FMO DATABASE

FMODB ID: XQQYX

Calculation Name: 2I0H-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1h-isoindole-1,3(2h)-dione

ligand 3-letter code: 222

PDB ID: 2I0H

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

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	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5801308.416687
FMO2-HF: Nuclear repulsion	5659858.07853
FMO2-HF: Total energy	-141450.338157
FMO2-MP2: Total energy	-141861.203242

3D Structure

Snapshot

Ligand structure

222

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.
-111.192	-87.027	89.266	-31.373	-82.064	-0.022

Interactive mode: IFIE and PIEDA for fragment #347(A:400:222)

Summations of interaction energy for fragment #347(A:400:222)

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.
-111.192	-87.027	89.266	-31.373	-82.064	0.022

Interaction energy analysis for fragmet #347(A:400:222)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.042

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	6	PRO	1	0.846	0.903	15.905	-0.591	-0.591	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.067	19.115	-0.043	-0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.012	13.567	0.049	0.049	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.034	-0.026	15.258	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.943	0.964	16.554	-0.853	-0.853	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.042	0.016	14.796	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.881	-0.935	15.853	1.251	1.251	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.001	-0.008	11.493	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.009	0.019	10.688	-0.171	-0.171	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.901	0.941	14.045	-1.000	-1.000	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.026	-0.006	11.936	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.021	0.002	14.771	0.061	0.061	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.003	0.002	6.293	0.032	0.032	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.925	-0.975	13.103	0.811	0.811	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.004	10.549	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.031	-0.008	11.977	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.851	-0.949	14.704	0.921	0.921	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.800	0.904	13.505	-0.807	-0.807	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.050	-0.025	10.442	0.113	0.113	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.021	0.008	13.443	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.019	12.510	0.157	0.157	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.017	0.006	10.172	0.396	0.396	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.004	-0.008	8.221	-0.555	-0.555	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.011	-0.008	7.694	1.023	1.023	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.045	0.032	2.960	-2.642	-1.462	1.078	-0.426	-1.832	0.004
26	A	31	GLY	0	0.048	0.021	4.018	1.215	1.623	0.001	-0.075	-0.334	0.000
27	A	32	SER	0	-0.118	-0.063	4.800	-1.899	-1.787	-0.001	-0.006	-0.106	0.000
28	A	33	GLY	0	0.050	0.019	6.249	-0.769	-0.769	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.001	6.062	-0.368	-0.368	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.012	0.010	2.066	-10.770	-4.143	9.535	-3.616	-12.547	0.009
31	A	36	GLY	0	0.006	0.015	3.095	-2.077	-0.871	0.156	-0.554	-0.808	-0.005
32	A	37	SER	0	-0.072	-0.043	5.459	0.895	0.895	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.060	0.023	2.271	-3.275	-1.850	3.832	-0.971	-4.287	-0.001
34	A	39	CYS	0	-0.052	-0.014	4.992	-1.103	-0.883	-0.001	-0.016	-0.203	0.000
35	A	40	ALA	0	0.005	0.021	4.946	0.783	1.034	-0.001	-0.019	-0.231	0.000
36	A	41	ALA	0	0.016	-0.006	5.951	-1.252	-1.201	-0.001	-0.002	-0.048	0.000
37	A	42	PHE	0	-0.038	-0.022	9.335	0.288	0.288	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.692	-0.792	11.369	0.863	0.863	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.039	13.044	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.953	16.066	-0.684	-0.684	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.009	-0.038	12.798	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.011	14.889	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.017	0.018	9.361	0.147	0.147	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.925	0.970	7.736	-4.445	-4.445	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.009	-0.006	5.878	0.033	0.033	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.004	0.004	3.023	-0.005	1.432	3.345	-1.174	-3.607	0.006
47	A	52	VAL	0	0.007	0.000	3.834	-4.369	-3.267	0.243	-0.238	-1.106	-0.001
48	A	53	LYS	1	0.926	0.954	2.688	-3.876	-0.182	5.285	-2.140	-6.839	0.015
49	A	54	LYS	1	0.847	0.937	3.808	-3.065	-3.140	0.048	0.283	-0.257	0.001
50	A	55	LEU	0	-0.003	-0.004	6.581	0.175	0.175	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.019	-0.020	8.940	-0.180	-0.180	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.912	0.967	12.590	-0.811	-0.811	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.012	0.016	11.347	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.052	0.008	13.442	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.029	-0.009	15.463	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.009	-0.003	18.625	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.097	0.048	18.717	0.009	0.009	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.012	0.014	16.699	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.013	-0.019	13.673	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.052	0.037	13.969	0.010	0.010	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.857	0.939	14.414	0.288	0.288	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.899	0.944	11.944	0.157	0.157	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.002	-0.004	9.700	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.022	0.025	9.595	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.799	0.864	10.382	0.539	0.539	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.863	-0.932	4.261	-1.033	-0.744	0.001	-0.026	-0.264	0.000
