FMO DATABASE

FMODB ID: XV31P

Calculation Name: 3FLY-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8h)-one

ligand 3-letter code: FLY

PDB ID: 3FLY

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	-5755304.723218
FMO2-HF: Nuclear repulsion	5615128.477651
FMO2-HF: Total energy	-140176.245568
FMO2-MP2: Total energy	-140585.232152

3D Structure

Snapshot

Ligand structure

FLY

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.
-94.588	-63.601	58.946	-27.816	-62.121	-0.008

Interactive mode: IFIE and PIEDA for fragment #347(A:361:FLY)

Summations of interaction energy for fragment #347(A:361:FLY)

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.
-94.588	-63.601	58.946	-27.816	-62.121	0.008

Interaction energy analysis for fragmet #347(A:361:FLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.003

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	0.852	0.902	15.231	-0.169	-0.169	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.057	18.412	0.043	0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.019	13.112	-0.038	-0.038	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.039	-0.030	14.358	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.934	0.967	16.016	-0.474	-0.474	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.059	0.022	14.876	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.962	-0.963	15.694	0.766	0.766	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.018	-0.003	11.309	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.010	0.008	9.888	-0.386	-0.386	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.916	0.965	13.927	-0.591	-0.591	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	-0.009	13.607	0.039	0.039	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.022	0.004	15.330	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.020	-0.022	6.651	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.909	-0.964	13.205	0.392	0.392	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.008	9.909	0.078	0.078	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.010	11.156	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.953	13.650	0.023	0.023	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.778	0.891	11.957	0.253	0.253	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.021	8.969	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.011	12.249	0.107	0.107	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.021	13.228	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.004	0.012	10.162	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.015	-0.013	9.917	0.076	0.076	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.006	-0.006	9.003	0.072	0.072	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.001	0.001	4.210	-0.775	-0.449	0.000	-0.020	-0.305	0.000
26	A	31	GLY	0	0.007	0.019	5.391	-0.860	-0.860	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.052	-0.038	5.429	1.056	1.056	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.101	0.055	2.752	-2.074	0.804	1.205	-1.614	-2.469	0.005
29	A	34	ALA	0	0.024	0.016	3.324	-7.166	-7.490	0.035	0.932	-0.644	0.004
30	A	35	TYR	0	0.034	-0.004	5.606	-0.545	-0.468	-0.001	-0.002	-0.075	0.000
31	A	36	GLY	0	0.037	0.017	7.102	-1.249	-1.249	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.033	0.001	6.275	1.553	1.553	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.056	0.021	2.669	-4.154	-0.183	1.244	-1.621	-3.594	0.015
34	A	39	CYS	0	-0.054	-0.007	4.843	-2.041	-1.841	-0.001	-0.012	-0.188	0.000
35	A	40	ALA	0	0.029	0.029	5.992	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.000	0.000	8.024	0.180	0.180	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.010	-0.005	9.625	-0.267	-0.267	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.703	-0.811	10.188	-0.327	-0.327	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.035	-0.049	12.151	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.877	0.937	14.416	0.148	0.148	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.009	-0.012	12.091	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.010	0.007	14.845	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.003	0.013	9.383	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.950	0.973	7.976	1.870	1.870	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.003	5.787	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.002	-0.005	2.630	-1.891	0.256	1.208	-1.210	-2.144	0.008
47	A	52	VAL	0	-0.007	-0.013	2.830	-4.993	-2.970	0.358	-0.926	-1.455	-0.009
48	A	53	LYS	1	0.822	0.899	2.364	-16.648	-12.003	3.374	-2.412	-5.607	0.023
49	A	54	LYS	1	0.866	0.961	4.106	-3.165	-2.894	0.004	-0.061	-0.214	0.000
50	A	55	LEU	0	0.001	0.001	7.229	0.542	0.542	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.037	-0.015	9.445	-0.502	-0.502	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.928	0.943	12.469	-1.527	-1.527	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.066	0.050	12.360	0.002	0.002	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.064	0.011	13.865	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.038	-0.013	17.698	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.000	-0.009	19.528	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.095	0.044	19.500	0.078	0.078	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.020	17.241	0.027	0.027	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.018	-0.016	15.545	0.075	0.075	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.050	0.029	14.703	0.142	0.142	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.857	0.940	15.106	-0.689	-0.689	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.851	0.939	11.371	-2.729	-2.729	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.037	-0.018	10.566	0.286	0.286	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.029	0.019	10.151	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.808	0.882	11.034	-1.235	-1.235	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.827	-0.912	4.586	5.075	5.295	0.000	-0.012	-0.208	0.000
67	A	72	LEU	0	-0.016	-0.001	6.532	-0.446	-0.446	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.875	0.930	8.018	-0.608	-0.608	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.032	-0.010	7.797	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.013	-0.015	2.351	-1.967	-1.008	1.742	-0.596	-2.105	-0.001
71	A	76	LYS	1	0.785	0.876	5.719	-0.332	-0.332	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.061	-0.022	8.712	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.078	-0.013	7.601	0.036	0.036	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.952	0.971	9.072	0.125	0.125	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.047	11.047	0.015	0.015	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.828	-0.903	11.407	-0.898	-0.898	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	-0.016	11.536	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.038	-0.017	8.089	0.079	0.079	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.057	-0.010	2.456	-1.087	-1.874	5.677	-1.194	-3.696	0.001
