FMO DATABASE

FMODB ID: XYL2P

Calculation Name: 3FLS-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: FLS

PDB ID: 3FLS

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	-5778378.404293
FMO2-HF: Nuclear repulsion	5637616.666197
FMO2-HF: Total energy	-140761.738096
FMO2-MP2: Total energy	-141171.37506

3D Structure

Snapshot

Ligand structure

FLS

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.
-119.612	-97.895	79.770	-31.815	-69.682	0.010

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

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

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.
-119.612	-97.895	79.77	-31.815	-69.682	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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	0.838	0.896	15.497	-0.024	-0.024	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.077	0.058	18.555	0.053	0.053	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.023	0.017	13.028	-0.080	-0.080	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.039	-0.021	14.217	0.049	0.049	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.933	0.962	16.043	-0.609	-0.609	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.096	0.028	14.886	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.993	-0.976	15.623	1.619	1.619	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.008	0.007	11.354	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.016	0.003	10.350	0.283	0.283	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.928	0.954	13.466	-1.900	-1.900	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.004	0.014	13.467	-0.121	-0.121	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.016	-0.008	15.068	0.070	0.070	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.025	-0.026	6.353	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.965	13.355	0.570	0.570	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.013	9.683	0.033	0.033	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.042	-0.020	11.043	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.966	13.572	0.030	0.030	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.797	0.896	11.874	0.939	0.939	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.035	-0.005	9.076	-0.237	-0.237	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.024	0.020	12.255	0.312	0.312	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.019	-0.024	11.570	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.016	0.012	9.672	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.001	-0.001	7.398	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.020	-0.012	6.964	0.329	0.329	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.007	-0.002	2.539	-4.307	-2.194	1.216	-0.932	-2.397	0.011
26	A	31	GLY	0	0.043	0.029	4.080	1.935	2.376	0.003	-0.053	-0.390	0.000
27	A	32	SER	0	-0.079	-0.058	3.767	-2.048	-1.765	0.001	-0.046	-0.239	0.000
28	A	33	GLY	0	0.069	0.059	2.381	-1.594	0.207	4.508	-3.125	-3.185	0.013
29	A	34	ALA	0	0.051	0.039	2.953	-1.526	-5.914	0.224	4.667	-0.502	0.003
30	A	35	TYR	0	-0.087	-0.057	6.261	-2.246	-2.246	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.007	0.001	7.026	0.463	0.463	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.005	0.009	5.392	3.207	3.318	-0.001	-0.009	-0.102	0.000
33	A	38	VAL	0	0.007	-0.007	2.572	-5.197	-1.037	2.288	-1.937	-4.512	0.019
34	A	39	CYS	0	-0.030	0.005	5.020	-0.765	-0.507	-0.001	-0.015	-0.242	0.000
35	A	40	ALA	0	0.034	0.022	4.100	-0.834	-0.721	0.000	-0.017	-0.095	0.000
36	A	41	ALA	0	0.012	0.006	6.147	0.551	0.551	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.029	-0.014	9.210	-0.731	-0.731	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.704	-0.810	10.372	-0.914	-0.914	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.037	12.344	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.902	0.954	14.377	0.533	0.533	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.003	-0.033	12.286	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.024	0.002	15.137	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.006	0.011	9.851	-0.229	-0.229	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.971	7.080	4.523	4.523	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.005	0.001	6.019	-0.639	-0.639	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.008	-0.004	2.643	-1.818	0.167	1.885	-1.371	-2.498	0.007
47	A	52	VAL	0	-0.001	0.001	2.866	-5.883	-3.655	0.329	-1.009	-1.548	-0.009
48	A	53	LYS	1	0.789	0.897	2.234	-15.786	-12.251	5.476	-2.754	-6.257	0.021
49	A	54	LYS	1	0.935	0.986	3.961	-4.619	-4.244	0.010	-0.105	-0.281	0.001
50	A	55	LEU	0	0.001	0.002	6.848	1.139	1.139	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.014	0.003	9.644	-0.494	-0.494	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.964	0.968	12.702	-1.648	-1.648	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.049	12.705	0.013	0.013	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.007	14.293	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.053	-0.034	17.834	-0.229	-0.229	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.017	-0.003	19.591	-0.098	-0.098	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.087	0.033	19.596	0.075	0.075	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.016	17.161	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.028	0.011	15.459	0.195	0.195	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.060	0.039	14.611	0.126	0.126	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.887	0.957	15.108	-0.702	-0.702	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.847	0.917	9.729	-4.047	-4.047	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	-0.009	10.584	0.263	0.263	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.020	10.186	-0.098	-0.098	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.804	0.859	10.942	-1.201	-1.201	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.818	-0.900	4.755	5.087	5.255	-0.001	-0.007	-0.161	0.000
67	A	72	LEU	0	-0.025	-0.010	6.758	-0.516	-0.516	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.877	0.917	8.122	-0.411	-0.411	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.041	-0.012	7.852	-0.175	-0.175	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.005	-0.018	2.435	-1.976	-0.862	1.051	-0.483	-1.682	-0.002
71	A	76	LYS	1	0.791	0.879	5.900	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.081	-0.042	8.916	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.073	-0.017	7.709	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.960	0.978	9.019	0.673	0.673	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.084	0.029	11.093	0.012	0.012	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.842	-0.913	11.333	-2.190	-2.190	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.026	-0.023	11.477	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.034	-0.017	7.871	0.031	0.031	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.066	-0.015	2.507	-1.221	-1.891	5.601	-1.115	-3.816	0.001
