FMO DATABASE

FMODB ID: PK23X

Calculation Name: 3FLY-A-Xray9

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: 2017-05-08

Reference:

DOI:

Apendix: None

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. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	FLY
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5755704.990091
FMO2-HF: Nuclear repulsion	5615529.038718
FMO2-HF: Total energy	-140175.951373
FMO2-MP2: Total energy	-140585.264635

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.
-94.014	-64.170	59.994	-27.691	-62.148	-0.013

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.
-94.014	-64.17	59.994	-27.691	-62.148	0.013

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 : 0.011 / q_NPA : 0.006

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	15.214	-0.190	-0.190	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.082	0.056	18.396	0.043	0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.025	0.019	13.102	-0.037	-0.037	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.041	-0.031	14.357	-0.007	-0.007	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.936	0.967	15.998	-0.523	-0.523	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.070	0.026	14.858	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.969	-0.961	15.694	0.855	0.855	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.010	-0.002	11.332	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.012	0.010	9.864	-0.397	-0.397	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.914	0.963	13.927	-0.683	-0.683	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.017	-0.014	13.590	0.045	0.045	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.027	0.007	15.330	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.025	-0.028	6.642	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.908	-0.963	13.240	0.440	0.440	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.007	9.875	0.079	0.079	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.028	-0.008	11.152	-0.085	-0.085	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.863	-0.951	13.630	0.060	0.060	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.774	0.885	11.950	0.248	0.248	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.040	-0.018	8.942	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.011	12.228	0.112	0.112	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.019	13.208	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.004	0.010	10.137	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.012	-0.012	9.913	0.045	0.045	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.005	-0.005	9.006	0.132	0.132	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.001	0.004	4.213	-0.813	-0.484	0.000	-0.021	-0.307	0.000
26	A	31	GLY	0	0.008	0.021	5.214	-0.819	-0.819	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.068	-0.049	5.451	0.975	0.975	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.108	0.063	2.747	-1.150	1.405	1.141	-1.395	-2.301	0.008
29	A	34	ALA	0	0.008	0.004	3.324	-7.765	-8.040	0.032	0.901	-0.658	0.004
30	A	35	TYR	0	-0.022	-0.040	5.606	-0.558	-0.485	-0.001	-0.002	-0.071	0.000
31	A	36	GLY	0	0.036	0.014	7.098	-1.291	-1.291	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.029	0.001	6.275	1.744	1.744	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.056	0.023	2.638	-4.258	-0.235	1.319	-1.693	-3.649	0.016
34	A	39	CYS	0	-0.043	-0.012	4.843	-1.986	-1.774	-0.001	-0.012	-0.199	0.000
35	A	40	ALA	0	0.037	0.035	5.992	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.002	0.002	8.023	0.134	0.134	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	-0.007	9.622	-0.273	-0.273	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.701	-0.807	10.158	-0.316	-0.316	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.027	-0.046	12.132	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.873	0.933	14.394	0.130	0.130	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.012	-0.011	12.020	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.016	0.006	14.839	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.005	0.014	9.361	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.973	8.067	1.888	1.888	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	0.001	5.788	-0.204	-0.204	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	-0.009	2.603	-1.780	0.384	1.265	-1.237	-2.192	0.008
47	A	52	VAL	0	-0.004	-0.013	2.812	-5.105	-3.058	0.387	-0.951	-1.483	-0.010
48	A	53	LYS	1	0.805	0.871	2.349	-16.872	-12.199	3.464	-2.473	-5.664	0.024
49	A	54	LYS	1	0.868	0.959	4.106	-3.304	-3.032	0.004	-0.062	-0.215	0.000
50	A	55	LEU	0	0.007	0.002	7.203	0.566	0.566	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.037	-0.015	9.445	-0.506	-0.506	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.920	0.938	12.469	-1.617	-1.617	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.072	0.052	12.354	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.008	13.845	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.044	-0.015	17.698	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.002	-0.006	19.508	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.099	0.047	19.503	0.081	0.081	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.019	0.022	17.224	0.029	0.029	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.013	-0.017	15.555	0.054	0.054	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.053	0.029	14.705	0.149	0.149	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.853	0.938	15.104	-0.693	-0.693	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.866	0.948	11.494	-2.732	-2.732	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.035	-0.014	10.573	0.288	0.288	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.028	0.018	10.147	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.796	0.875	11.022	-1.239	-1.239	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.807	-0.885	4.582	5.227	5.448	0.000	-0.012	-0.208	0.000
67	A	72	LEU	0	-0.017	-0.002	6.520	-0.471	-0.471	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.874	0.928	8.009	-0.597	-0.597	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.034	-0.010	7.772	-0.149	-0.149	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.012	-0.014	2.353	-2.056	-1.113	1.848	-0.627	-2.163	-0.002
71	A	76	LYS	1	0.774	0.859	5.700	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.059	-0.021	8.693	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.079	-0.011	7.573	0.039	0.039	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.959	0.969	9.052	0.172	0.172	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.048	11.031	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.828	-0.902	11.392	-1.038	-1.038	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.018	-0.011	11.534	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.042	-0.018	8.069	0.069	0.069	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.060	-0.014	2.471	-1.171	-1.889	5.600	-1.180	-3.701	0.001
