FMO DATABASE

FMODB ID: P5NZX

Calculation Name: 3FLS-A-Xray9

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: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

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	-5766480.862924
FMO2-HF: Nuclear repulsion	5625719.390062
FMO2-HF: Total energy	-140761.472862
FMO2-MP2: Total energy	-141171.333457

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.
-122.201	-96.101	76.376	-33.860	-68.615	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.
-122.201	-96.101	76.376	-33.86	-68.615	-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 : -0.010 / q_NPA : -0.015

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	0.839	0.896	15.462	-0.040	-0.040	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.072	0.055	18.537	0.050	0.050	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.028	0.017	13.012	-0.076	-0.076	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.020	14.218	0.049	0.049	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.932	0.960	16.026	-0.594	-0.594	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.101	0.028	14.939	-0.145	-0.145	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.999	-0.975	15.623	1.570	1.570	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.015	0.011	11.344	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.015	0.004	10.086	0.279	0.279	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.921	0.951	13.337	-1.836	-1.836	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.004	0.016	13.467	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.018	-0.010	15.068	0.067	0.067	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.035	-0.034	6.346	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.963	13.341	0.561	0.561	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.014	9.657	0.029	0.029	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.039	-0.018	11.038	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.867	-0.965	13.553	0.051	0.051	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.792	0.886	11.839	0.871	0.871	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.031	-0.004	9.059	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.025	0.020	12.235	0.298	0.298	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.024	-0.022	11.598	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.016	0.011	9.646	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	-0.005	7.380	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.012	-0.009	6.969	0.330	0.330	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.014	-0.008	2.532	-4.422	-2.299	1.249	-0.955	-2.417	0.011
26	A	31	GLY	0	0.017	0.024	4.080	2.022	2.418	0.003	-0.050	-0.348	0.000
27	A	32	SER	0	-0.064	-0.048	4.677	-1.048	-0.953	-0.001	-0.018	-0.077	0.000
28	A	33	GLY	0	0.074	0.040	2.648	-0.442	2.458	1.714	-1.798	-2.816	0.006
29	A	34	ALA	0	0.052	0.032	3.233	-4.159	-5.117	0.111	1.270	-0.423	0.003
30	A	35	TYR	0	-0.031	-0.015	6.678	-1.222	-1.222	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.001	0.021	7.298	-1.157	-1.157	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.045	-0.011	6.365	1.514	1.514	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.058	0.014	2.652	-5.230	-1.037	1.557	-1.797	-3.953	0.018
34	A	39	CYS	0	-0.025	0.005	5.124	-0.886	-0.631	-0.001	-0.014	-0.240	0.000
35	A	40	ALA	0	0.036	0.025	4.136	-0.832	-0.722	0.000	-0.016	-0.093	0.000
36	A	41	ALA	0	0.013	0.008	6.196	0.516	0.516	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.031	-0.017	9.274	-0.695	-0.695	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.700	-0.804	10.343	-0.840	-0.840	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.033	12.326	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.900	0.952	14.355	0.485	0.485	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.002	-0.029	12.223	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.028	-0.003	15.113	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.011	0.010	9.832	-0.217	-0.217	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.943	0.971	7.123	4.293	4.293	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	0.004	6.018	-0.594	-0.594	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.011	-0.005	2.622	-1.782	0.210	1.956	-1.400	-2.547	0.008
47	A	52	VAL	0	0.003	0.004	2.851	-5.840	-3.603	0.354	-1.022	-1.568	-0.009
48	A	53	LYS	1	0.828	0.888	2.212	-14.263	-10.983	5.807	-2.790	-6.298	0.021
49	A	54	LYS	1	0.926	0.985	3.961	-4.457	-4.080	0.010	-0.106	-0.281	0.001
50	A	55	LEU	0	-0.013	-0.008	6.941	0.987	0.987	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.024	-0.022	9.644	-0.624	-0.624	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.929	0.958	12.702	-1.614	-1.614	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.067	0.051	12.699	0.012	0.012	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.067	0.008	14.275	-0.110	-0.110	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.049	-0.036	17.828	-0.208	-0.208	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.016	-0.005	19.560	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.094	0.036	19.595	0.073	0.073	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.013	17.154	0.007	0.007	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.031	0.022	15.469	0.213	0.213	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.066	0.045	14.609	0.123	0.123	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.881	0.952	15.103	-0.648	-0.648	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.881	0.916	9.416	-3.923	-3.923	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.019	-0.008	10.586	0.226	0.226	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.014	0.017	10.179	-0.105	-0.105	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.794	0.849	10.930	-1.098	-1.098	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.817	-0.874	4.751	4.723	4.888	-0.001	-0.007	-0.157	0.000
67	A	72	LEU	0	-0.026	-0.012	6.743	-0.522	-0.522	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.868	0.908	8.110	-0.373	-0.373	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.042	-0.012	7.822	-0.176	-0.176	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.000	-0.012	2.426	-2.021	-0.921	1.137	-0.508	-1.728	-0.002
71	A	76	LYS	1	0.776	0.856	5.880	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.077	-0.036	8.898	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.066	-0.013	7.682	0.007	0.007	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.953	0.973	9.002	0.654	0.654	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.035	11.111	0.008	0.008	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.846	-0.913	11.321	-2.088	-2.088	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.026	-0.022	11.471	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.018	7.851	0.022	0.022	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.069	-0.018	2.491	-1.202	-1.994	5.836	-1.150	-3.894	0.001