80	A	85	GLY	0	0.067	0.040	5.700	0.416	0.416	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.069	-0.019	2.533	-1.850	-0.887	0.914	-0.542	-1.335	0.006
82	A	87	LEU	0	-0.005	-0.013	4.815	-0.036	0.042	-0.001	-0.005	-0.073	0.000
83	A	88	ASP	-1	-0.825	-0.922	5.416	-0.256	-0.256	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.022	-0.003	5.095	0.115	0.203	-0.001	-0.003	-0.084	0.000
85	A	90	PHE	0	-0.011	0.003	7.164	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.035	10.189	0.251	0.251	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.007	0.006	13.007	-0.134	-0.134	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.026	0.003	15.821	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.962	0.963	17.848	-0.345	-0.345	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.033	0.023	20.628	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.039	19.658	0.064	0.064	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.946	-0.989	20.990	0.478	0.478	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.966	-0.976	21.055	0.586	0.586	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.104	-0.031	13.047	0.105	0.105	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.019	-0.037	16.925	0.052	0.052	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.934	-0.954	12.741	1.733	1.733	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.017	0.009	7.993	-0.247	-0.247	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.024	0.009	6.792	0.774	0.774	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.008	2.484	-2.595	-0.618	1.662	-1.236	-2.404	0.011
100	A	105	VAL	0	0.012	0.012	2.542	-5.875	-3.503	1.535	-1.412	-2.495	-0.014
101	A	106	THR	0	0.006	-0.005	2.534	-3.669	-0.769	5.631	-2.079	-6.452	0.006
102	A	107	HIS	0	0.091	0.032	4.355	-0.455	0.196	0.002	-0.074	-0.579	0.000
103	A	108	LEU	0	-0.068	-0.034	2.325	-10.335	-5.522	3.583	-2.725	-5.671	-0.010
104	A	109	MET	0	-0.008	-0.008	1.892	-6.883	-13.223	18.664	-5.154	-7.170	0.031
105	A	110	GLY	0	0.070	0.048	1.671	-28.187	-35.443	21.852	-7.858	-6.739	-0.085
106	A	111	ALA	0	-0.029	-0.015	2.708	-6.208	-3.149	1.126	-1.556	-2.630	-0.017
107	A	112	ASP	-1	-0.825	-0.909	2.497	-4.162	-3.491	1.642	-0.197	-2.115	-0.006
108	A	113	LEU	0	0.054	0.011	3.663	1.096	1.156	0.026	0.062	-0.149	0.000
109	A	114	ASN	0	-0.020	-0.014	6.726	0.719	0.719	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.085	-0.044	4.531	-0.856	-0.652	-0.001	-0.006	-0.198	0.000
111	A	116	ILE	0	0.022	0.019	7.439	0.535	0.535	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.028	0.023	9.967	0.451	0.451	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.980	1.007	11.479	1.604	1.604	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.073	-0.024	13.161	0.192	0.192	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.100	-0.061	15.134	0.138	0.138	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.920	0.954	16.843	0.522	0.522	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.021	0.021	13.399	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.032	-0.040	18.115	0.143	0.143	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.786	-0.907	19.531	-0.941	-0.941	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.854	-0.925	20.525	-1.352	-1.352	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.065	0.049	15.864	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.017	16.192	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.024	0.025	17.609	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.046	14.441	0.021	0.021	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.009	-0.006	10.939	-0.123	-0.123	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.035	-0.032	14.309	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.020	-0.012	16.696	0.023	0.023	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.033	0.021	13.090	-0.187	-0.187	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.027	-0.004	12.235	0.019	0.019	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.019	-0.013	14.526	0.158	0.158	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.826	0.923	17.206	1.678	1.678	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.007	-0.002	14.000	0.046	0.046	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.045	-0.049	14.018	0.148	0.148	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.874	0.936	15.929	0.917	0.917	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.056	0.050	12.004	0.074	0.074	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.020	0.020	10.851	0.118	0.118	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.085	-0.059	14.412	0.099	0.099	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.070	-0.028	17.600	0.078	0.078	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.020	0.014	15.433	0.041	0.041	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.942	-0.975	17.456	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.064	-0.016	11.891	0.127	0.127	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.044	-0.028	15.356	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.031	-0.036	8.780	0.089	0.089	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.870	0.907	12.375	-0.138	-0.138	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.872	-0.948	11.308	1.675	1.675	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.049	0.036	11.267	0.119	0.119	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.879	0.936	8.631	-1.610	-1.610	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.066	0.029	9.229	-0.237	-0.237	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.005	5.706	-0.766	-0.766	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.097	-0.035	4.774	0.378	0.520	-0.001	-0.008	-0.133	0.000
151	A	156	LEU	0	-0.041	-0.010	6.471	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.011	3.145	-1.451	-0.780	0.107	-0.138	-0.641	0.000
153	A	158	VAL	0	0.002	0.008	4.128	1.571	1.784	0.000	-0.017	-0.196	0.000
154	A	159	ASN	0	-0.049	-0.020	5.200	-2.767	-2.760	-0.001	-0.004	-0.002	0.000
155	A	160	GLU	-1	-0.920	-0.988	7.650	-7.057	-7.057	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.931	-0.947	10.527	-2.523	-2.523	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.083	-0.061	10.303	0.360	0.360	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.846	-0.906	10.952	-2.685	-2.685	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.029	-0.023	8.602	-0.910	-0.910	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.868	0.933	6.223	4.857	4.857	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.000	0.006	7.476	-0.287	-0.287	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.009	-0.015	3.317	-3.008	-0.427	0.443	-0.542	-2.483	0.003
163	A	168	ASP	-1	-0.849	-0.941	4.214	5.529	5.765	-0.001	-0.010	-0.226	0.000