80	A	85	GLY	0	0.082	0.044	5.885	0.249	0.249	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.069	-0.019	2.709	-1.843	-0.688	0.416	-0.454	-1.117	0.004
82	A	87	LEU	0	-0.006	-0.008	4.650	-0.107	-0.010	-0.001	-0.005	-0.091	0.000
83	A	88	ASP	-1	-0.835	-0.920	5.193	0.139	0.139	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.018	0.008	4.939	0.415	0.501	-0.001	-0.003	-0.083	0.000
85	A	90	PHE	0	-0.011	-0.004	7.093	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.001	-0.023	10.147	0.191	0.191	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.002	12.988	-0.088	-0.088	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	0.002	15.864	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.969	17.881	-0.340	-0.340	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.010	0.006	20.661	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.028	19.611	0.054	0.054	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.925	-0.967	20.933	0.448	0.448	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.942	-0.969	20.783	0.483	0.483	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.066	-0.021	13.140	0.078	0.078	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.038	-0.042	16.940	0.031	0.031	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.932	-0.959	12.438	1.524	1.524	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.021	0.001	7.807	-0.185	-0.185	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.001	0.000	6.842	0.541	0.541	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.022	0.007	2.388	-2.619	-0.712	1.794	-1.330	-2.371	0.013
100	A	105	VAL	0	0.001	0.013	2.485	-6.118	-3.649	2.046	-1.651	-2.865	-0.013
101	A	106	THR	0	0.002	-0.009	2.114	-4.148	-0.918	7.432	-2.809	-7.853	0.007
102	A	107	HIS	0	0.100	0.043	4.103	-0.944	-0.105	0.007	-0.098	-0.748	0.000
103	A	108	LEU	0	-0.059	-0.035	2.356	-8.669	-4.596	2.285	-2.548	-3.811	-0.015
104	A	109	MET	0	0.003	-0.006	1.935	-7.608	-13.773	19.280	-5.089	-8.026	0.042
105	A	110	GLY	0	0.029	0.019	1.924	-13.928	-15.203	8.806	-2.940	-4.592	-0.057
106	A	111	ALA	0	-0.011	-0.011	2.677	-3.381	-1.495	1.208	-1.008	-2.086	-0.012
107	A	112	ASP	-1	-0.820	-0.902	2.676	-4.091	-3.012	1.312	-0.380	-2.011	-0.007
108	A	113	LEU	0	0.045	0.011	3.817	0.241	0.321	0.020	0.035	-0.134	0.000
109	A	114	ASN	0	-0.039	-0.022	6.746	0.388	0.388	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.033	-0.019	4.672	-0.697	-0.540	-0.001	-0.002	-0.154	0.000
111	A	116	ILE	0	0.001	0.004	7.499	0.246	0.246	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.036	0.021	10.117	0.209	0.209	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.900	0.970	11.605	1.597	1.597	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.079	-0.046	13.247	0.112	0.112	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.060	-0.028	15.796	0.041	0.041	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.936	0.970	16.959	0.357	0.357	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.019	0.029	13.302	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.021	-0.020	17.969	0.084	0.084	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.733	-0.860	19.485	-0.474	-0.474	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.865	-0.927	21.005	-0.529	-0.529	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.024	0.012	15.759	0.006	0.006	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.033	-0.016	16.157	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.006	0.015	17.519	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.055	0.037	14.413	0.027	0.027	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	-0.007	10.852	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.018	-0.026	14.216	0.014	0.014	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.029	-0.030	16.516	0.021	0.021	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.027	0.009	12.832	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.033	-0.005	12.139	0.019	0.019	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.000	-0.010	14.495	0.085	0.085	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.804	0.902	16.992	0.755	0.755	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.006	-0.001	14.041	0.024	0.024	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.037	-0.034	14.118	0.072	0.072	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.865	0.926	16.018	0.373	0.373	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.045	0.037	12.011	0.029	0.029	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.025	0.016	10.783	0.068	0.068	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.096	-0.070	14.453	0.048	0.048	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.068	-0.026	17.655	0.039	0.039	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.009	15.166	0.016	0.016	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.953	-0.983	17.189	0.108	0.108	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.061	-0.012	11.787	0.092	0.092	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.050	-0.034	15.154	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.035	-0.039	8.723	0.037	0.037	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.888	0.929	12.314	-0.410	-0.410	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.894	-0.963	10.333	1.618	1.618	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.053	0.042	10.931	0.120	0.120	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.914	0.959	8.394	-1.419	-1.419	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.034	0.014	9.320	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.044	0.016	5.994	-0.314	-0.314	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.112	-0.041	4.783	-0.011	0.179	-0.001	-0.007	-0.182	0.000
151	A	156	LEU	0	-0.032	-0.007	6.258	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.028	0.015	2.973	-1.131	-0.392	0.119	-0.156	-0.702	0.001
153	A	158	VAL	0	-0.022	-0.011	4.285	0.560	0.704	0.000	-0.015	-0.129	0.000
154	A	159	ASN	0	-0.061	-0.028	5.564	-0.964	-0.964	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.920	-0.983	7.831	-2.667	-2.667	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.917	-0.935	10.721	-1.113	-1.113	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.100	-0.072	10.590	0.180	0.180	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.825	-0.887	11.192	-1.269	-1.269	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.047	-0.026	8.623	-0.324	-0.324	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.851	0.916	6.444	2.016	2.016	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.007	-0.003	7.504	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.017	-0.009	3.343	-2.759	-0.591	0.215	-0.419	-1.964	0.001
163	A	168	ASP	-1	-0.908	-0.942	4.316	10.830	11.296	0.000	-0.048	-0.418	0.000