80	A	85	GLY	0	0.081	0.039	5.901	0.236	0.236	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.074	-0.020	2.734	-1.777	-0.627	0.395	-0.444	-1.101	0.004
82	A	87	LEU	0	-0.006	-0.006	4.628	-0.151	-0.053	-0.001	-0.006	-0.091	0.000
83	A	88	ASP	-1	-0.834	-0.918	5.200	0.115	0.115	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.013	0.004	4.939	0.409	0.495	-0.001	-0.003	-0.082	0.000
85	A	90	PHE	0	-0.018	-0.004	7.093	-0.140	-0.140	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.010	-0.020	10.147	0.180	0.180	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.011	-0.002	12.988	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	0.004	15.876	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.937	0.965	17.881	-0.313	-0.313	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.006	0.004	20.661	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.028	19.616	0.051	0.051	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.930	-0.971	20.933	0.429	0.429	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.931	-0.964	20.786	0.452	0.452	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.062	-0.019	13.144	0.071	0.071	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.048	-0.045	17.000	0.032	0.032	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.931	-0.960	12.439	1.435	1.435	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.024	-0.001	7.824	-0.177	-0.177	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.004	0.002	6.829	0.512	0.512	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.007	2.418	-2.590	-0.637	1.645	-1.287	-2.312	0.012
100	A	105	VAL	0	0.000	0.010	2.498	-6.086	-3.595	1.954	-1.620	-2.825	-0.013
101	A	106	THR	0	0.009	-0.005	2.148	-4.375	-0.997	7.255	-2.770	-7.863	0.008
102	A	107	HIS	0	0.094	0.040	4.103	-0.927	-0.107	0.007	-0.096	-0.731	0.000
103	A	108	LEU	0	-0.058	-0.033	2.363	-8.618	-4.477	2.213	-2.532	-3.822	-0.015
104	A	109	MET	0	-0.001	-0.007	1.938	-8.433	-14.003	18.679	-5.061	-8.049	0.041
105	A	110	GLY	0	0.036	0.022	1.913	-15.741	-16.822	9.147	-3.262	-4.804	-0.058
106	A	111	ALA	0	-0.012	-0.008	2.678	-3.636	-1.774	1.187	-0.988	-2.061	-0.012
107	A	112	ASP	-1	-0.805	-0.897	2.679	-3.694	-2.616	1.294	-0.372	-2.000	-0.007
108	A	113	LEU	0	0.033	0.004	3.816	0.144	0.221	0.020	0.035	-0.132	0.000
109	A	114	ASN	0	-0.046	-0.026	6.669	0.369	0.369	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.039	-0.024	4.670	-0.716	-0.560	-0.001	-0.002	-0.153	0.000
111	A	116	ILE	0	0.006	0.006	7.507	0.225	0.225	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.038	0.024	10.121	0.188	0.188	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.910	0.973	11.602	1.501	1.501	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.082	-0.047	13.245	0.103	0.103	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.066	-0.029	15.827	0.040	0.040	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.934	0.970	16.958	0.328	0.328	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.019	0.028	13.319	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.020	-0.017	17.972	0.078	0.078	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.737	-0.865	19.487	-0.416	-0.416	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.865	-0.928	21.007	-0.470	-0.470	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.020	0.009	15.761	0.008	0.008	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.034	-0.017	16.159	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.002	0.014	17.520	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.055	0.035	14.409	0.028	0.028	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	-0.005	10.870	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.018	-0.026	14.217	0.022	0.022	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.026	-0.027	16.517	0.023	0.023	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.024	0.009	12.883	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.030	-0.004	12.153	0.021	0.021	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	-0.011	14.497	0.078	0.078	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.807	0.907	17.066	0.643	0.643	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.009	-0.001	14.047	0.019	0.019	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.037	14.144	0.065	0.065	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.876	0.938	16.035	0.304	0.304	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.041	0.032	12.045	0.034	0.034	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.025	0.018	10.828	0.061	0.061	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.097	-0.071	14.472	0.040	0.040	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.029	17.664	0.034	0.034	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.013	0.011	15.207	0.011	0.011	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.953	-0.983	17.208	0.141	0.141	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.059	-0.011	11.817	0.088	0.088	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.050	-0.034	15.061	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.038	-0.036	8.736	0.018	0.018	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.883	0.923	12.334	-0.424	-0.424	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.903	-0.967	10.595	1.618	1.618	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.053	0.042	10.819	0.128	0.128	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.902	0.951	8.404	-1.451	-1.451	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.027	0.011	9.297	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.048	0.018	5.985	-0.267	-0.267	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.105	-0.034	4.545	-0.041	0.163	-0.001	-0.011	-0.191	0.000
151	A	156	LEU	0	-0.032	-0.009	6.188	0.014	0.014	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.026	0.017	3.029	-1.067	-0.329	0.111	-0.156	-0.693	0.001
153	A	158	VAL	0	-0.023	-0.012	4.314	0.400	0.542	0.000	-0.015	-0.128	0.000
154	A	159	ASN	0	-0.058	-0.027	5.565	-0.868	-0.868	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.923	-0.985	7.832	-2.481	-2.481	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.919	-0.936	10.721	-1.017	-1.017	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.098	-0.071	10.613	0.163	0.163	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.827	-0.889	11.199	-1.097	-1.097	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.048	-0.027	8.621	-0.252	-0.252	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.862	0.925	6.455	1.693	1.693	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	-0.005	7.506	0.014	0.014	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.018	-0.007	3.177	-2.759	-0.558	0.198	-0.431	-1.969	0.001
163	A	168	ASP	-1	-0.891	-0.936	4.286	10.586	11.043	0.000	-0.047	-0.410	0.000
