FMO DATABASE

FMODB ID: XYV2P

Calculation Name: 3FLQ-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 891

PDB ID: 3FLQ

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
LigandResidueName	891
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5768650.632931
FMO2-HF: Nuclear repulsion	5627889.085684
FMO2-HF: Total energy	-140761.547247
FMO2-MP2: Total energy	-141171.48221

3D Structure

Snapshot

Ligand structure

891

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.
-128.424	-92.917	60.784	-32.144	-64.147	-0.054

Interactive mode: IFIE and PIEDA for fragment #347(A:361:891)

Summations of interaction energy for fragment #347(A:361:891)

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.
-128.424	-92.917	60.784	-32.144	-64.147	0.054

Interaction energy analysis for fragmet #347(A:361:891)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.031

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	0.903	15.297	-0.111	-0.111	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.076	0.056	18.359	0.058	0.058	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.024	0.016	13.014	-0.063	-0.063	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.032	-0.025	14.438	0.002	0.002	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.955	0.966	15.980	-0.421	-0.421	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.020	14.970	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.988	-0.975	15.395	0.676	0.676	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.030	0.014	11.171	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.033	0.021	8.344	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.936	0.959	12.235	-0.397	-0.397	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.013	0.005	13.170	0.138	0.138	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.017	-0.001	14.911	-0.092	-0.092	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.047	-0.032	6.324	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.918	-0.973	12.931	0.370	0.370	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.015	0.013	9.913	0.101	0.101	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.034	-0.006	11.152	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.867	-0.956	13.599	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.779	0.892	11.900	0.398	0.398	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.034	-0.030	8.895	-0.187	-0.187	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.015	-0.003	12.184	0.120	0.120	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.021	13.122	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.013	0.020	10.116	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.011	-0.008	8.525	0.098	0.098	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.005	-0.006	7.946	0.114	0.114	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.002	3.382	-1.802	-0.719	0.042	-0.200	-0.925	0.000
26	A	31	GLY	0	0.024	0.014	4.243	-2.005	-1.775	0.000	-0.036	-0.194	0.000
27	A	32	SER	0	-0.017	-0.009	5.179	1.557	1.613	-0.001	-0.002	-0.052	0.000
28	A	33	GLY	0	0.035	0.021	6.999	-0.837	-0.837	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.043	0.045	8.264	0.064	0.064	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.054	-0.067	1.940	-19.161	-17.730	6.068	-3.104	-4.395	0.038
31	A	36	GLY	0	0.001	0.030	6.681	-1.836	-1.836	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.029	-0.011	5.889	2.657	2.657	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.020	-0.005	2.186	-5.214	-2.933	5.778	-2.246	-5.813	0.027
34	A	39	CYS	0	-0.066	-0.015	5.158	-2.670	-2.670	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.031	0.025	5.136	0.190	0.190	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.020	0.006	7.045	0.328	0.328	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.020	-0.003	9.649	-0.374	-0.374	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.695	-0.813	10.207	-0.484	-0.484	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.044	-0.034	12.197	0.003	0.003	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.906	0.952	14.607	0.306	0.306	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.003	-0.017	11.979	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.022	0.004	14.965	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.014	9.638	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.973	7.582	3.241	3.241	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.009	-0.004	5.991	-0.142	-0.142	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.022	-0.011	2.717	-2.146	-0.061	2.069	-1.363	-2.790	0.008
47	A	52	VAL	0	0.006	0.001	2.936	-5.224	-2.937	0.259	-1.034	-1.512	-0.008
48	A	53	LYS	1	0.813	0.861	2.366	-17.767	-12.187	2.699	-2.653	-5.626	0.022
49	A	54	LYS	1	0.923	0.984	3.955	-4.180	-3.845	0.010	-0.092	-0.253	0.000
50	A	55	LEU	0	0.007	0.001	6.874	1.008	1.008	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.014	-0.018	9.400	-0.613	-0.613	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.918	0.942	12.197	-1.847	-1.847	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.069	0.051	12.292	0.009	0.009	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.048	0.004	14.001	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.030	-0.004	16.761	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.045	0.018	19.090	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.090	0.044	19.234	0.094	0.094	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.000	0.002	17.162	0.043	0.043	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.042	-0.030	14.596	0.242	0.242	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.055	0.037	14.467	0.174	0.174	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.833	0.918	14.991	-0.855	-0.855	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.823	0.914	8.476	-4.125	-4.125	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.006	-0.005	10.358	0.254	0.254	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.026	10.043	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.788	0.852	11.027	-1.418	-1.418	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.816	-0.859	4.399	5.096	5.363	0.001	-0.024	-0.244	0.000
