FMO DATABASE

FMODB ID: X1YZX

Calculation Name: 4AA0-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide

ligand 3-letter code: AA0

PDB ID: 4AA0

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
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	AA0=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5737750.166887
FMO2-HF: Nuclear repulsion	5597032.557446
FMO2-HF: Total energy	-140717.609442
FMO2-MP2: Total energy	-141128.888312

3D Structure

Snapshot

Ligand structure

AA0

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.
-317.547	-246.672	80.376	-41.505	-109.751	0.077

Interactive mode: IFIE and PIEDA for fragment #347(A:1353:AA0)

Summations of interaction energy for fragment #347(A:1353:AA0)

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.
-317.547	-246.672	80.376	-41.505	-109.751	-0.077

Interaction energy analysis for fragmet #347(A:1353:AA0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.926 / q_NPA : 0.977

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	0.863	0.907	16.171	12.071	12.071	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.076	0.056	19.155	0.116	0.116	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.026	0.025	13.602	-0.433	-0.433	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.026	-0.008	14.391	0.651	0.651	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.979	0.982	16.263	12.099	12.099	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.024	0.009	14.861	0.342	0.342	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.942	-0.966	16.595	-14.983	-14.983	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.002	-0.002	11.157	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.009	-0.005	9.624	0.603	0.603	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.931	0.969	13.278	16.637	16.637	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	0.000	12.019	0.245	0.245	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.022	0.011	15.482	-0.098	-0.098	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.002	-0.001	6.792	-0.280	-0.280	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.951	-0.985	13.213	-12.493	-12.493	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.000	9.994	-0.521	-0.521	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	-0.007	11.597	0.804	0.804	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.872	-0.955	13.974	-12.286	-12.286	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.805	0.901	12.130	16.000	16.000	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.051	-0.039	9.721	-0.337	-0.337	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.020	0.003	12.502	0.363	0.363	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.004	-0.018	13.291	-0.477	-0.477	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.030	0.021	9.869	-1.042	-1.042	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.042	-0.020	9.476	1.299	1.299	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.025	-0.025	7.817	-2.294	-2.294	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.007	-0.004	2.802	-0.677	1.185	0.277	-0.428	-1.711	0.002
26	A	31	GLY	0	0.021	0.021	2.711	-14.794	-12.243	0.777	-1.411	-1.918	-0.016
27	A	32	SER	0	-0.026	-0.051	3.249	5.041	6.022	0.198	-0.182	-0.997	-0.002
28	A	33	GLY	0	0.002	0.016	2.303	-20.262	-17.038	2.846	-2.256	-3.813	-0.024
29	A	34	ALA	0	0.057	0.032	3.415	0.187	0.940	0.027	-0.101	-0.679	0.000
30	A	35	TYR	0	-0.032	-0.026	5.134	2.022	2.022	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.076	0.037	7.324	2.231	2.231	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.043	-0.003	5.551	-2.943	-2.943	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.039	0.006	2.453	-2.208	1.750	3.218	-1.559	-5.617	0.016
34	A	39	CYS	0	-0.067	-0.005	5.200	-1.555	-1.328	-0.001	-0.013	-0.213	0.000
35	A	40	ALA	0	0.033	0.023	5.794	0.151	0.151	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.002	-0.005	7.110	1.378	1.378	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.005	0.009	9.767	-0.449	-0.449	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.737	-0.846	10.601	-15.931	-15.931	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.019	-0.032	12.485	0.679	0.679	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.922	0.976	14.938	14.148	14.148	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.013	-0.017	13.060	0.283	0.283	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.010	0.004	15.477	0.321	0.321	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.012	11.604	-0.239	-0.239	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.945	0.963	7.883	23.096	23.096	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.007	-0.006	6.151	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.009	0.002	2.484	-2.272	-0.285	1.943	-1.047	-2.883	0.007
47	A	52	VAL	0	0.013	0.005	3.193	-2.588	-1.167	0.239	-0.548	-1.112	-0.005
48	A	53	LYS	1	0.799	0.863	2.655	26.151	31.229	3.395	-2.221	-6.252	0.021
49	A	54	LYS	1	0.886	0.968	3.868	18.934	19.123	0.005	0.015	-0.210	0.000
50	A	55	LEU	0	0.013	-0.001	5.422	-0.591	-0.591	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.008	-0.022	8.569	0.986	0.986	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.903	0.957	12.070	16.186	16.186	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.083	0.063	11.064	0.291	0.291	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.074	0.013	12.811	0.179	0.179	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.039	-0.009	16.149	0.870	0.870	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	-0.004	16.436	0.485	0.485	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.103	0.038	16.126	-0.541	-0.541	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.008	0.012	12.216	-0.386	-0.386	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.113	-0.068	11.640	-0.863	-0.863	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.080	0.055	11.296	-0.838	-0.838	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.833	0.914	11.204	12.337	12.337	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.868	0.939	7.297	19.660	19.660	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.016	-0.011	6.747	-1.880	-1.880	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.018	0.015	8.408	-0.744	-0.744	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.798	0.871	5.237	16.343	16.343	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.791	-0.863	2.057	-54.827	-51.209	6.505	-4.056	-6.067	-0.051
