FMO DATABASE

FMODB ID: PJ99X

Calculation Name: 4AA0-A-Xray12

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: 2017-08-22

Reference:

DOI:

Apendix: None

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
LigandResidueName	AA0
LigandFragmentNumber	347
LigandCharge	AA0=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5750574.368345
FMO2-HF: Nuclear repulsion	5609856.542997
FMO2-HF: Total energy	-140717.825348
FMO2-MP2: Total energy	-141128.823352

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.
-383.791	-331.481	124.248	-53.955	-122.607	0.172

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.
-383.791	-331.481	124.248	-53.955	-122.607	-0.172

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 : 0.831 / q_NPA : 0.926

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	0.862	0.907	16.192	12.065	12.065	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.058	19.155	0.143	0.143	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.023	13.604	-0.456	-0.456	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.021	-0.005	14.404	0.658	0.658	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.975	0.980	16.275	12.155	12.155	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.025	0.010	14.879	0.357	0.357	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.940	-0.967	16.613	-15.171	-15.171	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.002	-0.003	11.262	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.014	0.000	9.674	0.734	0.734	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.926	0.966	13.313	16.967	16.967	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.011	-0.001	12.119	0.408	0.408	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.026	0.013	15.528	-0.135	-0.135	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.010	0.000	6.796	-0.264	-0.264	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.952	-0.986	13.173	-12.527	-12.527	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.003	-0.001	10.026	-0.456	-0.456	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.015	-0.008	11.588	0.777	0.777	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.870	-0.955	13.982	-12.427	-12.427	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.808	0.906	12.151	16.048	16.048	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.059	-0.044	9.749	-0.362	-0.362	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.021	0.003	12.511	0.318	0.318	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.000	-0.020	13.314	-0.468	-0.468	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.023	0.019	9.894	-1.115	-1.115	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.041	-0.018	9.491	1.359	1.359	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.032	-0.030	7.837	-2.452	-2.452	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.001	-0.002	2.857	0.065	1.844	0.255	-0.403	-1.632	0.002
26	A	31	GLY	0	0.052	0.055	2.710	-17.021	-14.288	0.698	-1.430	-2.001	-0.016
27	A	32	SER	0	-0.076	-0.083	3.287	10.187	11.132	0.166	-0.181	-0.930	-0.002
28	A	33	GLY	0	-0.035	-0.040	2.302	-18.067	-14.962	2.821	-2.099	-3.828	-0.022
29	A	34	ALA	0	0.029	0.014	3.448	-1.719	-0.939	0.024	-0.100	-0.704	0.001
30	A	35	TYR	0	-0.007	-0.015	5.170	1.184	1.184	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.040	0.018	7.333	1.946	1.946	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.018	0.015	5.566	-2.571	-2.571	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.029	-0.001	2.468	-1.405	2.455	3.201	-1.506	-5.555	0.014
34	A	39	CYS	0	-0.055	0.003	5.211	-2.438	-2.176	-0.001	-0.013	-0.248	0.000
35	A	40	ALA	0	0.034	0.024	5.822	0.198	0.198	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	-0.007	7.113	1.534	1.534	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.008	0.010	9.776	-0.473	-0.473	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.742	-0.852	10.630	-15.997	-15.997	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.019	-0.031	12.506	0.687	0.687	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.923	0.978	14.962	14.153	14.153	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.018	-0.019	13.043	0.294	0.294	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.006	15.422	0.344	0.344	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.011	11.637	-0.273	-0.273	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.951	0.967	7.906	24.258	24.258	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.013	-0.009	6.173	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	0.005	2.484	-2.557	-0.617	1.885	-0.997	-2.828	0.006
47	A	52	VAL	0	0.010	0.004	3.217	-2.396	-0.971	0.229	-0.554	-1.101	-0.005
48	A	53	LYS	1	0.795	0.873	2.654	22.249	27.417	3.255	-2.269	-6.154	0.022
49	A	54	LYS	1	0.902	0.977	3.882	18.670	18.864	0.005	0.014	-0.213	0.000
50	A	55	LEU	0	0.002	-0.007	5.438	-0.538	-0.538	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.016	-0.026	8.576	0.692	0.692	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.909	0.956	12.073	15.991	15.991	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.074	0.060	11.092	0.306	0.306	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.013	12.832	0.185	0.185	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.034	-0.008	16.201	0.735	0.735	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.019	-0.003	16.407	0.506	0.506	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.103	0.038	16.153	-0.512	-0.512	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.014	0.017	12.257	-0.361	-0.361	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.120	-0.072	11.673	-0.753	-0.753	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.079	0.050	11.323	-0.774	-0.774	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.847	0.927	11.222	11.891	11.891	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.869	0.939	7.327	18.683	18.683	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.021	-0.011	6.769	-1.782	-1.782	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.017	8.424	-0.756	-0.756	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.801	0.875	5.238	15.504	15.504	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.802	-0.877	2.011	-53.587	-50.081	7.010	-4.348	-6.168	-0.055