164	A	169	PHE	0	-0.003	-0.007	5.846	0.073	0.073	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.036	0.017	8.498	0.028	0.028	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.024	-0.016	6.403	0.078	0.078	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.001	0.006	10.726	-0.150	-0.150	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.789	0.869	8.430	-2.935	-2.935	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.019	-0.023	9.722	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.039	-0.005	14.163	-0.225	-0.225	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.857	-0.941	17.364	0.711	0.711	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.957	-0.964	18.949	0.716	0.716	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.723	-0.828	13.664	1.874	1.874	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.034	0.016	15.861	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.038	-0.023	17.902	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.017	0.016	19.955	0.007	0.007	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.008	-0.003	20.198	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.011	15.744	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.075	0.021	13.046	0.006	0.006	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.107	-0.087	11.500	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.836	0.890	13.673	-0.285	-0.285	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.002	15.965	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.047	-0.065	14.114	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.932	0.988	15.005	-0.785	-0.785	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.049	0.024	18.577	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.016	0.011	21.869	0.052	0.052	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.749	-0.864	24.507	0.191	0.191	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.010	-0.001	18.877	0.025	0.025	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.077	-0.014	21.550	0.048	0.048	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.014	-0.021	22.460	0.019	0.019	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.041	-0.011	24.053	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.008	-0.012	26.358	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.015	27.402	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.002	0.010	23.441	0.047	0.047	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.022	0.021	18.529	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.072	0.041	21.751	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.013	19.217	0.007	0.007	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.001	-0.008	19.858	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.054	-0.027	18.206	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.690	-0.830	15.857	0.227	0.227	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.015	0.000	18.142	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.006	0.001	20.318	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.012	15.836	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.010	15.993	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.038	0.026	17.407	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.075	-0.037	17.895	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.001	0.006	12.535	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.017	0.020	15.841	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.009	18.139	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.878	14.350	-0.458	-0.458	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.012	-0.005	12.760	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.027	0.019	16.642	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.090	-0.056	19.952	0.020	0.020	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.000	0.005	17.343	0.017	0.017	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.860	0.921	18.004	0.383	0.383	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.026	16.864	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.022	0.023	18.751	0.019	0.019	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.014	-0.015	20.788	0.016	0.016	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.021	20.477	0.049	0.049	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	-0.011	21.565	0.004	0.004	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.040	-0.047	22.284	0.033	0.033	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.857	-0.924	23.639	0.237	0.237	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.026	21.729	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	-0.005	24.964	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.854	-0.925	26.717	0.057	0.057	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	0.002	20.261	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.007	0.006	25.443	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.974	27.778	-0.128	-0.128	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.015	0.002	25.100	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.001	0.005	23.640	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.026	27.759	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.944	0.983	31.016	0.039	0.039	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.001	0.007	26.504	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.016	28.084	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.004	0.016	31.241	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.004	-0.001	33.389	0.010	0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	0.005	33.645	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.043	0.028	35.568	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.014	38.150	0.010	0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.931	-0.967	37.432	0.034	0.034	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.064	0.033	31.441	0.006	0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.026	0.006	35.101	0.015	0.015	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.900	0.952	37.002	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.756	0.847	32.827	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.051	0.004	31.987	0.017	0.017	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.033	0.011	31.746	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.018	0.001	31.740	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.893	-0.965	33.812	0.157	0.157	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.003	0.003	34.167	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.005	31.493	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.927	0.971	33.396	-0.165	-0.165	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.021	0.007	36.021	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.005	0.008	32.019	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.022	0.028	31.839	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.043	-0.027	35.726	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.093	-0.050	37.708	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.050	-0.018	