67	A	72	LEU	0	-0.012	0.003	6.622	-0.455	-0.455	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.865	0.910	8.038	-0.779	-0.779	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.005	-0.008	7.919	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.007	-0.011	2.425	-2.015	-0.832	1.239	-0.622	-1.800	-0.001
71	A	76	LYS	1	0.781	0.861	6.003	-0.438	-0.438	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.061	-0.026	9.031	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.079	-0.016	7.822	0.075	0.075	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.946	0.963	9.683	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.094	0.050	11.603	0.063	0.063	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.833	-0.906	11.918	-0.248	-0.248	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.004	0.004	12.131	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.033	-0.008	8.375	0.342	0.342	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.058	-0.016	2.731	-1.394	-0.979	2.300	-0.518	-2.197	0.001
80	A	85	GLY	0	0.067	0.039	6.376	0.071	0.071	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.067	-0.026	2.683	-1.732	-0.667	0.441	-0.433	-1.073	0.004
82	A	87	LEU	0	-0.001	-0.009	4.897	-0.087	-0.003	-0.001	-0.004	-0.080	0.000
83	A	88	ASP	-1	-0.836	-0.917	5.464	0.006	0.006	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.027	0.002	5.212	0.167	0.253	-0.001	-0.003	-0.082	0.000
85	A	90	PHE	0	-0.008	0.002	7.332	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.001	-0.018	10.225	0.208	0.208	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.009	0.003	12.997	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.041	0.000	15.739	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.958	0.966	18.058	-0.315	-0.315	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.023	0.018	20.840	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.068	0.034	19.704	0.058	0.058	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.919	-0.982	21.113	0.482	0.482	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.967	-0.976	21.386	0.505	0.505	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.139	-0.046	13.242	0.083	0.083	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.012	-0.021	16.909	0.055	0.055	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.940	-0.956	12.651	1.667	1.667	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	-0.006	7.956	-0.226	-0.226	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.012	0.006	6.852	0.699	0.699	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.001	2.504	-2.665	-0.599	1.383	-1.165	-2.285	0.010
100	A	105	VAL	0	0.008	0.013	2.507	-5.557	-3.350	1.723	-1.408	-2.521	-0.015
101	A	106	THR	0	-0.006	-0.006	2.286	-3.840	-0.184	5.381	-2.306	-6.731	0.001
102	A	107	HIS	0	0.111	0.037	4.193	-0.715	-0.057	0.005	-0.064	-0.598	0.000
103	A	108	LEU	0	-0.082	-0.037	2.596	-8.656	-3.503	1.821	-2.384	-4.590	-0.003
104	A	109	MET	0	0.034	0.010	1.949	-11.360	-14.762	17.500	-5.484	-8.614	0.034
105	A	110	GLY	0	0.011	0.008	1.898	-25.834	-26.141	10.580	-4.699	-5.574	-0.072
106	A	111	ALA	0	-0.018	-0.012	3.161	-7.396	-5.644	0.281	-0.823	-1.210	-0.006
107	A	112	ASP	-1	-0.797	-0.886	2.544	1.972	3.821	0.997	-0.767	-2.078	0.008
108	A	113	LEU	0	0.046	0.007	3.914	-3.192	-2.979	0.019	-0.077	-0.155	0.001
109	A	114	ASN	0	-0.018	-0.016	6.985	-0.579	-0.579	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.093	-0.049	5.000	-1.494	-1.352	-0.001	-0.001	-0.141	0.000
111	A	116	ILE	0	0.018	0.018	8.207	-0.259	-0.259	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.006	0.012	10.350	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.938	0.977	12.024	0.969	0.969	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.086	-0.048	13.707	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.053	-0.016	16.289	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.938	0.967	17.309	0.127	0.127	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.022	0.030	13.761	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.009	-0.011	18.430	0.047	0.047	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.760	-0.886	20.071	0.021	0.021	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.844	-0.923	21.387	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.060	0.030	15.490	0.045	0.045	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.042	-0.023	16.760	0.077	0.077	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.001	0.003	17.941	0.066	0.066	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.043	15.406	0.086	0.086	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.013	-0.010	11.428	0.084	0.084	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.018	-0.027	14.606	0.131	0.131	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.012	0.000	16.710	0.054	0.054	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.028	0.012	13.732	0.018	0.018	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.046	-0.013	12.356	0.056	0.056	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.001	-0.013	14.813	0.011	0.011	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.814	0.910	17.556	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.015	0.003	14.617	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.032	14.597	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.854	0.915	16.620	-0.161	-0.161	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.043	0.038	12.398	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.018	0.010	11.199	0.004	0.004	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.095	-0.079	14.899	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.073	-0.023	18.078	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.010	15.725	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.956	-0.982	17.644	0.396	0.396	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.068	-0.019	12.021	0.065	0.065	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.037	-0.037	15.317	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.020	-0.015	8.769	-0.133	-0.133	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.845	0.907	12.663	-0.808	-0.808	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.880	-0.954	11.350	2.038	2.038	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.046	0.037	11.645	0.224	0.224	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.932	0.961	8.798	-2.114	-2.114	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.080	0.033	9.182	0.420	0.420	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.020	-0.015	5.486	0.631	0.631	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.106	-0.042	4.337	0.653	0.768	-0.001	-0.016	-0.098	0.000