164	A	169	PHE	0	0.062	0.041	5.914	0.117	0.117	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.062	0.028	8.541	0.078	0.078	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.090	-0.029	5.503	0.062	0.062	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.003	0.018	9.119	0.047	0.047	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.734	0.839	10.930	-2.161	-2.161	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.005	0.009	9.906	0.320	0.320	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.017	-0.012	14.414	-0.323	-0.323	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.919	-0.967	17.358	0.942	0.942	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.926	-0.971	19.721	1.096	1.096	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.825	-0.898	13.649	2.508	2.508	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.045	-0.001	16.278	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.015	-0.003	18.230	-0.209	-0.209	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.015	20.323	0.041	0.041	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.014	19.973	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.012	0.018	15.926	0.025	0.025	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.044	0.006	13.048	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.074	-0.062	11.857	-0.146	-0.146	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.831	0.903	13.883	-0.554	-0.554	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.026	0.002	15.943	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.048	-0.063	14.069	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.924	0.987	15.282	-0.878	-0.878	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.055	0.034	18.796	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.029	0.010	21.985	0.079	0.079	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.740	-0.852	24.172	0.093	0.093	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.005	0.005	18.798	0.036	0.036	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.087	-0.021	21.723	0.082	0.082	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.025	-0.027	22.644	0.045	0.045	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.045	-0.013	24.316	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	-0.007	26.644	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.005	-0.022	27.215	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.021	0.022	24.115	0.060	0.060	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.015	0.028	18.755	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.083	0.036	22.968	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.078	0.006	19.587	0.012	0.012	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.009	0.004	19.844	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.042	-0.018	18.161	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.684	-0.841	15.862	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.010	0.002	18.129	-0.103	-0.103	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.002	0.000	20.259	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.007	-0.014	15.751	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.011	16.296	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.032	0.018	17.484	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.074	-0.032	17.974	0.024	0.024	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.011	12.561	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.019	15.803	-0.094	-0.094	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.003	18.173	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.831	-0.880	14.469	-0.613	-0.613	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.015	12.803	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.001	0.013	16.654	0.004	0.004	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.100	-0.069	20.139	0.061	0.061	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.036	0.020	17.244	0.060	0.060	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.859	0.927	17.792	0.433	0.433	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.042	0.033	16.636	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	0.015	18.574	0.033	0.033	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.011	-0.018	20.591	0.034	0.034	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.014	0.012	20.235	0.064	0.064	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.013	0.006	21.392	0.017	0.017	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.027	-0.039	22.350	0.051	0.051	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.855	-0.934	23.838	0.429	0.429	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.056	0.027	22.023	-0.102	-0.102	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.013	-0.001	25.123	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.876	-0.936	26.812	0.157	0.157	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.038	-0.010	20.304	0.005	0.005	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.037	-0.004	25.442	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.964	0.975	27.862	-0.225	-0.225	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.012	0.003	25.057	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.013	0.011	23.584	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.022	27.833	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.930	0.983	30.780	0.038	0.038	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.010	0.009	26.525	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.024	-0.022	28.336	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.008	0.020	31.390	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.007	-0.005	33.464	0.012	0.012	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	0.002	33.758	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.037	0.026	35.820	0.004	0.004	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.018	38.582	0.012	0.012	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.929	-0.981	37.539	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.024	31.687	0.006	0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.018	0.003	35.020	0.019	0.019	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.899	0.951	37.112	0.000	0.000	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.793	0.870	32.868	0.039	0.039	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.059	0.005	31.903	0.017	0.017	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.025	0.006	31.363	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.004	0.002	31.789	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.823	-0.923	33.753	0.157	0.157	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.020	-0.005	34.733	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.040	0.019	31.898	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.827	0.923	33.727	-0.165	-0.165	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.016	-0.001	36.347	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.020	0.015	32.091	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.017	0.036	31.692	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.003	-0.010	35.664	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.085	-0.058	37.499	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.072	-0.035	33.610	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.013	