FMO DATABASE

FMODB ID: XN6QX

Calculation Name: 3PA3-A-Xray10

Preferred Name: Serine/threonine-protein kinase Chk1

Target Type: SINGLE PROTEIN

Ligand Name: 2-(4-chlorophenyl)-4-[(3s)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide

ligand 3-letter code: C70

PDB ID: 3PA3

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	C70=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3747348.378485
FMO2-HF: Nuclear repulsion	3639158.29171
FMO2-HF: Total energy	-108190.086775
FMO2-MP2: Total energy	-108502.048329

3D Structure

Snapshot

Ligand structure

C70

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.
-404.331	-365.412	69.567	-37.862	-70.623	0.195

Interactive mode: IFIE and PIEDA for fragment #262(A:1:C70)

Summations of interaction energy for fragment #262(A:1:C70)

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.
-404.331	-365.412	69.567	-37.862	-70.623	-0.195

Interaction energy analysis for fragmet #262(A:1:C70)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.899

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	0.740	0.855	11.163	13.174	13.174	0.000	0.000	0.000	0.000
2	A	10	ASP	-1	-0.831	-0.898	14.727	-12.175	-12.175	0.000	0.000	0.000	0.000
3	A	11	LEU	0	-0.023	-0.013	11.315	-0.247	-0.247	0.000	0.000	0.000	0.000
4	A	12	VAL	0	-0.004	-0.016	9.646	0.343	0.343	0.000	0.000	0.000	0.000
5	A	13	GLN	0	0.019	0.015	3.939	1.199	1.644	0.020	-0.080	-0.385	0.001
6	A	14	THR	0	-0.063	-0.074	6.892	0.729	0.729	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.103	-0.065	2.764	-5.091	-1.021	5.628	-1.745	-7.952	0.017
8	A	16	GLY	0	0.042	0.012	2.411	-17.002	-13.667	2.370	-1.979	-3.726	-0.013
9	A	17	GLU	-1	-0.885	-0.940	2.564	-23.563	-22.245	0.434	-0.416	-1.336	-0.004
10	A	18	GLY	0	-0.033	0.008	2.842	-11.019	-9.108	0.604	-0.926	-1.590	-0.009
11	A	19	ALA	0	-0.019	-0.021	3.817	4.496	4.606	0.011	0.062	-0.183	0.000
12	A	20	TYR	0	-0.180	-0.150	6.499	3.044	3.044	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.053	0.002	7.011	2.884	2.884	0.000	0.000	0.000	0.000
14	A	22	GLU	-1	-0.742	-0.799	5.494	-26.326	-26.326	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.076	-0.021	2.822	-2.256	1.625	1.663	-1.158	-4.387	0.011
16	A	24	GLN	0	0.032	0.014	5.863	0.554	0.554	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.014	0.011	5.799	0.932	0.932	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.025	-0.017	7.630	0.420	0.420	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.052	0.027	9.575	0.058	0.058	0.000	0.000	0.000	0.000
20	A	28	ASN	0	-0.071	-0.026	12.195	0.779	0.779	0.000	0.000	0.000	0.000
21	A	29	ARG	1	1.005	0.989	14.899	10.333	10.333	0.000	0.000	0.000	0.000
22	A	30	VAL	0	-0.065	-0.032	18.316	0.319	0.319	0.000	0.000	0.000	0.000
23	A	31	THR	0	0.027	-0.007	15.496	0.095	0.095	0.000	0.000	0.000	0.000
24	A	32	GLU	-1	-0.911	-0.942	14.947	-11.495	-11.495	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.957	-0.970	10.650	-14.540	-14.540	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.011	0.005	7.905	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.048	-0.032	6.231	-0.182	-0.182	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.035	0.029	2.730	-1.839	-0.208	1.958	-1.234	-2.355	0.015
29	A	37	VAL	0	-0.048	-0.035	4.870	-1.123	-0.934	0.000	-0.019	-0.169	0.000
30	A	38	LYS	1	0.892	0.948	5.115	38.043	38.043	0.000	0.000	0.000	0.000
31	A	39	ILE	0	-0.004	-0.013	7.110	2.078	2.078	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.012	-0.012	7.603	-2.003	-2.003	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.785	-0.904	10.427	-17.846	-17.846	0.000	0.000	0.000	0.000