80	A	85	GLY	0	0.069	0.045	5.685	0.359	0.359	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.066	-0.018	2.495	-1.834	-0.887	0.988	-0.569	-1.366	0.006
82	A	87	LEU	0	-0.007	-0.016	4.827	-0.035	0.042	-0.001	-0.005	-0.072	0.000
83	A	88	ASP	-1	-0.832	-0.928	5.405	-0.234	-0.234	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	0.005	5.095	0.145	0.235	-0.001	-0.003	-0.086	0.000
85	A	90	PHE	0	-0.005	0.001	7.164	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.009	-0.036	10.189	0.241	0.241	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.001	0.006	12.996	-0.129	-0.129	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.030	0.001	15.807	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.961	0.963	17.848	-0.340	-0.340	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.036	0.025	20.628	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.087	0.041	19.632	0.062	0.062	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.933	-0.977	20.990	0.460	0.460	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.971	-0.979	21.045	0.566	0.566	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.110	-0.034	13.041	0.101	0.101	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.018	-0.039	16.854	0.061	0.061	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.929	-0.953	12.735	1.676	1.676	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	0.009	7.983	-0.239	-0.239	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.022	0.007	6.802	0.738	0.738	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.008	2.448	-2.611	-0.664	1.794	-1.283	-2.458	0.012
100	A	105	VAL	0	0.018	0.015	2.528	-5.905	-3.574	1.624	-1.426	-2.529	-0.014
101	A	106	THR	0	-0.003	-0.009	2.478	-3.692	-0.254	4.877	-1.986	-6.329	0.007
102	A	107	HIS	0	0.095	0.034	4.353	-0.560	0.107	0.002	-0.076	-0.593	0.000
103	A	108	LEU	0	-0.072	-0.036	2.348	-10.162	-5.376	3.592	-2.735	-5.643	-0.010
104	A	109	MET	0	-0.003	-0.006	1.882	-7.542	-13.922	19.123	-5.486	-7.257	0.034
105	A	110	GLY	0	0.061	0.045	1.669	-28.935	-36.134	21.207	-7.405	-6.603	-0.081
106	A	111	ALA	0	-0.026	-0.019	2.672	-6.612	-3.442	1.186	-1.658	-2.697	-0.019
107	A	112	ASP	-1	-0.834	-0.911	2.503	-3.715	-3.040	1.668	-0.214	-2.129	-0.006
108	A	113	LEU	0	0.061	0.016	3.663	1.009	1.079	0.027	0.062	-0.159	0.000
109	A	114	ASN	0	-0.017	-0.015	6.858	0.640	0.640	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.076	-0.037	4.551	-0.818	-0.615	-0.001	-0.006	-0.197	0.000
111	A	116	ILE	0	0.016	0.016	7.459	0.509	0.509	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.023	0.018	9.965	0.437	0.437	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.978	1.008	11.474	1.535	1.535	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.074	-0.026	13.159	0.186	0.186	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.100	-0.061	15.085	0.142	0.142	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.921	0.954	16.842	0.502	0.502	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.022	0.023	13.382	-0.073	-0.073	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.037	-0.043	18.117	0.135	0.135	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.781	-0.902	19.532	-0.899	-0.899	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.862	-0.928	20.526	-1.288	-1.288	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.073	0.054	15.864	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.025	-0.015	16.193	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.014	0.011	17.609	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.047	14.446	0.019	0.019	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.006	10.922	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.037	-0.034	14.309	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.025	-0.018	16.697	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.039	0.019	13.040	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.028	-0.004	12.222	0.018	0.018	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.010	14.526	0.146	0.146	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.820	0.918	17.117	1.602	1.602	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.005	-0.004	13.994	0.045	0.045	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.049	13.990	0.135	0.135	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.864	0.924	15.913	0.887	0.887	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.059	0.048	11.970	0.060	0.060	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.028	0.021	10.799	0.112	0.112	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.090	-0.060	14.394	0.095	0.095	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.078	-0.021	17.601	0.074	0.074	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.029	0.016	15.407	0.042	0.042	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.957	-0.981	17.437	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.060	-0.014	11.861	0.122	0.122	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.053	-0.030	15.363	-0.075	-0.075	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.016	-0.027	8.839	0.108	0.108	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.881	0.904	12.355	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.864	-0.939	11.085	1.493	1.493	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.049	0.039	11.379	0.094	0.094	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.884	0.933	8.656	-1.413	-1.413	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.070	0.031	9.231	-0.235	-0.235	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.000	-0.008	5.725	-0.692	-0.692	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.097	-0.037	5.101	0.251	0.392	-0.001	-0.006	-0.133	0.000
151	A	156	LEU	0	-0.045	-0.011	6.497	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.021	0.010	3.150	-1.453	-0.784	0.108	-0.140	-0.638	0.000
153	A	158	VAL	0	0.001	0.010	4.090	1.544	1.763	0.000	-0.017	-0.202	0.000
154	A	159	ASN	0	-0.053	-0.021	5.200	-2.590	-2.590	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.917	-0.985	7.642	-6.785	-6.785	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.937	-0.952	10.528	-2.388	-2.388	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.083	-0.061	10.280	0.341	0.341	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.903	10.975	-2.540	-2.540	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.026	-0.018	8.603	-0.834	-0.834	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.929	6.207	4.547	4.547	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.001	0.005	7.476	-0.263	-0.263	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.000	-0.022	3.303	-3.062	-0.517	0.454	-0.536	-2.463	0.003
163	A	168	ASP	-1	-0.933	-0.979	4.239	5.334	5.565	-0.001	-0.010	-0.221	0.000