67	A	72	LEU	0	-0.020	0.001	6.676	-0.273	-0.273	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.871	0.917	7.698	0.332	0.332	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.047	-0.018	7.632	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.014	-0.015	2.393	-1.311	-0.767	2.641	-0.817	-2.369	0.004
71	A	76	LYS	1	0.799	0.895	6.190	0.243	0.243	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.060	-0.026	9.009	0.092	0.092	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.078	-0.015	7.909	0.115	0.115	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.972	0.980	9.435	0.416	0.416	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.081	0.042	11.214	0.068	0.068	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.840	-0.911	10.821	-0.661	-0.661	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.005	0.003	9.778	0.101	0.101	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.030	-0.003	7.858	-0.338	-0.338	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.073	-0.015	2.357	-2.379	-0.336	1.795	-0.776	-3.062	0.002
80	A	85	GLY	0	0.094	0.037	5.735	0.237	0.237	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.090	-0.054	3.546	-0.865	-0.420	0.012	-0.090	-0.367	0.000
82	A	87	LEU	0	-0.003	0.001	6.387	0.260	0.260	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.930	7.331	0.824	0.824	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.006	6.681	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.033	-0.006	8.188	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.001	-0.020	10.369	0.087	0.087	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.029	-0.005	13.089	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.044	0.001	15.899	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.917	0.936	18.138	-0.507	-0.507	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.018	-0.002	20.925	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.039	19.294	0.034	0.034	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.928	-0.986	20.590	0.265	0.265	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.879	-0.933	20.054	0.515	0.515	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.053	-0.008	12.730	0.058	0.058	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.029	-0.035	16.394	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.916	-0.974	12.066	0.985	0.985	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.060	0.036	7.273	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.006	0.009	6.531	0.408	0.408	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.007	2.472	-2.510	-0.672	2.126	-1.369	-2.595	0.012
100	A	105	VAL	0	0.021	0.011	2.778	-4.190	-2.052	0.314	-1.066	-1.386	-0.015
101	A	106	THR	0	0.058	0.028	2.268	-6.845	-4.810	5.769	-2.211	-5.592	-0.017
102	A	107	HIS	0	0.081	0.030	4.354	0.683	1.350	0.000	-0.130	-0.537	0.000
103	A	108	LEU	0	-0.067	-0.033	2.091	-11.017	-9.539	6.806	-2.842	-5.443	-0.016
104	A	109	MET	0	-0.045	-0.023	1.642	-3.057	-19.383	28.997	-7.730	-4.940	0.049
105	A	110	GLY	0	0.005	-0.013	1.986	-10.915	-12.797	5.534	-0.059	-3.593	0.025
106	A	111	ALA	0	0.013	0.020	2.610	-8.437	-5.980	1.981	-0.907	-3.531	-0.001
107	A	112	ASP	-1	-0.811	-0.910	2.405	-23.116	-21.580	7.205	-1.659	-7.082	-0.038
108	A	113	LEU	0	0.082	0.025	3.604	1.308	1.563	0.015	-0.003	-0.268	0.000
109	A	114	ASN	0	-0.032	-0.007	4.942	2.027	2.027	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.118	-0.078	4.082	2.381	2.515	0.000	-0.019	-0.115	0.000
111	A	116	ILE	0	0.017	0.017	6.184	1.167	1.167	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.029	0.012	9.084	0.555	0.555	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.935	0.994	8.384	3.601	3.601	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.134	-0.083	11.377	0.218	0.218	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.001	0.010	14.526	0.215	0.215	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.924	0.978	16.132	0.607	0.607	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.014	0.006	14.097	0.065	0.065	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.012	-0.012	18.582	0.027	0.027	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.756	-0.887	20.476	-0.666	-0.666	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.854	-0.917	21.771	-0.446	-0.446	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.037	0.017	14.096	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.025	17.279	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.047	-0.024	18.349	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.074	0.042	14.663	-0.103	-0.103	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	-0.003	11.905	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.032	14.654	-0.164	-0.164	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.035	-0.036	16.909	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.012	0.003	12.779	0.051	0.051	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.048	-0.012	12.174	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.005	-0.007	14.319	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.828	0.925	15.123	0.590	0.590	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.018	-0.001	13.316	0.031	0.031	