34	A	42	MET	0	0.010	0.016	12.388	0.131	0.131	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.761	0.848	14.350	17.424	17.424	0.000	0.000	0.000	0.000
36	A	44	ARG	1	0.964	0.993	16.592	13.817	13.817	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.062	-0.041	19.865	0.709	0.709	0.000	0.000	0.000	0.000
38	A	46	VAL	0	0.027	0.026	18.135	0.462	0.462	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.799	-0.891	19.326	-14.824	-14.824	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.036	-0.029	19.211	-0.465	-0.465	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.034	-0.023	20.574	-0.076	-0.076	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.758	-0.794	14.352	-20.887	-20.887	0.000	0.000	0.000	0.000
43	A	51	ASN	0	-0.057	-0.044	12.506	0.561	0.561	0.000	0.000	0.000	0.000
44	A	52	ILE	0	0.042	0.040	10.939	0.096	0.096	0.000	0.000	0.000	0.000
45	A	53	LYS	1	1.006	0.995	13.400	13.667	13.667	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.915	0.944	15.289	18.260	18.260	0.000	0.000	0.000	0.000
47	A	55	GLU	-1	-0.800	-0.894	8.036	-32.137	-32.137	0.000	0.000	0.000	0.000
48	A	56	ILE	0	-0.005	0.005	11.926	-0.185	-0.185	0.000	0.000	0.000	0.000
49	A	57	CYS	0	-0.130	-0.080	13.100	0.872	0.872	0.000	0.000	0.000	0.000
50	A	58	ILE	0	0.039	0.009	12.681	0.768	0.768	0.000	0.000	0.000	0.000
51	A	59	ASN	0	0.047	0.015	8.231	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.876	0.948	11.359	15.045	15.045	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.089	-0.030	14.083	0.774	0.774	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.041	-0.008	9.906	0.558	0.558	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.047	-0.035	12.148	-0.316	-0.316	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.043	0.024	11.823	0.073	0.073	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.872	-0.927	11.042	-16.599	-16.599	0.000	0.000	0.000	0.000
58	A	66	ASN	0	-0.018	-0.017	10.883	0.495	0.495	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.057	-0.025	9.030	-1.847	-1.847	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.010	0.006	2.860	0.796	1.582	0.176	-0.202	-0.760	0.000
61	A	69	LYS	1	0.962	0.989	5.609	16.817	16.817	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.001	-0.004	5.868	-0.700	-0.700	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.010	-0.020	6.685	1.276	1.276	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.017	-0.012	10.000	1.296	1.296	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.036	-0.019	10.769	-1.189	-1.189	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.955	0.985	13.120	15.022	15.022	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.873	0.984	15.341	14.515	14.515	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.903	-0.953	17.845	-12.814	-12.814	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.028	0.021	20.139	0.020	0.020	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.047	-0.070	18.968	0.048	0.048	0.000	0.000	0.000	0.000
71	A	79	ILE	0	0.066	0.041	13.884	-0.524	-0.524	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.067	-0.053	13.434	0.809	0.809	0.000	0.000	0.000	0.000
73	A	81	TYR	0	0.031	0.040	11.630	-1.327	-1.327	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.027	-0.024	7.659	1.111	1.111	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.025	-0.006	7.614	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.020	-0.002	3.244	-0.753	0.205	0.115	-0.293	-0.780	0.002
77	A	85	GLU	-1	-0.773	-0.876	3.997	-20.258	-19.740	0.001	-0.156	-0.363	0.000
78	A	86	TYR	0	0.013	0.003	1.900	-19.157	-15.479	9.789	-5.506	-7.960	-0.010
79	A	87	CYS	0	-0.037	-0.008	1.804	-8.889	-13.451	12.001	-3.201	-4.238	0.026
80	A	88	SER	0	0.030	-0.012	2.365	-11.555	-8.298	2.979	-2.048	-4.188	-0.030
