.022
9	A	17	GLU	-1	-0.921	-0.960	4.994	-23.488	-23.371	-0.001	-0.009	-0.107	0.000
10	A	18	GLY	0	0.047	0.016	6.676	-1.013	-1.013	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.048	-0.008	7.830	0.956	0.956	0.000	0.000	0.000	0.000
12	A	20	TYR	0	0.004	-0.030	3.641	0.670	1.772	0.074	-0.376	-0.799	0.002
13	A	21	GLY	0	-0.051	-0.038	7.098	0.838	0.838	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.918	-0.924	6.995	-24.827	-24.827	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.032	-0.025	2.485	-0.046	2.709	3.225	-1.246	-4.734	0.012
16	A	24	GLN	0	0.048	0.014	5.672	-2.662	-2.662	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.010	0.011	5.487	2.448	2.448	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.026	-0.022	7.103	0.239	0.239	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.057	0.024	9.426	0.332	0.332	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.072	-0.024	11.851	1.088	1.088	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.001	0.987	14.701	12.388	12.388	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.064	-0.028	18.042	0.301	0.301	0.000	0.000	0.000	0.000
23	A	31	THR	0	-0.012	-0.045	15.625	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.928	-0.953	14.738	-16.049	-16.049	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.914	-0.928	11.896	-15.138	-15.138	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.012	0.002	7.258	-0.348	-0.348	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.043	-0.025	5.908	0.688	0.688	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.026	0.017	2.747	-2.693	-0.661	1.630	-1.040	-2.621	0.008
29	A	37	VAL	0	-0.035	-0.022	4.581	0.274	0.580	0.000	-0.024	-0.282	0.000
30	A	38	LYS	1	0.864	0.952	2.316	1.639	6.308	4.632	-3.529	-5.772	0.052
31	A	39	ILE	0	0.016	0.000	6.191	1.345	1.345	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.029	-0.010	6.431	-0.231	-0.231	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.818	-0.911	9.220	-13.286	-13.286	0.000	0.000	0.000	0.000
34	A	42	MET	0	-0.047	-0.033	12.816	0.293	0.293	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.823	0.887	13.944	11.681	11.681	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.994	1.011	11.599	16.592	16.592	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.028	-0.007	9.965	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	46	VAL	0	-0.083	-0.038	11.662	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.892	-0.953	14.461	-11.267	-11.267	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.025	-0.012	14.692	0.212	0.212	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.020	0.021	9.997	0.094	0.094	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.769	-0.867	11.497	-11.471	-11.471	0.000	0.000	0.000	0.000
43	A	51	ASN	0	0.012	-0.008	5.171	0.240	0.240	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.050	0.026	6.072	0.291	0.291	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.927	0.956	8.574	11.077	11.077	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.881	0.925	10.667	12.208	12.208	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.757	-0.860	2.953	-26.202	-24.274	0.091	-1.058	-0.961	-0.011
48	A	56	ILE	0	-0.007	0.002	7.430	-0.354	-0.354	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.104	-0.049	9.161	0.315	0.315	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.061	0.016	9.151	0.376	0.376	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.022	-0.003	4.658	-0.117	-0.055	-0.001	-0.001	-0.060	0.000
52	A	60	LYS	1	0.868	0.944	8.737	13.057	13.057	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.067	-0.004	11.980	0.507	0.507	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.038	-0.011	8.325	0.374	0.374	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.047	-0.039	11.672	-0.729	-0.729	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.057	0.026	11.793	0.157	0.157	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.917	-0.952	11.272	-13.780	-13.780	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.009	-0.010	11.325	0.038	0.038	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.047	-0.015	8.492	-0.322	-0.322	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.022	0.002	2.538	-1.368	-0.044	0.785	-0.468	-1.641	0.002
61	A	69	LYS	1	0.922	0.964	5.623	16.103	16.103	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.028	0.006	5.479	-1.274	-1.274	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.005	-0.005	6.627	0.916	0.916	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.034	-0.017	9.507	1.099	1.099	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.039	-0.014	9.865	-0.480	-0.480	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.946	0.975	11.454	12.809	12.809	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.907	0.946	13.787	10.381	10.381	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.889	-0.940	15.657	-13.104	-13.104	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.040	0.022	17.714	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.036	-0.022	16.747	0.226	0.226	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.055	0.040	13.123	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	80	GLN	0	0.007	0.008	9.771	0.237	0.237	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.044	0.027	9.999	-0.844	-0.844	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.025	-0.024	4.819	0.823	0.823	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.022	0.001	6.781	-0.682	-0.682	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.007	-0.013	2.026	-0.647	-0.046	4.010	-1.023	-3.587	0.003