38.235	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.017	-0.012	38.652	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.016	-0.015	34.262	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.006	0.023	37.544	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.885	0.950	32.196	0.217	0.217	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.033	-0.005	32.338	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.013	33.785	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.088	0.022	27.210	0.007	0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.028	30.006	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.032	-0.024	32.067	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.060	-0.010	27.217	0.014	0.014	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.020	23.468	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.026	0.011	27.652	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.044	-0.025	28.429	-0.024	-0.024	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.007	25.936	-0.038	-0.038	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	0.001	26.341	0.092	0.092	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.002	28.030	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.000	0.012	28.207	0.023	0.023	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.051	0.028	24.184	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.016	-0.015	25.830	0.017	0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.813	-0.897	28.114	-0.382	-0.382	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.015	0.002	22.782	0.030	0.030	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.013	-0.016	22.013	0.026	0.026	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.941	-0.975	25.578	-0.253	-0.253	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.947	27.919	0.398	0.398	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.016	0.008	21.099	0.006	0.006	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.053	-0.015	22.488	0.053	0.053	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.006	0.012	26.098	0.035	0.035	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.001	27.951	0.015	0.015	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.848	-0.918	28.980	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.024	0.012	25.926	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.829	-0.890	27.463	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.820	0.905	29.957	0.076	0.076	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.691	0.821	23.783	0.072	0.072	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.015	25.123	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.059	0.005	24.000	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.063	0.021	20.131	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.020	0.013	22.165	-0.048	-0.048	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.005	-0.009	24.522	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.023	-0.016	23.378	0.001	0.001	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.014	20.701	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.022	0.035	24.525	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.100	-0.045	26.468	0.009	0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.004	27.550	-0.039	-0.039	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.075	-0.066	21.322	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	0.003	20.212	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.008	0.000	24.676	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.110	-0.057	23.559	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.017	-0.017	20.148	-0.073	-0.073	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.046	23.456	0.029	0.029	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.825	-0.918	25.137	-0.803	-0.803	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.068	-0.030	25.637	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.981	26.235	-0.630	-0.630	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.865	-0.919	22.123	-1.273	-1.273	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.812	-0.899	20.869	-1.050	-1.050	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.022	17.924	0.105	0.105	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.027	19.064	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.016	-0.022	15.481	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.945	16.901	-0.561	-0.561	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.013	-0.021	17.475	0.009	0.009	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.022	0.018	12.700	0.006	0.006	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.853	-0.896	17.091	0.111	0.111	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.028	-0.001	16.405	0.101	0.101	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.036	-0.034	18.100	0.075	0.075	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.034	-0.023	13.974	0.037	0.037	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.718	-0.829	15.344	0.758	0.758	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.084	-0.027	19.356	0.051	0.051	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.956	0.989	20.992	-0.312	-0.312	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.941	-0.975	22.431	0.542	0.542	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.012	-0.006	20.900	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.014	-0.001	23.890	0.063	0.063	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.018	-0.015	20.634	0.010	0.010	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.883	-0.944	20.852	0.656	0.656	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.870	-0.930	21.868	0.424	0.424	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.033	-0.019	17.588	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.876	0.949	17.191	-0.697	-0.697	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.030	0.003	17.323	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.005	17.508	-0.043	-0.043	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.041	-0.028	12.030	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	-0.004	13.529	-0.027	-0.027	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.920	15.495	0.216	0.216	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.892	-0.925	11.971	-0.044	-0.044	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.014	10.367	-0.083	-0.083	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.048	-0.018	12.000	-0.108	-0.108	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.046	-0.034	14.891	-0.085	-0.085	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.006	8.221	-0.039	-0.039	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.009	12.240	0.030	0.030	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.041	10.663	-0.063	-0.063	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.950	9.731	-1.192	-1.192	0.000	0.000	0.000	0.000

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