164	A	169	PHE	0	-0.008	-0.002	5.867	0.073	0.073	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.031	0.005	8.516	0.018	0.018	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.086	-0.040	6.550	0.083	0.083	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.063	0.027	10.032	-0.127	-0.127	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.716	0.853	11.919	-1.091	-1.091	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.046	0.025	9.788	0.097	0.097	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.028	-0.021	14.078	-0.301	-0.301	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.835	-0.923	17.277	0.669	0.669	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.938	-0.953	19.039	0.680	0.680	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.777	-0.880	13.757	1.721	1.721	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.054	0.011	16.155	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.038	-0.025	18.254	-0.128	-0.128	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.016	20.217	0.005	0.005	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.011	-0.003	20.202	0.005	0.005	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.013	15.993	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.066	0.016	12.975	0.011	0.011	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.102	-0.087	11.848	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.830	0.890	13.837	-0.287	-0.287	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.005	15.972	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.042	-0.060	13.970	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.929	0.987	15.240	-0.789	-0.789	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.051	0.026	18.482	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.011	0.006	21.726	0.049	0.049	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.743	-0.864	24.493	0.214	0.214	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	0.002	18.927	0.024	0.024	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.079	-0.014	21.779	0.046	0.046	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.019	-0.023	22.643	0.018	0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.044	-0.013	24.056	0.002	0.002	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	-0.006	26.485	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.002	-0.019	27.427	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.010	0.016	23.457	0.046	0.046	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.021	0.017	18.551	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.073	0.052	21.777	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.073	0.012	19.225	0.008	0.008	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.004	-0.022	19.878	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.047	-0.025	18.237	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.691	-0.833	15.878	0.289	0.289	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.001	18.023	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.005	0.002	19.993	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.014	15.417	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.010	16.020	-0.061	-0.061	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.026	17.407	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.080	-0.038	17.890	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.006	12.560	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.026	15.842	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.005	-0.008	18.140	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.839	-0.883	14.350	-0.402	-0.402	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	-0.004	12.736	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.026	0.018	16.641	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.085	-0.054	20.046	0.012	0.012	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.009	0.009	17.339	0.012	0.012	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.855	0.920	18.004	0.352	0.352	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.037	0.029	16.867	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.016	0.019	18.751	0.017	0.017	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.013	-0.014	20.812	0.012	0.012	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.020	20.487	0.048	0.048	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	-0.011	21.566	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.044	-0.046	22.277	0.031	0.031	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.848	-0.921	23.874	0.233	0.233	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.062	0.022	22.124	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.018	-0.006	25.148	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.854	-0.925	26.749	0.065	0.065	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.002	20.184	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.009	0.006	25.371	-0.023	-0.023	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.944	0.973	27.715	-0.131	-0.131	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.015	0.002	25.027	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	0.004	23.474	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.027	27.473	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.948	0.986	31.022	0.024	0.024	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.002	0.007	26.528	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.003	-0.017	28.045	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.020	31.225	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.001	-0.001	33.099	0.010	0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	0.004	33.488	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.046	0.029	35.381	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.022	-0.014	38.011	0.010	0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.932	-0.971	37.457	0.050	0.050	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.062	0.032	31.342	0.006	0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	0.005	35.097	0.015	0.015	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.901	0.952	36.983	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.781	0.877	32.866	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.047	0.007	32.050	0.017	0.017	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.025	-0.012	31.670	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.018	0.015	31.763	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.897	-0.968	33.832	0.160	0.160	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.003	0.003	34.394	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.019	0.007	31.773	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.927	0.971	33.645	-0.170	-0.170	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.019	0.006	36.183	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.005	0.009	32.138	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.027	0.032	31.875	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.047	-0.029	35.786	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.091	-0.051	37.801	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.051	