67	A	72	LEU	0	0.007	0.005	4.802	-0.749	-0.627	-0.001	-0.005	-0.117	0.000
68	A	73	ARG	1	0.906	0.954	7.351	14.088	14.088	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.016	0.009	2.132	-0.861	-0.323	4.108	-0.871	-3.775	0.005
70	A	75	LEU	0	-0.023	-0.021	2.036	-2.136	-0.725	3.767	-1.154	-4.024	0.001
71	A	76	LYS	1	0.768	0.858	6.618	15.041	15.041	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.046	-0.012	7.611	0.645	0.645	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.066	-0.001	2.719	-2.952	-2.009	4.792	-1.392	-4.343	-0.005
74	A	79	LYS	1	0.933	0.952	6.378	13.417	13.417	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.085	0.037	7.219	0.187	0.187	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.828	-0.909	8.305	-15.000	-15.000	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.038	-0.013	7.763	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.020	-0.013	2.220	-1.422	-1.648	2.124	-0.380	-1.519	-0.002
79	A	84	ILE	0	-0.072	-0.022	2.186	-4.028	-0.616	4.449	-1.791	-6.070	0.010
80	A	85	GLY	0	0.089	0.046	4.774	-0.083	0.131	-0.001	-0.011	-0.202	0.000
81	A	86	LEU	0	-0.081	-0.044	4.842	-1.933	-1.933	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.019	-0.012	6.817	1.555	1.555	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.864	-0.926	7.118	-15.131	-15.131	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.009	6.515	-2.252	-2.252	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.007	0.002	8.264	1.340	1.340	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.012	-0.032	10.355	-0.598	-0.598	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	0.003	13.130	0.347	0.347	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	0.005	16.102	0.590	0.590	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.927	0.952	18.254	10.393	10.393	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.010	0.000	20.665	0.388	0.388	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.074	0.033	19.666	-0.375	-0.375	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.953	-0.984	21.053	-9.558	-9.558	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.906	-0.942	20.541	-10.997	-10.997	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.073	-0.033	13.198	-0.536	-0.536	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.001	-0.037	16.630	-0.209	-0.209	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.947	-0.954	12.524	-16.712	-16.712	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.012	0.001	7.455	0.585	0.585	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.015	0.011	6.690	-1.126	-1.126	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.006	0.000	2.321	-0.554	0.748	1.161	-0.607	-1.856	0.000
100	A	105	VAL	0	0.011	0.006	2.774	-6.038	-3.792	0.448	-1.149	-1.546	-0.014
101	A	106	THR	0	0.061	0.018	2.328	-9.661	-5.989	4.616	-2.364	-5.924	-0.028
102	A	107	HIS	0	0.083	0.026	4.142	-0.341	-0.052	-0.001	-0.012	-0.276	0.000
103	A	108	LEU	0	-0.063	-0.023	2.518	-2.788	-1.274	0.359	-0.404	-1.469	0.002
104	A	109	MET	0	-0.004	0.012	2.486	-4.852	-1.218	3.047	-1.780	-4.901	0.012
105	A	110	GLY	0	0.017	0.008	3.217	-6.196	-4.732	0.057	-0.624	-0.898	-0.006
106	A	111	ALA	0	-0.013	-0.010	5.253	-5.482	-5.482	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.828	-0.866	5.000	-40.549	-40.373	-0.001	-0.005	-0.171	0.000
108	A	113	LEU	0	0.055	0.027	7.080	2.838	2.838	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.005	0.005	9.899	-2.451	-2.451	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.092	0.039	8.371	2.008	2.008	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.017	0.022	11.215	0.873	0.873	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.031	0.000	14.177	1.306	1.306	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.805	0.902	9.817	26.411	26.411	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.079	-0.040	15.191	0.872	0.872	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.092	-0.082	18.146	1.159	1.159	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.968	0.983	18.574	11.517	11.517	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.036	16.910	-0.201	-0.201	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.006	0.012	21.131	0.497	0.497	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.779	-0.877	22.867	-11.502	-11.502	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.813	-0.911	22.537	-10.981	-10.981	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.015	-0.015	18.910	0.122	0.122	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.052	-0.022	18.545	-0.661	-0.661	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.019	-0.017	17.690	-0.299	-0.299	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.042	16.850	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.006	-0.001	14.050	-0.526	-0.526	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.028	12.786	-0.414	-0.414	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.029	13.048	-0.188	-0.188	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.026	0.002	10.971	-0.317	-0.317	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.021	-0.006	8.153	-0.243	-0.243	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.029	-0.028	8.476	0.252	0.252	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.855	0.928	10.794	13.449	13.449	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.009	6.500	0.113	0.113	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.060	-0.043	5.504	0.364	0.364	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.896	0.952	7.585	11.045	11.045	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.072	0.055	5.993	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.010	0.002	2.672	-2.747	-0.601	0.843	-0.867	-2.122	0.008