67	A	72	LEU	0	0.010	0.007	4.809	-0.798	-0.680	-0.001	-0.005	-0.112	0.000
68	A	73	ARG	1	0.907	0.956	7.369	13.666	13.666	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.016	0.008	2.125	-0.853	-0.317	4.076	-0.857	-3.755	0.004
70	A	75	LEU	0	-0.027	-0.024	2.081	-2.371	-0.785	3.450	-1.081	-3.955	0.000
71	A	76	LYS	1	0.791	0.881	6.621	14.615	14.615	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.048	-0.011	7.616	0.574	0.574	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.070	-0.008	2.718	-3.163	-2.207	4.831	-1.414	-4.374	-0.006
74	A	79	LYS	1	0.934	0.956	6.378	13.158	13.158	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.086	0.038	7.228	0.183	0.183	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.826	-0.909	8.304	-14.642	-14.642	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.032	-0.010	7.764	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.015	2.219	-1.360	-1.584	2.123	-0.379	-1.520	-0.002
79	A	84	ILE	0	-0.072	-0.023	2.199	-3.919	-0.490	4.268	-1.712	-5.985	0.010
80	A	85	GLY	0	0.092	0.044	4.771	-0.204	0.015	-0.001	-0.011	-0.207	0.000
81	A	86	LEU	0	-0.092	-0.046	4.864	-1.891	-1.891	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.015	-0.009	6.780	1.474	1.474	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.860	-0.923	7.140	-15.096	-15.096	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.002	6.533	-2.214	-2.214	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	0.004	8.284	1.308	1.308	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.008	-0.032	10.375	-0.563	-0.563	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	0.004	13.150	0.335	0.335	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.040	0.009	16.105	0.576	0.576	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.922	0.948	18.274	10.352	10.352	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.010	0.003	20.747	0.343	0.343	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.031	19.715	-0.375	-0.375	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.959	-0.987	21.069	-9.444	-9.444	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.897	-0.940	20.561	-10.930	-10.930	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.069	-0.031	13.214	-0.533	-0.533	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.003	-0.037	16.645	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.948	-0.954	12.528	-16.468	-16.468	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.012	-0.001	7.479	0.543	0.543	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.015	0.011	6.695	-1.077	-1.077	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.003	-0.001	2.350	-0.697	0.644	1.039	-0.576	-1.804	0.000
100	A	105	VAL	0	0.015	0.009	2.770	-6.290	-3.994	0.440	-1.186	-1.550	-0.015
101	A	106	THR	0	0.060	0.017	2.343	-9.762	-5.980	4.514	-2.389	-5.906	-0.030
102	A	107	HIS	0	0.085	0.028	4.146	-0.446	-0.152	-0.001	-0.011	-0.283	0.000
103	A	108	LEU	0	-0.056	-0.022	2.531	-2.333	-0.874	0.335	-0.368	-1.426	0.001
104	A	109	MET	0	-0.023	-0.001	2.488	-4.891	-1.304	2.912	-1.677	-4.822	0.010
105	A	110	GLY	0	0.029	0.014	3.234	-7.004	-5.524	0.051	-0.637	-0.893	-0.006
106	A	111	ALA	0	0.026	0.014	5.262	-5.652	-5.652	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.797	-0.888	5.629	-32.668	-32.668	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.001	0.002	7.318	1.967	1.967	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.030	-0.005	10.011	2.100	2.100	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.035	-0.025	8.068	3.316	3.316	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.014	0.010	7.318	1.115	1.115	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.000	0.006	10.955	1.516	1.516	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.859	0.919	12.068	22.687	22.687	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.094	-0.053	14.861	0.872	0.872	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.044	-0.007	16.493	1.132	1.132	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.844	0.918	18.983	11.893	11.893	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.027	0.022	16.904	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.003	0.009	20.915	0.574	0.574	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.780	-0.889	22.868	-11.373	-11.373	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.821	-0.918	22.538	-10.910	-10.910	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.007	-0.016	18.970	0.193	0.193	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.043	-0.018	18.546	-0.604	-0.604	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.025	-0.020	17.691	-0.221	-0.221	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.041	16.852	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.005	0.004	14.049	-0.447	-0.447	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.028	-0.029	12.788	-0.333	-0.333	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.029	-0.026	13.049	-0.145	-0.145	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	0.004	10.985	-0.301	-0.301	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.024	-0.006	8.155	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.032	-0.031	8.478	0.284	0.284	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.863	0.933	10.795	13.163	13.163	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.022	0.010	6.482	0.094	0.094	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.070	-0.047	5.517	0.359	0.359	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.903	0.959	7.585	10.774	10.774	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.071	0.054	6.008	-0.059	-0.059	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.013	-0.001	2.677	-2.677	-0.571	0.833	-0.840	-2.099	0.008