77	A	85	GLU	-1	-0.747	-0.882	3.890	-19.729	-18.873	0.006	-0.313	-0.548	-0.001
78	A	86	TYR	0	-0.011	0.003	2.011	-24.496	-17.283	7.103	-6.104	-8.212	-0.018
79	A	87	CYS	0	-0.035	-0.018	1.759	-9.356	-15.418	14.142	-4.419	-3.661	0.038
80	A	88	SER	0	0.036	-0.001	2.454	-0.355	2.198	1.893	-1.148	-3.298	-0.008
81	A	89	GLY	0	0.006	0.009	2.847	-11.095	-9.493	0.454	-0.837	-1.219	-0.011
82	A	90	GLY	0	-0.036	-0.018	2.581	-8.750	-6.233	4.721	-2.940	-4.299	0.000
83	A	91	GLU	-1	-0.894	-0.963	3.420	-35.633	-36.656	0.218	3.001	-2.196	0.000
84	A	92	LEU	0	0.007	-0.012	5.307	-0.076	0.065	-0.001	-0.002	-0.139	0.000
85	A	93	PHE	0	-0.043	-0.027	7.406	2.174	2.174	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.878	-0.936	4.519	-48.232	-47.935	-0.001	-0.016	-0.281	0.000
87	A	95	ARG	1	0.749	0.865	7.794	28.272	28.272	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.068	-0.020	10.242	2.503	2.503	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.910	-0.954	12.806	-19.288	-19.288	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.002	-0.017	13.538	1.296	1.296	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.950	-0.989	16.600	-13.050	-13.050	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.042	-0.006	18.265	0.935	0.935	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.028	-0.008	17.261	0.617	0.617	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.027	-0.004	13.751	-1.051	-1.051	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.010	0.005	17.144	0.992	0.992	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.813	-0.916	19.747	-11.780	-11.780	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.021	0.001	21.730	-0.115	-0.115	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.862	-0.920	16.514	-16.621	-16.621	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.037	0.004	17.666	-0.362	-0.362	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.087	-0.066	18.693	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.906	0.965	14.014	16.817	16.817	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.008	-0.013	12.522	0.038	0.038	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.024	0.003	16.632	0.145	0.145	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.064	-0.044	19.301	0.051	0.051	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.009	0.017	14.459	-0.426	-0.426	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.034	0.021	13.860	0.085	0.085	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.041	-0.029	15.802	0.606	0.606	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.048	-0.010	16.827	0.466	0.466	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.055	0.023	13.718	0.279	0.279	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.007	-0.007	14.585	0.235	0.235	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.023	-0.012	16.094	0.523	0.523	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.006	0.021	13.271	0.547	0.547	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.007	-0.005	11.267	0.356	0.356	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.031	-0.036	15.249	0.691	0.691	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.002	0.005	18.394	0.488	0.488	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.082	-0.034	14.287	0.433	0.433	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.028	-0.014	18.117	0.054	0.054	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.016	-0.011	11.834	0.073	0.073	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.052	-0.050	14.205	0.014	0.014	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.012	-0.025	7.089	0.955	0.955	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.798	0.864	10.142	12.417	12.417	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.799	-0.885	8.872	-16.814	-16.814	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.006	0.014	10.028	-1.121	-1.121	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.900	0.938	8.560	20.718	20.718	0.000	0.000	0.000	0.000
125	A	133	PRO	0	0.006	0.004	10.407	-0.522	-0.522	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.811	-0.911	7.418	-24.241	-24.241	0.000	0.000	0.000	0.000
127	A	135	ASN	0	-0.059	-0.017	5.406	-3.809	-3.809	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.083	-0.033	7.003	1.896	1.896	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.030	0.013	2.844	-5.293	-2.622	3.757	-0.996	-5.432	0.003
130	A	138	LEU	0	-0.011	0.006	6.020	2.644	2.644	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.793	-0.881	5.822	-19.658	-19.658	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.864	-0.945	7.648	-20.779	-20.779	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.843	0.922	8.594	15.473	15.473	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.793	-0.883	9.801	-22.287	-22.287	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.138	-0.069	10.828	1.467	1.467	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.038	0.017	9.920	-0.852	-0.852	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.782	0.884	7.012	19.329	19.329	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.001	0.006	7.923	-1.271	-1.271	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.021	-0.014	3.168	-1.828	-0.524	0.202	-0.344	-1.162	0.003