33.651	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.010	-0.009	38.322	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.005	-0.005	38.761	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.009	34.227	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.010	37.699	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.861	0.926	32.023	0.091	0.091	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.036	-0.006	32.336	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.000	-0.003	33.756	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.100	0.028	26.974	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.042	0.030	30.031	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.029	32.235	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.015	27.199	0.002	0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.014	23.553	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.027	0.012	27.712	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.051	-0.028	28.424	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.019	0.003	25.810	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	0.000	26.099	0.054	0.054	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.037	0.007	27.948	0.005	0.005	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.008	28.079	0.016	0.016	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.059	0.027	24.008	0.004	0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.050	-0.027	25.680	0.013	0.013	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.812	-0.890	28.023	-0.163	-0.163	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.014	0.010	22.623	0.021	0.021	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.016	21.818	0.024	0.024	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.919	-0.958	25.306	-0.105	-0.105	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.868	0.942	27.773	0.171	0.171	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.020	21.328	0.013	0.013	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.049	-0.017	22.337	0.035	0.035	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.013	25.900	0.009	0.009	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.005	-0.002	28.056	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.850	-0.920	28.983	0.080	0.080	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.050	0.018	25.930	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.812	-0.890	27.609	0.064	0.064	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.797	0.883	29.893	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.668	0.820	23.917	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.017	24.848	0.003	0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.060	0.009	24.112	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.068	0.022	20.075	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.011	-0.003	22.101	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.003	24.363	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.009	23.089	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.006	20.587	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.033	24.318	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.111	-0.068	26.232	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.001	27.138	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.081	21.164	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.005	-0.002	20.102	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.021	-0.004	24.417	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.085	-0.052	23.648	0.006	0.006	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.021	-0.019	20.383	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.087	-0.049	23.273	0.018	0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.804	-0.905	24.964	-0.361	-0.361	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.085	-0.036	25.627	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.980	26.443	-0.254	-0.254	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.894	-0.942	22.081	-0.559	-0.559	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.782	-0.859	20.915	-0.453	-0.453	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.003	0.021	17.841	0.056	0.056	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.029	-0.025	18.921	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.018	15.395	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.905	-0.943	16.794	-0.160	-0.160	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.025	17.295	0.009	0.009	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.007	0.012	12.543	0.013	0.013	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.852	-0.889	16.849	0.256	0.256	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.074	0.016	16.450	0.059	0.059	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.042	-0.043	17.916	0.059	0.059	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.028	-0.019	13.830	0.018	0.018	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.718	-0.849	15.380	0.833	0.833	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.081	-0.020	19.345	0.025	0.025	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.943	0.989	20.481	-0.406	-0.406	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.927	-0.961	22.536	0.543	0.543	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.020	-0.019	20.907	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.004	-0.006	23.720	0.050	0.050	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.022	20.546	0.025	0.025	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.940	20.707	0.655	0.655	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.873	-0.926	21.678	0.442	0.442	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.017	-0.012	17.527	0.011	0.011	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.887	0.962	17.051	-0.742	-0.742	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.049	0.013	17.175	0.004	0.004	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.019	0.006	17.311	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.038	-0.036	11.892	0.031	0.031	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.003	13.492	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.924	15.333	0.362	0.362	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.934	11.929	0.257	0.257	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.037	-0.011	10.283	-0.036	-0.036	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.038	-0.015	11.975	-0.072	-0.072	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.050	-0.034	14.848	-0.064	-0.064	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.011	8.375	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.011	12.288	0.001	0.001	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.073	-0.035	10.789	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.947	9.680	-0.490	-0.490	0.000	0.000	0.000	0.000

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