81	A	89	GLY	0	0.026	0.029	2.595	-4.322	-2.354	0.908	-1.208	-1.668	-0.018
82	A	90	GLY	0	0.015	0.004	2.890	-1.831	0.126	2.229	-1.527	-2.659	0.003
83	A	91	GLU	-1	-0.860	-0.954	2.542	-95.476	-88.537	1.609	-2.988	-5.560	-0.051
84	A	92	LEU	0	0.009	-0.009	5.506	5.272	5.272	0.000	0.000	0.000	0.000
85	A	93	PHE	0	-0.047	-0.032	6.775	4.409	4.409	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.854	-0.925	6.179	-36.754	-36.754	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.721	0.861	6.759	27.914	27.914	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.076	-0.025	11.496	2.217	2.217	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.905	-0.947	13.892	-16.625	-16.625	0.000	0.000	0.000	0.000
90	A	98	PRO	0	-0.011	-0.019	14.981	0.660	0.660	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.978	-1.003	17.277	-13.644	-13.644	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.032	-0.004	19.434	0.985	0.985	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.037	-0.012	17.360	0.332	0.332	0.000	0.000	0.000	0.000
94	A	102	MET	0	-0.027	-0.009	13.876	-0.631	-0.631	0.000	0.000	0.000	0.000
95	A	103	PRO	0	0.023	0.011	18.205	0.663	0.663	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.809	-0.907	20.517	-13.175	-13.175	0.000	0.000	0.000	0.000
97	A	105	PRO	0	0.026	0.003	21.851	-0.404	-0.404	0.000	0.000	0.000	0.000
98	A	106	ASP	-1	-0.877	-0.928	16.694	-16.189	-16.189	0.000	0.000	0.000	0.000
99	A	107	ALA	0	0.026	0.002	17.160	-0.927	-0.927	0.000	0.000	0.000	0.000
100	A	108	GLN	0	-0.073	-0.052	17.825	-0.682	-0.682	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.907	0.971	14.037	17.283	17.283	0.000	0.000	0.000	0.000
102	A	110	PHE	0	0.032	-0.003	12.558	-0.576	-0.576	0.000	0.000	0.000	0.000
103	A	111	PHE	0	0.015	-0.006	15.101	-0.645	-0.645	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.056	-0.039	16.873	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	113	GLN	0	0.014	0.009	14.389	-0.952	-0.952	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.021	0.019	11.265	-0.353	-0.353	0.000	0.000	0.000	0.000
107	A	115	MET	0	-0.035	-0.023	14.242	0.490	0.490	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.033	-0.003	16.663	0.534	0.534	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.052	0.024	13.799	0.451	0.451	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.002	-0.015	13.706	0.125	0.125	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.032	-0.021	15.886	0.944	0.944	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.005	0.027	14.217	0.583	0.583	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.002	-0.002	12.456	0.545	0.545	0.000	0.000	0.000	0.000
114	A	122	HIS	0	-0.025	-0.033	16.616	1.448	1.448	0.000	0.000	0.000	0.000
115	A	123	GLY	0	-0.007	0.011	19.711	0.852	0.852	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.068	-0.026	15.941	0.791	0.791	0.000	0.000	0.000	0.000
117	A	125	GLY	0	-0.039	-0.015	20.477	0.138	0.138	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.008	-0.011	14.668	0.038	0.038	0.000	0.000	0.000	0.000
119	A	127	THR	0	-0.052	-0.047	15.875	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	128	HIS	0	0.024	-0.011	6.978	4.106	4.106	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.803	0.870	11.203	19.283	19.283	0.000	0.000	0.000	0.000
122	A	130	ASP	-1	-0.821	-0.912	6.535	-38.807	-38.807	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.011	0.012	7.396	-5.418	-5.418	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.904	0.940	4.471	48.904	49.018	-0.001	-0.002	-0.112	0.000
125	A	133	PRO	0	0.022	0.016	6.320	-4.224	-4.224	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.785	-0.890	2.679	-46.903	-45.818	0.207	-0.431	-0.860	-0.002