-0.018	33.689	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	-0.009	38.299	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.010	-0.007	38.596	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.008	34.025	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.009	37.430	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.872	0.938	32.027	0.068	0.068	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.041	-0.009	32.349	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.005	-0.003	33.756	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.096	0.026	26.981	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.030	30.031	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.049	-0.030	32.235	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.016	27.202	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.014	23.558	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.028	0.012	27.712	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.049	-0.028	28.423	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.019	0.006	25.818	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.038	0.005	26.117	0.048	0.048	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.005	27.950	0.006	0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.009	28.088	0.016	0.016	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.026	24.023	0.004	0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.050	-0.029	25.681	0.013	0.013	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.812	-0.891	28.024	-0.130	-0.130	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.018	0.011	22.648	0.020	0.020	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.015	-0.015	21.836	0.023	0.023	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.927	-0.964	25.307	-0.079	-0.079	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.871	0.943	27.778	0.137	0.137	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.015	21.380	0.015	0.015	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.045	-0.017	22.338	0.035	0.035	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.009	0.014	25.900	0.005	0.005	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	-0.005	27.687	0.020	0.020	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.859	-0.933	28.753	0.099	0.099	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.073	0.024	25.953	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.865	-0.919	27.630	0.088	0.088	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.811	0.895	29.914	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.675	0.832	23.806	-0.117	-0.117	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.015	24.864	0.003	0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.060	0.007	24.129	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.067	0.021	20.111	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.001	22.119	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.017	-0.007	24.379	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.009	23.106	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.020	-0.005	20.605	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.033	24.320	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.110	-0.068	26.242	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.004	27.138	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.075	21.169	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.003	-0.003	20.103	-0.029	-0.029	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.001	24.417	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.081	-0.051	23.654	0.004	0.004	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.023	-0.018	20.387	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.089	-0.053	23.273	0.017	0.017	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.798	-0.903	24.990	-0.312	-0.312	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.041	25.644	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.979	26.461	-0.213	-0.213	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.895	-0.941	22.084	-0.481	-0.481	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.783	-0.859	20.934	-0.379	-0.379	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.016	17.868	0.051	0.051	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.027	18.941	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.015	15.488	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.902	-0.940	16.819	-0.118	-0.118	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.028	17.316	0.012	0.012	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.013	12.561	0.012	0.012	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.852	-0.893	16.869	0.271	0.271	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.068	0.014	16.475	0.064	0.064	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.030	-0.033	17.932	0.054	0.054	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.033	-0.022	13.846	0.014	0.014	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.723	-0.854	15.391	0.835	0.835	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.085	-0.022	19.356	0.019	0.019	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.940	0.985	20.511	-0.413	-0.413	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.928	-0.961	22.545	0.536	0.536	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.019	-0.018	20.927	-0.038	-0.038	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.005	-0.003	23.724	0.048	0.048	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.009	-0.020	20.548	0.025	0.025	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.871	-0.942	20.707	0.631	0.631	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.873	-0.927	21.678	0.433	0.433	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.013	17.534	0.014	0.014	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.884	0.961	17.058	-0.710	-0.710	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.050	0.012	17.175	0.003	0.003	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.017	0.007	17.332	-0.021	-0.021	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.034	11.908	0.031	0.031	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.003	13.492	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.926	15.333	0.360	0.360	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.909	-0.943	11.940	0.281	0.281	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.036	-0.012	10.289	-0.031	-0.031	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.037	-0.015	11.975	-0.070	-0.070	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.037	14.948	-0.061	-0.061	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.010	8.374	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.012	12.288	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.076	-0.035	10.785	-0.025	-0.025	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.915	-0.947	9.685	-0.441	-0.441	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:FLY)