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.038	14.034	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.851	0.929	15.447	0.690	0.690	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.024	0.023	12.186	0.010	0.010	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.012	0.012	10.538	0.039	0.039	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.100	-0.077	14.044	0.150	0.150	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.075	-0.029	17.405	0.096	0.096	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.013	14.977	0.069	0.069	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.928	-0.958	17.079	-0.605	-0.605	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.072	-0.027	11.591	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.038	-0.026	15.027	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.051	-0.029	8.433	0.307	0.307	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.881	0.921	12.624	1.197	1.197	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.883	-0.945	9.247	-1.996	-1.996	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.044	0.043	9.264	-0.409	-0.409	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.947	0.966	6.150	3.388	3.388	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.034	7.511	-0.657	-0.657	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.009	-0.016	3.206	0.085	0.499	0.025	-0.138	-0.302	0.000
150	A	155	ASN	0	-0.075	-0.030	2.566	-8.162	-5.927	0.823	-1.087	-1.971	-0.014
151	A	156	LEU	0	-0.028	0.001	4.791	0.993	1.147	-0.001	-0.009	-0.144	0.000
152	A	157	ALA	0	0.007	0.008	3.100	-2.698	-1.584	0.078	-0.298	-0.895	0.001
153	A	158	VAL	0	-0.018	-0.012	4.204	0.615	0.853	0.000	-0.024	-0.215	0.000
154	A	159	ASN	0	-0.020	-0.008	6.266	1.047	1.047	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.947	-0.997	7.619	0.430	0.430	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.916	-0.938	10.978	0.507	0.507	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.115	-0.057	11.430	-0.394	-0.394	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.832	-0.892	9.733	0.518	0.518	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.016	-0.024	8.667	0.204	0.204	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.845	0.907	4.753	0.635	0.799	-0.001	-0.004	-0.160	0.000
161	A	166	ILE	0	-0.022	-0.015	6.728	-0.771	-0.771	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.008	-0.016	2.362	-5.302	-1.194	1.627	-1.135	-4.600	0.002
163	A	168	ASP	-1	-0.895	-0.961	4.054	0.554	1.003	0.000	-0.020	-0.428	0.000
164	A	169	PHE	0	0.010	0.026	5.881	0.469	0.469	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.026	-0.004	8.341	0.056	0.056	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.071	-0.025	6.110	0.369	0.369	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.017	0.010	10.091	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.799	0.882	8.695	0.713	0.713	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.054	-0.034	9.067	0.245	0.245	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.025	-0.016	13.526	0.056	0.056	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.841	-0.936	16.547	-0.619	-0.619	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.951	-0.967	18.467	-0.574	-0.574	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.805	-0.886	12.616	-0.742	-0.742	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.029	0.019	14.428	-0.231	-0.231	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.022	-0.017	16.414	0.016	0.016	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.024	0.017	18.211	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.024	-0.004	16.867	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.010	0.016	13.577	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.053	0.011	9.899	0.033	0.033	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.091	-0.076	9.973	-0.220	-0.220	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.845	0.891	11.640	1.103	1.103	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.066	-0.023	12.961	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.031	-0.053	11.037	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.913	0.981	14.025	1.273	1.273	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.046	0.029	16.482	0.068	0.068	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.023	0.003	19.804	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.745	-0.864	22.706	-0.793	-0.793	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.008	0.003	17.449	0.041	0.041	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.099	-0.020	19.787	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.006	-0.019	20.680	0.040	0.040	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.045	-0.012	23.051	0.026	0.026	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	-0.012	25.014	0.039	0.039	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.017	-0.020	26.600	0.042	0.042	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.005	0.013	25.943	-0.060	-0.060	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.035	0.023	19.086	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.091	0.061	21.750	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.111	0.032	19.153	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.025	-0.040	19.806	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.034	-0.018	17.477	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.833	15.499	-1.580	-1.580	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	0.009	16.666	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.001	0.008	18.053	0.043	0.043	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.006	-0.019	13.694	