137	A	142	HIS	0	-0.079	-0.056	6.136	0.321	0.321	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.040	-0.016	8.517	0.345	0.345	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	0.014	8.028	0.327	0.327	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.963	-0.980	9.283	-10.914	-10.914	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.047	-0.002	2.822	-1.112	-0.544	0.282	-0.127	-0.722	-0.001
142	A	147	ILE	0	-0.055	-0.052	5.113	0.414	0.518	-0.001	-0.011	-0.092	0.000
143	A	148	HIS	0	-0.011	0.000	2.483	-6.430	-2.596	2.611	-1.990	-4.455	0.009
144	A	149	ARG	1	0.895	0.941	3.436	13.192	13.259	0.011	0.180	-0.257	0.000
145	A	150	ASP	-1	-0.872	-0.928	5.814	-21.690	-21.690	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.059	0.036	5.747	-1.722	-1.722	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.892	0.948	8.049	27.318	27.318	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.013	0.003	9.703	-0.952	-0.952	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.034	-0.011	5.022	1.072	1.072	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.015	-0.012	5.250	-7.026	-7.026	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.020	-0.005	5.937	2.876	2.876	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.003	-0.001	6.351	-2.342	-2.342	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.004	-0.008	8.246	2.604	2.604	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.046	-0.013	9.873	-1.400	-1.400	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.924	-0.984	10.933	-18.310	-18.310	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.922	-0.938	14.155	-15.057	-15.057	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.108	-0.061	14.781	0.708	0.708	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.869	-0.915	13.342	-15.786	-15.786	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.031	-0.020	8.030	-1.453	-1.453	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.879	0.937	6.454	20.063	20.063	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.007	0.000	2.496	-2.542	-1.447	0.664	-0.331	-1.428	0.000
162	A	167	LEU	0	-0.034	-0.025	2.270	-6.611	-3.291	5.017	-2.693	-5.644	0.009
163	A	168	ASP	-1	-0.900	-0.952	2.011	-34.656	-32.721	8.903	-3.004	-7.833	0.028
164	A	169	PHE	0	0.119	0.036	2.235	-8.873	-5.258	4.589	-2.327	-5.877	-0.033
165	A	170	GLY	0	0.032	-0.006	5.239	-2.247	-2.247	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.009	-0.001	7.078	-2.364	-2.364	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.018	-0.012	8.452	-0.114	-0.114	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.802	0.991	1.787	48.652	32.546	36.152	-6.859	-13.188	0.030
169	A	174	HIS	0	-0.054	-0.031	5.091	-4.153	-4.070	-0.001	-0.001	-0.082	0.000
170	A	175	THR	0	-0.015	-0.019	7.548	2.667	2.667	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.789	-0.865	2.601	-86.614	-82.282	1.816	-2.837	-3.312	-0.037
172	A	177	ASP	-1	-0.862	-0.935	4.581	-50.856	-50.705	-0.001	-0.016	-0.135	0.000
173	A	178	GLU	-1	-0.857	-0.940	2.029	-88.272	-89.183	13.504	-5.702	-6.891	-0.072
174	A	179	MET	0	-0.108	-0.037	2.511	-7.287	-5.790	2.285	-1.196	-2.586	-0.024
175	A	180	THR	0	-0.061	-0.011	4.389	7.846	7.910	0.000	-0.012	-0.052	0.000
176	A	181	GLY	0	-0.002	0.004	7.330	2.604	2.604	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.059	-0.050	5.730	1.562	1.562	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.044	0.023	8.742	1.675	1.675	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.009	0.008	10.565	-0.870	-0.870	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.025	-0.015	11.074	0.459	0.459	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.817	0.885	13.596	16.131	16.131	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.038	-0.017	14.024	0.332	0.332	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.004	-0.024	12.781	0.063	0.063	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.883	0.957	9.760	16.273	16.273	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.032	13.502	0.403	0.403	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.000	15.359	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.802	-0.881	15.718	-11.081	-11.081	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.009	0.003	11.412	0.107	0.107	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.088	-0.025	15.630	-0.470	-0.470	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.051	-0.039	17.536	0.062	0.062	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.047	-0.013	18.455	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.022	0.005	19.929	0.365	0.365	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.030	-0.019	20.322	0.345	0.345	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.038	-0.018	18.695	-0.315	-0.315	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.021	-0.002	11.025	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.065	0.052	13.254	-0.073	-0.073	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.020	9.314	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.024	-0.020	10.021	-0.423	-0.423	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.038	-0.021	9.332	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.722	-0.858	6.058	-14.308	-14.308	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.002	-0.003	9.468	-0.445	-0.445	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.005	0.011	12.725	0.255	0.255	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.032	-0.034	10.720	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.010	0.009	10.704	-0.527	-0.527	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.022	13.027	-0.102	-0.102	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.091	-0.045	15.790	0.192	