137	A	142	HIS	0	-0.077	-0.053	6.134	0.389	0.389	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.050	-0.019	8.517	0.373	0.373	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.017	0.013	8.033	0.352	0.352	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.965	-0.980	9.282	-11.259	-11.259	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.049	-0.004	2.801	-1.115	-0.547	0.292	-0.126	-0.733	-0.001
142	A	147	ILE	0	-0.059	-0.054	5.113	0.420	0.523	-0.001	-0.011	-0.091	0.000
143	A	148	HIS	0	-0.005	0.002	2.515	-5.609	-1.873	2.521	-1.896	-4.360	0.008
144	A	149	ARG	1	0.894	0.937	3.435	13.710	13.782	0.011	0.181	-0.264	0.000
145	A	150	ASP	-1	-0.837	-0.917	5.805	-23.248	-23.248	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.048	0.032	5.752	-1.932	-1.932	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.821	0.876	8.053	29.846	29.846	0.000	0.000	0.000	0.000
148	A	153	PRO	0	-0.001	-0.003	9.696	-1.183	-1.183	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.022	-0.016	4.925	0.768	0.768	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.046	-0.018	5.129	-9.349	-9.149	-0.001	-0.004	-0.195	0.000
151	A	156	LEU	0	-0.026	-0.008	5.916	3.024	3.024	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.008	0.005	6.324	-2.265	-2.265	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.014	-0.012	8.240	2.668	2.668	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.054	-0.018	9.851	-1.180	-1.180	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.930	-0.987	10.917	-17.816	-17.816	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.920	-0.938	14.137	-14.957	-14.957	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.114	-0.065	14.798	0.656	0.656	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.862	-0.911	13.311	-15.961	-15.961	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.032	-0.019	8.024	-1.451	-1.451	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.871	0.933	6.452	20.626	20.626	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.004	-0.002	2.491	-2.774	-1.675	0.681	-0.339	-1.441	0.000
162	A	167	LEU	0	-0.027	-0.025	2.259	-5.944	-2.873	5.347	-2.749	-5.669	0.007
163	A	168	ASP	-1	-0.871	-0.928	2.005	-36.938	-35.303	9.059	-2.916	-7.778	0.024
164	A	169	PHE	0	-0.014	-0.015	2.395	-16.573	-9.497	10.789	-4.468	-13.397	-0.025
165	A	170	GLY	0	-0.031	-0.034	4.698	-3.865	-3.531	-0.001	-0.018	-0.316	0.000
166	A	171	LEU	0	-0.027	0.008	6.922	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.045	0.034	7.344	-2.619	-2.619	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.829	0.884	9.992	19.254	19.254	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.044	0.002	13.865	1.116	1.116	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.069	-0.072	14.629	1.147	1.147	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.748	-0.839	10.923	-20.647	-20.647	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.717	-0.798	5.783	-34.600	-34.600	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.850	-0.907	5.928	-37.440	-37.440	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.097	-0.041	2.469	-7.602	-5.351	0.954	-0.673	-2.532	-0.005
175	A	180	THR	0	-0.005	-0.026	2.518	-17.373	-15.395	1.529	-1.253	-2.254	-0.016
176	A	181	GLY	0	-0.026	-0.001	4.556	5.282	5.328	0.000	-0.010	-0.036	0.000
177	A	182	TYR	0	-0.074	-0.098	6.890	1.907	1.907	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.005	0.005	8.680	2.809	2.809	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.016	0.000	10.412	-1.166	-1.166	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.018	-0.018	11.062	0.314	0.314	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.796	0.864	13.581	16.761	16.761	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.040	-0.017	13.984	0.528	0.528	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.015	-0.030	12.762	0.131	0.131	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.881	0.957	9.712	17.202	17.202	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.030	0.025	13.495	0.483	0.483	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.002	15.358	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.803	-0.879	15.718	-11.451	-11.451	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.011	0.001	11.390	0.131	0.131	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.090	-0.024	15.630	-0.492	-0.492	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.042	-0.035	17.527	0.091	0.091	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.058	-0.015	18.455	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.020	0.005	19.929	0.399	0.399	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.033	-0.022	20.285	0.375	0.375	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.038	-0.020	18.721	-0.349	-0.349	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.030	0.009	11.018	-0.204	-0.204	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.066	0.052	13.249	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.079	0.021	9.302	-0.188	-0.188	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.025	-0.019	10.020	-0.470	-0.470	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.025	9.315	-0.103	-0.103	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.716	-0.852	6.058	-15.163	-15.163	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.003	-0.005	9.467	-0.452	-0.452	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.008	12.724	0.296	0.296	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.025	-0.028	10.698	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.010	0.010	10.699	-0.518	-0.518	