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.008	0.008	15.212	-0.137	-0.137	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.016	16.226	0.007	0.007	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.080	-0.038	15.853	0.049	0.049	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.005	0.001	11.332	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.006	0.019	14.411	0.014	0.014	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.001	-0.004	17.315	0.072	0.072	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.827	-0.875	12.430	-2.217	-2.217	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.014	0.012	12.338	0.030	0.030	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.028	0.022	16.022	0.132	0.132	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.080	-0.042	18.985	0.092	0.092	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.002	0.017	16.540	0.090	0.090	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.854	0.906	16.970	1.085	1.085	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.012	0.022	14.372	0.034	0.034	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.026	0.019	16.459	0.131	0.131	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.015	18.103	0.129	0.129	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.008	0.005	17.431	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.020	0.007	18.501	0.085	0.085	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.033	-0.033	19.346	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.839	-0.913	21.507	-0.610	-0.610	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.064	0.020	20.343	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.017	0.001	22.867	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.866	-0.936	23.893	-0.703	-0.703	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.059	0.004	17.980	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.013	0.003	22.922	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.940	0.964	25.381	0.504	0.504	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.019	0.003	22.074	0.021	0.021	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.008	0.000	21.196	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.017	25.121	0.025	0.025	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.945	0.983	28.421	0.578	0.578	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.002	0.001	24.375	0.028	0.028	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.021	-0.027	25.888	0.029	0.029	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.016	0.025	29.019	0.024	0.024	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.013	-0.003	30.905	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	-0.008	30.937	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.052	0.042	33.296	0.022	0.022	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.017	-0.012	36.152	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.936	-0.981	36.186	-0.389	-0.389	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.030	0.017	29.741	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.030	0.009	33.324	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.948	35.258	0.316	0.316	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.760	0.853	32.090	0.468	0.468	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.038	0.013	30.312	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.029	0.004	31.352	0.020	0.020	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.011	0.012	30.396	0.032	0.032	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.887	-0.969	32.420	-0.288	-0.288	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.015	0.013	32.316	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.019	0.012	29.807	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.911	0.962	31.591	0.341	0.341	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.045	-0.030	34.220	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.052	0.029	29.949	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.030	0.012	29.906	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.046	-0.032	33.407	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.097	-0.028	35.495	0.016	0.016	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.021	31.488	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.008	36.061	0.012	0.012	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.008	-0.006	36.214	-0.025	-0.025	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.015	-0.006	31.287	0.009	0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.025	0.004	35.189	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.876	0.936	29.984	0.515	0.515	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.047	-0.012	30.356	0.019	0.019	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.018	0.010	31.870	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.110	0.025	25.464	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.037	28.823	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.035	31.219	0.011	0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.044	-0.006	25.689	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.024	22.037	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.010	0.003	26.642	0.025	0.025	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.038	-0.018	28.052	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.004	25.596	0.004	0.004	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.041	0.019	26.597	0.055	0.055	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.047	0.005	27.944	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.003	28.625	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.025	