0.192	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.007	0.001	11.291	-0.274	-0.274	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.041	0.031	15.699	-0.167	-0.167	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.010	0.004	17.635	0.216	0.216	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.794	-0.869	14.815	-18.404	-18.404	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	-0.003	15.304	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.015	0.020	19.053	0.397	0.397	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.063	-0.048	21.937	0.347	0.347	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.055	0.043	18.981	0.404	0.404	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.862	0.926	19.168	11.710	11.710	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.037	0.029	16.181	0.054	0.054	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.003	0.006	18.573	0.562	0.562	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.007	20.020	0.613	0.613	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.024	0.012	19.232	-0.403	-0.403	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.044	0.022	20.215	0.324	0.324	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.043	-0.035	20.076	-0.757	-0.757	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.835	-0.914	21.309	-11.910	-11.910	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.037	-0.008	19.251	-0.456	-0.456	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.008	0.009	22.794	0.200	0.200	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.853	-0.923	24.547	-11.425	-11.425	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.017	-0.003	19.857	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.019	0.014	23.298	0.120	0.120	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.937	0.974	24.623	10.230	10.230	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.051	-0.033	23.720	0.355	0.355	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.027	0.022	20.431	0.134	0.134	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.014	24.534	0.241	0.241	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.887	0.954	27.499	10.161	10.161	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.022	0.030	24.324	0.189	0.189	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.020	23.377	0.225	0.225	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.014	26.841	0.241	0.241	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.029	-0.020	28.182	-0.236	-0.236	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.001	-0.005	26.652	0.122	0.122	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.059	0.042	29.150	0.158	0.158	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.008	-0.013	31.354	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.907	-0.965	30.938	-6.938	-6.938	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.011	0.010	24.080	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.005	27.683	-0.104	-0.104	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.874	0.947	30.033	6.821	6.821	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.774	0.871	24.417	8.330	8.330	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.049	0.003	24.778	-0.205	-0.205	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.015	0.009	24.581	0.287	0.287	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.016	0.006	25.556	0.245	0.245	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.893	-0.962	27.380	-7.181	-7.181	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.016	-0.003	28.864	0.080	0.080	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.015	0.001	26.241	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.939	0.972	28.281	7.568	7.568	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.033	0.015	30.736	0.131	0.131	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.006	0.005	28.227	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.031	0.013	26.854	0.044	0.044	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.031	-0.029	31.076	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.093	-0.036	34.208	0.141	0.141	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.017	0.005	30.131	0.025	0.025	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.028	-0.018	34.844	0.234	0.234	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.037	-0.026	34.583	-0.244	-0.244	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.013	0.007	31.847	0.115	0.115	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.006	0.016	32.827	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.848	0.913	27.586	8.581	8.581	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.031	-0.005	30.295	0.154	0.154	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.002	30.573	-0.214	-0.214	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.079	0.025	23.647	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.034	0.025	29.111	-0.237	-0.237	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.056	-0.027	31.350	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.048	-0.012	28.018	0.019	0.019	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.042	-0.021	23.988	-0.289	-0.289	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.001	-0.008	28.792	0.096	0.096	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.012	-0.013	30.823	-0.216	-0.216	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.011	0.028	26.491	-0.151	-0.151	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	0.009	26.162	0.616	0.616	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	-0.004	27.152	-0.168	-0.168	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.013	0.010	25.603	0.038	0.038	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.053	0.031	22.998	-0.110	-0.110	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.019	23.327	-0.169	-0.169	