164	A	169	PHE	0	0.038	0.032	5.893	0.078	0.078	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.032	0.014	8.524	0.079	0.079	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.032	-0.011	5.926	0.098	0.098	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.022	-0.013	10.450	-0.104	-0.104	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.883	0.917	12.892	-1.573	-1.573	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.032	0.053	10.275	0.479	0.479	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.113	-0.064	14.460	-0.268	-0.268	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.885	-0.951	17.429	0.868	0.868	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.932	-0.971	19.584	1.033	1.033	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.844	-0.918	13.415	2.343	2.343	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.026	0.005	15.899	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.022	-0.005	17.858	-0.191	-0.191	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.018	20.027	0.041	0.041	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.013	-0.011	19.973	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.012	0.015	15.772	0.032	0.032	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.052	0.011	13.205	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.065	-0.057	11.643	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.826	0.898	13.812	-0.500	-0.500	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.025	0.004	15.937	-0.097	-0.097	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.047	-0.063	14.066	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.922	0.987	15.080	-0.796	-0.796	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.032	18.913	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.033	0.015	22.136	0.075	0.075	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.740	-0.846	24.133	0.066	0.066	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.009	0.004	18.765	0.035	0.035	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.087	-0.023	21.602	0.078	0.078	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.020	-0.023	22.511	0.043	0.043	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.053	-0.016	24.171	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.007	-0.011	26.505	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.024	27.188	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.012	0.017	24.098	0.054	0.054	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.018	0.041	18.730	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.077	0.029	22.949	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.081	0.007	19.568	0.013	0.013	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.000	0.012	19.824	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.054	-0.024	18.128	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.688	-0.841	15.842	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.009	0.000	18.108	-0.096	-0.096	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	-0.001	20.582	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.012	15.943	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.011	16.294	-0.084	-0.084	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.028	0.020	17.483	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.072	-0.033	17.990	0.024	0.024	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.012	12.481	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.016	15.804	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.004	18.173	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.833	-0.878	14.469	-0.607	-0.607	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.029	-0.015	12.793	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.002	0.013	16.654	0.006	0.006	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.106	-0.071	20.062	0.063	0.063	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.032	0.018	17.248	0.060	0.060	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.864	0.929	17.792	0.419	0.419	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.036	0.030	16.640	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.018	18.575	0.032	0.032	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.019	20.571	0.035	0.035	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.013	0.012	20.229	0.059	0.059	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.017	0.008	21.394	0.018	0.018	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.027	-0.043	22.418	0.048	0.048	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.863	-0.936	23.684	0.395	0.395	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.049	0.025	21.654	-0.094	-0.094	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.003	0.003	25.003	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.878	-0.936	26.844	0.137	0.137	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.038	-0.012	20.410	0.006	0.006	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.032	-0.001	25.562	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.966	0.975	27.964	-0.205	-0.205	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.012	0.004	25.033	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.015	0.012	23.802	-0.038	-0.038	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.020	27.859	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.926	0.979	30.776	0.045	0.045	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.013	0.010	26.507	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.027	-0.021	28.313	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.016	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.005	-0.002	33.711	0.010	0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	0.004	33.938	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.035	0.025	36.015	0.004	0.004	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.018	38.721	0.011	0.011	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.907	-0.960	37.519	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.053	0.028	31.655	0.006	0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.017	0.003	35.000	0.018	0.018	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.897	0.950	37.092	0.008	0.008	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.780	0.849	32.830	0.049	0.049	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.060	0.005	31.874	0.015	0.015	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.047	0.018	31.300	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.019	-0.006	31.760	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.822	-0.920	33.734	0.141	0.141	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.015	-0.005	34.447	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.047	0.023	31.665	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.825	0.923	33.521	-0.147	-0.147	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.019	-0.017	36.216	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.061	0.035	32.029	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.006	0.027	31.633	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.006	-0.012	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.085	-0.054	37.466	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.069	-0.035	33.606	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.015	