140	A	148	ASP	-1	-0.810	-0.896	2.425	-23.463	-19.096	2.873	-2.449	-4.792	0.001
141	A	149	PHE	0	0.015	-0.014	3.435	2.260	1.625	0.075	1.279	-0.720	0.000
142	A	150	GLY	0	0.006	0.001	4.144	1.072	1.198	-0.001	-0.010	-0.115	0.000
143	A	151	LEU	0	-0.013	-0.006	5.369	1.421	1.486	-0.001	-0.001	-0.064	0.000
144	A	152	ALA	0	0.029	0.055	7.986	0.867	0.867	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.093	-0.070	9.937	0.536	0.536	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.004	0.016	13.172	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.011	-0.012	16.231	0.273	0.273	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.914	0.981	19.016	10.059	10.059	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.033	0.011	20.391	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.002	0.003	22.703	0.127	0.127	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.027	-0.020	25.290	0.037	0.037	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.946	0.980	25.782	7.576	7.576	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.859	-0.924	23.124	-9.240	-9.240	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.840	0.926	17.258	10.170	10.170	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.018	0.018	21.894	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.064	-0.032	17.072	-0.075	-0.075	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.043	0.001	20.414	0.047	0.047	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.779	0.891	15.098	11.069	11.069	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.031	0.028	18.071	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.071	-0.044	12.839	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.101	0.059	12.603	0.293	0.293	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.015	-0.015	11.837	-0.296	-0.296	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.012	-0.006	14.451	0.049	0.049	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.058	0.036	16.472	0.410	0.410	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.047	0.004	14.236	0.283	0.283	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.053	-0.009	17.427	0.290	0.290	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.058	0.022	18.647	0.237	0.237	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.034	0.018	21.689	0.138	0.138	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.785	-0.903	23.245	-9.922	-9.922	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.041	-0.002	17.593	0.258	0.258	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.025	0.004	21.638	0.095	0.095	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.868	0.945	24.375	9.628	9.628	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.879	0.949	26.211	8.563	8.563	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.952	0.985	25.553	7.726	7.726	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.940	-0.986	24.523	-8.310	-8.310	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.002	-0.002	19.206	0.104	0.104	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.016	-0.017	22.718	0.041	0.041	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.031	0.000	17.851	-0.197	-0.197	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.882	-0.947	18.960	-10.263	-10.263	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.010	-0.002	20.290	-0.333	-0.333	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.040	0.032	17.132	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.703	-0.814	14.671	-13.641	-13.641	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.020	0.006	17.208	-0.441	-0.441	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.022	0.005	20.001	0.088	0.088	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.010	0.000	15.709	-0.331	-0.331	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.034	-0.013	17.300	-0.742	-0.742	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.022	0.012	18.325	-0.185	-0.185	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.029	-0.006	18.166	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.032	0.007	14.723	-0.424	-0.424	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.040	-0.021	17.468	-0.417	-0.417	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.008	-0.014	19.834	0.248	0.248	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.001	0.007	16.132	0.072	0.072	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.039	-0.018	15.040	-0.575	-0.575	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.022	-0.015	17.195	0.087	0.087	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.000	0.012	20.263	0.450	0.450	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.048	0.033	17.217	0.147	0.147	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.884	-0.939	18.227	-13.358	-13.358	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.025	-0.018	16.846	0.277	0.277	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.012	-0.005	20.448	0.339	0.339	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.044	