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.042	0.018	13.027	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.082	-0.041	15.791	0.248	0.248	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.001	0.007	11.281	-0.225	-0.225	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.033	0.025	15.697	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.010	0.003	17.633	0.260	0.260	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.814	-0.880	14.824	-18.586	-18.586	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.033	-0.021	15.142	-0.105	-0.105	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.012	0.013	18.977	0.427	0.427	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.076	-0.044	21.823	0.389	0.389	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.042	-0.024	19.129	0.346	0.346	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.904	0.950	19.242	11.816	11.816	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.041	0.033	16.250	0.109	0.109	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.003	0.006	18.548	0.603	0.603	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.014	20.012	0.677	0.677	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.029	0.018	19.207	-0.411	-0.411	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.037	0.018	20.174	0.365	0.365	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.041	-0.035	19.986	-0.760	-0.760	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.854	-0.919	21.221	-12.111	-12.111	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.073	0.011	18.446	-0.074	-0.074	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	0.003	22.774	0.226	0.226	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.858	-0.926	24.442	-11.580	-11.580	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.024	0.004	19.828	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.016	0.011	23.284	0.143	0.143	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.934	0.973	24.609	10.391	10.391	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.050	-0.032	23.690	0.388	0.388	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.028	0.022	20.389	0.146	0.146	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.015	24.533	0.262	0.262	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.882	0.950	27.498	10.309	10.309	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.024	0.030	24.304	0.211	0.211	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.009	-0.019	23.362	0.228	0.228	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.005	0.011	26.840	0.248	0.248	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.017	-0.015	28.182	-0.214	-0.214	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.012	-0.009	26.640	0.136	0.136	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.039	29.150	0.168	0.168	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.015	-0.012	31.353	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.903	-0.960	30.922	-7.064	-7.064	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.014	0.009	24.066	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.018	-0.002	27.682	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.871	0.944	30.033	6.954	6.954	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.761	0.855	24.354	8.540	8.540	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	0.004	24.764	-0.217	-0.217	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.015	0.010	24.570	0.314	0.314	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.013	0.005	25.548	0.259	0.259	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.896	-0.963	27.380	-7.321	-7.321	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.014	-0.003	28.856	0.087	0.087	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.014	0.001	26.225	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.934	0.968	28.281	7.736	7.736	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.035	0.015	30.736	0.134	0.134	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.006	0.006	28.216	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.033	0.015	26.849	0.054	0.054	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.030	-0.027	31.076	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.103	-0.043	34.225	0.151	0.151	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.018	0.001	30.107	0.031	0.031	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.012	34.843	0.205	0.205	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.037	-0.021	34.582	-0.252	-0.252	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.009	0.005	31.842	0.121	0.121	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.004	0.016	32.826	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.835	0.896	27.585	8.741	8.741	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.024	-0.002	30.287	0.167	0.167	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.004	-0.005	30.571	-0.238	-0.238	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.085	0.029	23.640	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.034	0.025	29.111	-0.232	-0.232	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.053	-0.027	31.350	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.011	27.976	0.026	0.026	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.041	-0.020	23.987	-0.285	-0.285	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.002	-0.009	28.790	0.100	0.100	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.017	-0.014	30.879	-0.213	-0.213	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.012	0.025	26.481	-0.138	-0.138	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.021	0.004	26.147	0.621	0.621	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.000	27.150	-0.177	-0.177	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	0.009	25.582	0.026	0.026	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.031	23.007	-0.120	-0.120	