-0.014	38.292	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.015	-0.011	38.839	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.018	34.302	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.008	0.024	37.546	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.940	32.183	0.215	0.215	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.029	-0.002	32.330	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.006	-0.013	33.787	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.092	0.024	27.203	0.007	0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.028	30.006	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.030	-0.023	32.067	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.010	27.216	0.013	0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.020	23.467	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.024	0.010	27.651	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.045	-0.024	28.428	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.005	25.928	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.013	-0.005	26.345	0.089	0.089	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.005	28.032	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.002	0.011	28.196	0.021	0.021	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.029	24.188	0.000	0.000	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.015	-0.011	25.832	0.016	0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.815	-0.901	28.114	-0.371	-0.371	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.001	22.740	0.028	0.028	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.016	21.991	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.937	-0.973	25.577	-0.250	-0.250	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.948	27.913	0.387	0.387	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.010	21.086	0.004	0.004	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.056	-0.013	22.478	0.048	0.048	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.000	0.009	26.096	0.034	0.034	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	0.001	28.153	0.014	0.014	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.839	-0.907	29.199	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.043	0.020	25.896	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.827	-0.881	27.443	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.789	0.879	29.937	0.083	0.083	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.679	0.804	23.704	0.088	0.088	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.016	25.108	0.005	0.005	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.062	0.008	23.982	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.023	20.095	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.018	0.009	22.147	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.009	-0.006	24.506	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.025	-0.018	23.365	0.002	0.002	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.024	-0.014	20.691	-0.017	-0.017	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.023	0.034	24.525	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.102	-0.045	26.458	0.008	0.008	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.002	27.550	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.079	-0.072	21.319	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	0.005	20.211	-0.053	-0.053	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	0.000	24.676	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.098	-0.042	23.560	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.014	-0.017	20.149	-0.076	-0.076	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.096	-0.039	23.456	0.026	0.026	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.828	-0.919	25.108	-0.765	-0.765	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.061	-0.026	25.624	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.982	26.220	-0.604	-0.604	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.867	-0.920	22.110	-1.214	-1.214	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.810	-0.899	20.852	-1.007	-1.007	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.003	0.030	17.900	0.100	0.100	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.042	-0.029	19.047	-0.027	-0.027	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.006	-0.023	15.498	-0.042	-0.042	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.913	-0.948	16.936	-0.545	-0.545	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.026	17.454	0.007	0.007	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.013	0.015	12.679	0.004	0.004	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.851	-0.892	17.071	0.090	0.090	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.040	0.007	16.373	0.087	0.087	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.042	-0.039	18.083	0.073	0.073	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.035	-0.023	13.955	0.037	0.037	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.708	-0.819	15.330	0.687	0.687	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.084	-0.026	19.342	0.051	0.051	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.957	0.991	20.955	-0.283	-0.283	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.938	-0.974	22.420	0.505	0.505	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.013	-0.007	20.875	-0.043	-0.043	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.010	-0.005	23.883	0.060	0.060	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.025	-0.018	20.626	0.010	0.010	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.942	20.852	0.625	0.625	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.868	-0.927	21.868	0.400	0.400	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.031	-0.019	17.574	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.869	0.939	17.182	-0.667	-0.667	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.006	17.323	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.008	0.002	17.483	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.027	12.012	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.004	13.529	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.918	15.495	0.205	0.205	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.885	-0.910	11.962	-0.055	-0.055	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.035	-0.011	10.363	-0.080	-0.080	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.049	-0.018	12.000	-0.099	-0.099	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.046	-0.034	14.769	-0.081	-0.081	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.008	8.222	-0.037	-0.037	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.008	12.240	0.029	0.029	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.040	10.671	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.920	-0.949	9.725	-1.124	-1.124	0.000	0.000	0.000	0.000

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