23.906	-0.027	-0.027	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.025	25.213	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.767	-0.864	27.391	-0.525	-0.525	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.005	0.004	22.623	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.026	-0.005	20.822	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.933	-0.969	24.369	-0.539	-0.539	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.838	0.913	27.150	0.516	0.516	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.015	0.017	20.511	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.019	20.568	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.003	0.012	24.130	0.052	0.052	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	0.006	25.925	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.825	-0.902	26.919	-0.521	-0.521	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.036	0.006	24.937	0.016	0.016	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.830	-0.898	26.483	-0.522	-0.522	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.812	0.894	29.235	0.458	0.458	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.686	0.850	22.307	0.825	0.825	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.023	24.164	0.023	0.023	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.034	-0.004	23.788	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.082	0.025	19.667	0.018	0.018	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.002	0.000	21.664	0.022	0.022	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.007	23.944	0.014	0.014	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.003	-0.015	23.088	0.031	0.031	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	0.000	20.144	0.009	0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.036	24.145	0.036	0.036	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.114	-0.064	26.404	0.035	0.035	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.002	27.432	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.079	-0.060	21.793	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.009	-0.005	20.618	-0.034	-0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	0.013	24.953	0.019	0.019	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.056	-0.035	25.307	0.021	0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.051	-0.048	20.442	0.023	0.023	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.095	-0.056	22.767	0.031	0.031	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.775	-0.878	23.270	-0.242	-0.242	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.101	-0.045	23.953	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.983	25.810	-0.277	-0.277	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.923	-0.967	20.079	-0.338	-0.338	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.847	19.833	-0.616	-0.616	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.004	0.006	17.877	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.004	-0.014	18.744	-0.086	-0.086	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.018	-0.020	15.428	0.026	0.026	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.916	-0.936	17.175	-0.422	-0.422	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.018	0.001	17.290	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.004	0.000	12.011	0.015	0.015	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.835	-0.874	16.536	-0.362	-0.362	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.039	0.008	16.142	0.016	0.016	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.033	-0.037	17.621	0.037	0.037	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.026	-0.021	13.713	0.060	0.060	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.700	-0.829	14.905	-0.548	-0.548	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.091	-0.028	19.034	0.030	0.030	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.918	0.964	21.740	0.275	0.275	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.959	22.195	-0.204	-0.204	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.014	-0.009	20.540	0.010	0.010	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.010	-0.017	23.033	0.006	0.006	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.009	-0.011	19.695	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.950	19.919	0.155	0.155	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.859	-0.915	21.235	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.006	-0.003	16.871	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.881	0.965	16.363	-0.313	-0.313	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.036	0.011	16.822	0.032	0.032	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.004	0.014	16.820	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.044	11.404	-0.022	-0.022	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.010	13.402	0.008	0.008	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.859	-0.926	15.516	0.058	0.058	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.908	-0.952	11.966	-0.252	-0.252	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.028	-0.010	10.336	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.051	-0.030	12.377	0.014	0.014	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.059	-0.030	15.361	-0.016	-0.016	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.014	9.540	-0.043	-0.043	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.011	13.298	0.069	0.069	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.093	-0.052	12.957	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.937	11.561	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:400:222)