127	A	135	ASN	0	-0.130	-0.054	1.911	-65.602	-63.077	8.530	-5.145	-5.910	-0.066
128	A	136	LEU	0	-0.053	-0.024	3.384	11.531	11.750	0.007	0.007	-0.232	0.000
129	A	137	LEU	0	0.023	0.012	2.235	-5.408	-3.232	6.369	-1.621	-6.925	0.003
130	A	138	LEU	0	-0.003	0.018	6.040	4.676	4.676	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.781	-0.890	5.516	-20.123	-20.123	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.803	-0.895	7.522	-17.847	-17.847	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.772	0.870	8.553	17.018	17.018	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.797	-0.890	9.520	-20.274	-20.274	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.150	-0.071	10.916	0.654	0.654	0.000	0.000	0.000	0.000
136	A	144	LEU	0	0.031	0.011	9.962	-1.378	-1.378	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.788	0.883	6.348	23.378	23.378	0.000	0.000	0.000	0.000
138	A	146	ILE	0	-0.019	-0.010	7.413	-4.437	-4.437	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.038	-0.019	3.401	7.028	7.873	0.010	-0.218	-0.637	0.000
140	A	148	ASP	-1	-0.847	-0.863	1.839	-110.140	-110.703	11.951	-5.812	-5.575	-0.070
141	A	149	PHE	0	0.041	0.000	4.844	3.555	3.684	-0.001	-0.016	-0.113	0.000
142	A	150	GLY	0	-0.001	0.009	7.382	3.496	3.496	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.007	-0.001	8.948	3.321	3.321	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.031	0.060	10.966	2.210	2.210	0.000	0.000	0.000	0.000
145	A	153	THR	0	-0.054	-0.040	12.652	1.338	1.338	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.007	0.017	16.401	-0.080	-0.080	0.000	0.000	0.000	0.000
147	A	155	PHE	0	-0.027	-0.015	19.131	0.315	0.315	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.876	0.943	21.636	13.699	13.699	0.000	0.000	0.000	0.000
149	A	157	TYR	0	0.011	0.001	23.758	-0.106	-0.106	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.006	-0.005	26.184	0.260	0.260	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.002	-0.004	28.123	0.022	0.022	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.954	0.989	28.930	9.962	9.962	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.856	-0.915	25.168	-12.613	-12.613	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.869	0.931	24.087	12.771	12.771	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.039	0.030	24.210	-0.488	-0.488	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.049	-0.019	18.565	-0.180	-0.180	0.000	0.000	0.000	0.000
157	A	165	ASN	0	0.038	0.005	21.989	0.109	0.109	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.900	0.961	14.574	19.591	19.591	0.000	0.000	0.000	0.000
159	A	167	MET	0	0.048	0.034	18.118	-0.324	-0.324	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.121	-0.061	13.070	-0.426	-0.426	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.117	0.066	10.717	0.928	0.928	0.000	0.000	0.000	0.000
162	A	170	THR	0	-0.003	-0.007	8.377	-1.218	-1.218	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.015	-0.002	10.837	0.570	0.570	0.000	0.000	0.000	0.000
164	A	172	PRO	0	0.072	0.041	12.309	0.700	0.700	0.000	0.000	0.000	0.000
165	A	173	TYR	0	0.052	0.010	9.998	0.743	0.743	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.075	-0.020	13.609	0.417	0.417	0.000	0.000	0.000	0.000
167	A	175	ALA	0	0.047	0.019	15.614	0.777	0.777	0.000	0.000	0.000	0.000
168	A	176	PRO	0	0.042	0.024	19.067	0.084	0.084	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.821	-0.909	22.027	-13.981	-13.981	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.018	-0.004	16.655	0.372	0.372	0.000	0.000	0.000	0.000