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.014	23.326	-0.188	-0.188	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.820	-0.894	25.308	-9.057	-9.057	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.014	0.009	18.156	0.007	0.007	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.002	-0.014	19.836	-0.148	-0.148	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.816	-0.897	21.813	-9.208	-9.208	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.836	0.921	21.663	9.141	9.141	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.011	15.473	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.059	-0.022	18.266	-0.192	-0.192	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.017	0.024	20.274	0.325	0.325	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.004	-0.026	20.188	-0.263	-0.263	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.794	-0.882	20.847	-8.937	-8.937	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.040	0.013	17.082	0.068	0.068	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.817	-0.887	18.170	-9.035	-9.035	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.821	0.902	20.767	8.506	8.506	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.757	0.875	14.785	11.393	11.393	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.023	17.125	0.089	0.089	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.036	-0.003	14.803	-0.386	-0.386	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.021	11.268	0.069	0.069	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.007	13.404	0.019	0.019	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.002	-0.003	15.831	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.010	15.762	0.191	0.191	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	0.003	13.379	0.022	0.022	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	0.028	17.344	0.098	0.098	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.054	20.442	0.205	0.205	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.043	0.008	22.327	-0.123	-0.123	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.106	-0.078	19.679	-0.124	-0.124	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.002	-0.010	17.052	-0.282	-0.282	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.002	21.144	-0.042	-0.042	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.080	-0.028	23.186	0.430	0.430	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.029	-0.033	18.505	-0.109	-0.109	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.076	-0.036	18.734	0.198	0.198	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.817	-0.906	19.210	-9.419	-9.419	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.089	-0.040	19.296	-0.232	-0.232	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.956	-0.971	20.180	-8.871	-8.871	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.913	-0.951	17.103	-11.710	-11.710	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.872	14.487	-11.444	-11.444	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.015	12.490	0.295	0.295	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.041	-0.036	12.178	-0.314	-0.314	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.023	-0.019	9.080	-0.096	-0.096	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.939	11.172	-10.915	-10.915	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.019	11.587	-0.405	-0.405	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.014	0.009	7.821	-0.343	-0.343	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.827	-0.871	11.194	-10.785	-10.785	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.037	0.001	8.824	-0.822	-0.822	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.058	12.355	0.043	0.043	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.019	-0.022	9.007	0.351	0.351	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.715	-0.842	9.476	-14.707	-14.707	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.081	-0.006	13.766	0.109	0.109	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.916	0.965	16.690	10.840	10.840	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.962	17.452	-10.510	-10.510	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.009	0.004	17.590	0.296	0.296	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.033	0.010	19.486	-0.334	-0.334	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.042	-0.023	18.271	-0.316	-0.316	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.865	-0.943	18.627	-11.201	-11.201	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.893	-0.941	20.384	-9.957	-9.957	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.017	-0.014	14.212	-0.411	-0.411	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.890	0.973	15.698	11.462	11.462	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.028	0.004	16.824	-0.170	-0.170	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.000	0.017	16.080	-0.074	-0.074	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.033	-0.029	11.292	-0.652	-0.652	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.003	-0.016	13.706	-0.361	-0.361	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.863	-0.928	16.057	-11.239	-11.239	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.923	-0.951	12.284	-13.643	-13.643	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.037	-0.012	11.107	-0.519	-0.519	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.019	13.218	0.087	0.087	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.019	-0.014	16.307	0.057	0.057	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.034	-0.005	10.590	0.011	0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.003	-0.007	14.123	0.459	0.459	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.102	-0.059	13.105	-0.322	-0.322	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.923	-0.934	11.827	-13.162	-13.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1353:AA0)