0.002	22.687	0.659	0.659	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.843	-0.910	21.771	-13.031	-13.031	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.069	-0.062	21.157	-0.499	-0.499	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.031	0.018	22.186	0.384	0.384	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.032	-0.032	25.204	0.379	0.379	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.836	-0.941	28.059	-8.678	-8.678	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.070	-0.027	29.676	0.057	0.057	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.032	0.000	27.050	-0.151	-0.151	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.029	0.008	29.583	0.172	0.172	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.831	-0.918	27.398	-10.475	-10.475	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.091	-0.056	27.282	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.018	-0.018	29.272	0.216	0.216	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.785	-0.903	32.508	-8.850	-8.850	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.082	-0.036	28.963	0.141	0.141	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.825	0.924	31.041	8.953	8.953	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.980	-0.983	33.526	-7.865	-7.865	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.866	0.925	35.044	8.343	8.343	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.918	0.989	34.697	8.384	8.384	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.011	-0.022	31.652	-0.165	-0.165	0.000	0.000	0.000	0.000
219	A	227	TYR	0	0.008	0.006	32.160	-0.130	-0.130	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.016	-0.017	31.349	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	229	ASN	0	-0.014	-0.040	25.667	0.145	0.145	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.066	0.046	24.946	-0.094	-0.094	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.039	0.002	25.608	-0.158	-0.158	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.888	0.994	28.232	10.860	10.860	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.755	0.884	22.639	13.614	13.614	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.012	0.016	24.134	-0.242	-0.242	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.789	-0.898	26.897	-9.541	-9.541	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.007	-0.022	29.306	0.060	0.060	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.105	-0.050	30.174	0.135	0.135	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.062	0.037	25.704	0.144	0.144	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.044	0.029	27.613	-0.053	-0.053	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.026	-0.019	29.138	0.165	0.165	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.044	-0.008	25.597	0.219	0.219	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.042	0.013	23.681	0.090	0.090	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.046	-0.026	27.565	0.107	0.107	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.777	0.888	29.884	9.530	9.530	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.019	0.012	23.229	0.123	0.123	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.007	0.007	23.004	0.005	0.005	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.005	0.012	26.642	0.309	0.309	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.825	-0.925	27.838	-9.012	-9.012	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.001	-0.011	28.154	-0.183	-0.183	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.045	0.014	25.548	0.004	0.004	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.026	-0.016	27.311	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.078	-0.039	30.055	0.141	0.141	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.715	0.867	23.219	10.213	10.213	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.017	0.012	26.614	0.112	0.112	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.073	0.026	25.702	-0.338	-0.338	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.102	0.028	20.290	0.044	0.044	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.035	-0.024	24.598	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.850	-0.935	27.279	-8.491	-8.491	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.016	-0.001	23.709	0.058	0.058	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.911	0.961	22.094	10.982	10.982	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.897	0.972	27.138	8.511	8.511	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.793	-0.885	28.890	-9.708	-9.708	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.955	0.970	30.733	8.820	8.820	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.004	-0.006	22.306	0.155	0.155	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.036	0.019	22.801	-0.407	-0.407	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.059	-0.042	26.943	-0.272	-0.272	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.904	0.972	29.197	10.257	10.257	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.031	-0.007	28.085	-0.311	-0.311	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.907	-0.944	24.862	-11.503	-11.503	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:324:306)