171	A	179	LEU	0	-0.007	0.002	18.643	0.110	0.110	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.910	0.967	22.048	12.496	12.496	0.000	0.000	0.000	0.000
173	A	181	ARG	1	0.882	0.939	24.825	11.595	11.595	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.967	0.993	24.875	10.578	10.578	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.947	-0.991	25.155	-11.351	-11.351	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.003	0.000	19.335	0.243	0.243	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.011	-0.025	23.584	0.016	0.016	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.026	-0.005	19.056	-0.394	-0.394	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.880	-0.944	18.919	-14.398	-14.398	0.000	0.000	0.000	0.000
180	A	188	PRO	0	0.018	0.000	19.371	-0.653	-0.653	0.000	0.000	0.000	0.000
181	A	189	VAL	0	0.027	0.026	16.044	-0.206	-0.206	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.699	-0.825	14.096	-22.352	-22.352	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.036	-0.015	15.502	-0.697	-0.697	0.000	0.000	0.000	0.000
184	A	192	TRP	0	0.023	0.005	16.720	0.416	0.416	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.010	0.009	12.320	-0.524	-0.524	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.035	-0.005	13.749	-1.170	-1.170	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.024	0.012	14.723	0.189	0.189	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.024	-0.002	14.037	0.401	0.401	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.033	0.005	10.571	-0.335	-0.335	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.045	-0.011	13.282	0.152	0.152	0.000	0.000	0.000	0.000
191	A	199	THR	0	-0.011	-0.021	16.586	0.937	0.937	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.006	0.005	13.598	0.551	0.551	0.000	0.000	0.000	0.000
193	A	201	MET	0	-0.038	-0.017	13.861	0.008	0.008	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.016	-0.009	16.021	0.743	0.743	0.000	0.000	0.000	0.000
195	A	203	ALA	0	-0.012	0.008	18.854	0.849	0.849	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.067	0.040	16.564	0.453	0.453	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.865	-0.930	16.631	-15.112	-15.112	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.024	-0.020	12.307	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.017	-0.007	16.734	0.735	0.735	0.000	0.000	0.000	0.000
200	A	208	TRP	0	0.047	0.006	18.635	1.262	1.262	0.000	0.000	0.000	0.000
201	A	209	ASP	-1	-0.858	-0.917	17.492	-17.403	-17.403	0.000	0.000	0.000	0.000
202	A	210	GLN	0	-0.033	-0.037	16.957	-0.759	-0.759	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.018	0.019	18.436	0.851	0.851	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.017	-0.039	21.568	0.369	0.369	0.000	0.000	0.000	0.000
205	A	213	ASP	-1	-0.939	-0.982	24.077	-11.025	-11.025	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.065	-0.034	26.224	0.151	0.151	0.000	0.000	0.000	0.000
207	A	215	CYS	0	-0.024	0.021	22.998	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	216	GLN	0	0.043	0.008	25.285	0.258	0.258	0.000	0.000	0.000	0.000
209	A	217	GLU	-1	-0.802	-0.904	23.399	-12.708	-12.708	0.000	0.000	0.000	0.000
210	A	218	TYR	0	-0.026	-0.018	23.234	0.080	0.080	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.051	-0.034	24.987	0.374	0.374	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.798	-0.908	27.924	-10.583	-10.583	0.000	0.000	0.000	0.000
213	A	221	TRP	0	-0.089	-0.041	25.145	0.277	0.277	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.909	0.967	27.442	11.691	11.691	0.000	0.000	0.000	0.000