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.819	-0.895	25.308	-8.897	-8.897	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.015	0.011	18.169	0.022	0.022	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.003	-0.016	19.855	-0.139	-0.139	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.832	-0.911	21.813	-9.045	-9.045	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.842	0.926	21.673	8.976	8.976	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.008	0.010	15.553	-0.131	-0.131	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.054	-0.022	18.267	-0.164	-0.164	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.021	0.026	20.252	0.304	0.304	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.000	-0.028	20.189	-0.244	-0.244	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.800	-0.890	20.848	-8.712	-8.712	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.036	0.011	17.083	0.061	0.061	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.816	-0.888	18.171	-8.799	-8.799	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.827	0.905	20.768	8.306	8.306	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.758	0.880	14.829	11.014	11.014	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.025	17.132	0.088	0.088	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.006	14.802	-0.360	-0.360	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.021	11.284	0.053	0.053	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.018	0.006	13.404	0.003	0.003	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.004	15.831	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.011	15.774	0.170	0.170	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.006	0.004	13.387	0.005	0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	0.029	17.346	0.079	0.079	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.105	-0.055	20.439	0.190	0.190	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.038	0.004	22.329	-0.124	-0.124	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.102	-0.072	19.691	-0.122	-0.122	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.002	-0.010	17.055	-0.265	-0.265	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.017	-0.002	21.146	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.076	-0.027	23.191	0.400	0.400	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.026	-0.030	18.524	-0.108	-0.108	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.083	-0.044	18.769	0.188	0.188	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.807	-0.905	19.235	-9.313	-9.313	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.099	-0.045	19.297	-0.222	-0.222	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.960	-0.971	20.181	-8.733	-8.733	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.909	-0.950	17.103	-11.522	-11.522	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.791	-0.866	14.490	-11.204	-11.204	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.014	12.495	0.296	0.296	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.043	-0.038	12.186	-0.284	-0.284	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.024	-0.017	9.082	-0.115	-0.115	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.894	-0.937	11.172	-10.668	-10.668	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.022	11.588	-0.391	-0.391	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.012	0.008	7.825	-0.355	-0.355	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.821	-0.872	11.195	-10.478	-10.478	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.029	-0.003	8.825	-0.798	-0.798	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.036	-0.053	12.355	0.053	0.053	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.020	-0.023	9.007	0.316	0.316	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.725	-0.850	9.472	-14.070	-14.070	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.074	-0.008	13.764	0.098	0.098	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.915	0.964	16.715	10.528	10.528	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.928	-0.962	17.460	-10.218	-10.218	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.010	0.005	17.589	0.273	0.273	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.036	0.012	19.503	-0.318	-0.318	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.038	-0.022	18.303	-0.303	-0.303	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.866	-0.944	18.647	-10.981	-10.981	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.891	-0.941	20.399	-9.730	-9.730	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.014	14.202	-0.403	-0.403	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.889	0.971	15.713	11.280	11.280	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.027	0.002	16.847	-0.169	-0.169	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.005	0.020	16.107	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.034	-0.029	11.338	-0.617	-0.617	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.004	-0.014	13.727	-0.231	-0.231	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.857	-0.925	16.079	-11.036	-11.036	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.929	-0.962	12.313	-13.312	-13.312	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.047	-0.019	11.135	-0.531	-0.531	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.038	-0.017	13.235	0.040	0.040	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.029	-0.018	16.323	0.079	0.079	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.005	10.603	0.006	0.006	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.001	-0.008	14.138	0.446	0.446	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.104	-0.057	13.119	-0.309	-0.309	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.924	-0.935	11.845	-13.037	-13.037	0.000	0.000	0.000	0.000

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