215	A	223	GLU	-1	-0.950	-0.977	29.610	-9.390	-9.390	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.883	0.937	30.867	10.310	10.310	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.894	0.980	30.941	10.052	10.052	0.000	0.000	0.000	0.000
218	A	226	THR	0	-0.032	-0.035	28.374	-0.188	-0.188	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.009	0.012	30.040	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	228	LEU	0	0.042	0.018	28.515	0.224	0.224	0.000	0.000	0.000	0.000
221	A	229	ASN	0	0.024	0.043	24.433	0.126	0.126	0.000	0.000	0.000	0.000
222	A	230	PRO	0	0.078	0.023	21.115	0.232	0.232	0.000	0.000	0.000	0.000
223	A	231	TRP	0	0.001	-0.025	21.596	0.072	0.072	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.828	0.914	25.794	10.406	10.406	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.806	0.904	21.698	15.165	15.165	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.038	0.003	21.754	-0.167	-0.167	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.781	-0.895	25.499	-10.422	-10.422	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.025	-0.030	27.485	-0.128	-0.128	0.000	0.000	0.000	0.000
229	A	237	ALA	0	-0.095	-0.047	28.606	0.043	0.043	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.066	0.040	23.452	0.014	0.014	0.000	0.000	0.000	0.000
231	A	239	LEU	0	0.027	0.020	24.561	-0.287	-0.287	0.000	0.000	0.000	0.000
232	A	240	ALA	0	-0.037	-0.023	26.212	0.037	0.037	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.016	0.000	22.079	0.131	0.131	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.028	0.006	19.860	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.017	-0.011	23.530	-0.077	-0.077	0.000	0.000	0.000	0.000
236	A	244	LYS	1	0.765	0.875	26.173	11.611	11.611	0.000	0.000	0.000	0.000
237	A	245	ILE	0	0.008	0.004	19.551	0.065	0.065	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.011	0.009	19.115	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.012	0.007	22.944	0.544	0.544	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.879	-0.952	24.969	-11.769	-11.769	0.000	0.000	0.000	0.000
241	A	249	ASN	0	-0.017	-0.016	25.989	-0.418	-0.418	0.000	0.000	0.000	0.000
242	A	250	PRO	0	0.049	0.017	24.155	0.069	0.069	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.040	-0.030	25.822	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	252	ALA	0	-0.064	-0.029	28.870	0.263	0.263	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.695	0.846	21.253	14.282	14.282	0.000	0.000	0.000	0.000
246	A	254	ILE	0	-0.015	0.015	23.770	0.177	0.177	0.000	0.000	0.000	0.000
247	A	255	THR	0	0.074	0.029	23.961	-0.622	-0.622	0.000	0.000	0.000	0.000
248	A	256	ILE	0	0.085	0.019	18.968	0.248	0.248	0.000	0.000	0.000	0.000
249	A	257	PRO	0	-0.026	-0.024	23.113	0.148	0.148	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.827	-0.917	26.489	-10.373	-10.373	0.000	0.000	0.000	0.000
251	A	259	ILE	0	-0.009	0.004	20.929	0.206	0.206	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.922	0.966	22.733	13.486	13.486	0.000	0.000	0.000	0.000
253	A	261	LYS	1	0.867	0.950	25.757	10.610	10.610	0.000	0.000	0.000	0.000
254	A	262	ASP	-1	-0.794	-0.874	26.107	-11.589	-11.589	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.972	0.979	28.254	10.015	10.015	0.000	0.000	0.000	0.000
256	A	264	TRP	0	-0.018	-0.019	20.580	0.112	0.112	0.000	0.000	0.000	0.000
257	A	265	TYR	0	0.036	0.018	20.758	-0.466	-0.466	0.000	0.000	0.000	0.000
258	A	266	ASN	0	-0.076	-0.054	25.125	-0.153	-0.153	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.902	0.975	27.702	11.241	11.241	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.016	-0.006	27.692	-0.351	-0.351	0.000	0.000	0.000	0.000
261	A	269	LEU	-1	-0.914	-0.948	24.566	-11.636	-11.636	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #262(A:1:C70)