151	A	156	LEU	0	-0.028	-0.006	6.385	-0.265	-0.265	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.028	0.018	3.246	-0.330	0.819	0.111	-0.313	-0.948	0.003
153	A	158	VAL	0	-0.035	-0.002	4.787	-2.015	-1.909	-0.001	-0.011	-0.094	0.000
154	A	159	ASN	0	-0.038	-0.001	6.387	-0.854	-0.854	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.902	-0.977	8.516	-2.388	-2.388	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.932	-0.947	11.335	-0.813	-0.813	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.083	-0.064	11.621	0.188	0.188	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.850	-0.919	11.874	-0.293	-0.293	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.061	-0.031	9.180	0.137	0.137	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.849	0.902	7.099	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.017	-0.013	7.944	1.026	1.026	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.008	-0.017	3.260	-1.926	-0.737	0.086	-0.267	-1.009	0.002
163	A	168	ASP	-1	-0.920	-0.947	4.238	5.873	6.079	-0.001	-0.011	-0.193	0.000
164	A	169	PHE	0	0.063	0.020	4.650	-0.208	-0.093	-0.001	-0.006	-0.109	0.000
165	A	170	GLY	0	0.015	-0.004	5.817	0.162	0.162	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.010	0.002	4.470	0.115	0.287	-0.001	-0.008	-0.163	0.000
167	A	172	ALA	0	-0.076	-0.058	8.400	-0.595	-0.595	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.914	0.966	11.240	-1.877	-1.877	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.001	0.012	10.871	-0.177	-0.177	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.037	-0.014	14.769	-0.243	-0.243	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.882	-0.956	17.796	0.813	0.813	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.952	-0.964	19.553	0.714	0.714	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.819	-0.898	14.179	1.862	1.862	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.032	0.022	16.476	0.015	0.015	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.047	-0.023	18.837	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.029	0.020	20.338	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	-0.009	19.816	0.034	0.034	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.008	0.012	15.853	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.070	0.017	12.415	0.045	0.045	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.119	-0.098	12.221	0.052	0.052	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.834	0.893	13.973	-0.439	-0.439	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.005	15.660	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.052	-0.077	13.530	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.925	0.988	16.563	-1.026	-1.026	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.056	0.022	18.938	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.020	0.006	22.264	0.031	0.031	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.773	-0.893	24.566	0.493	0.493	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	0.006	18.953	0.008	0.008	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.013	22.119	0.044	0.044	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.018	-0.025	23.262	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.049	-0.016	24.165	0.004	0.004	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.001	-0.010	26.686	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.014	-0.014	27.787	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.002	0.011	23.581	0.049	0.049	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.026	0.024	19.163	0.005	0.005	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.068	0.041	22.973	0.034	0.034	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.083	0.016	19.945	0.023	0.023	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.011	-0.008	20.257	0.035	0.035	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.038	-0.017	18.569	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.699	-0.832	16.236	0.888	0.888	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.018	-0.001	18.490	0.024	0.024	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.004	0.003	20.251	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.014	15.792	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.011	0.013	16.241	0.013	0.013	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.034	0.018	17.477	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.076	-0.035	17.837	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.010	0.010	12.823	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.021	15.650	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.011	-0.014	17.990	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.825	-0.863	14.484	0.252	0.252	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.008	-0.004	12.751	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.022	0.018	16.651	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.114	-0.064	20.107	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.019	0.009	17.584	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.862	0.923	18.222	0.116	0.116	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.038	0.026	16.891	0.016	0.016	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.016	0.021	18.737	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.019	20.621	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.013	20.123	0.053	0.053	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.007	0.002	21.211	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.044	-0.062	21.898	0.028	0.028	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.851	-0.927	23.755	0.324	0.324	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.066	0.019	22.630	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.030	-0.008	25.289	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.842	-0.901	26.312	0.198	0.198	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.038	0.003	20.283	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.000	0.006	25.265	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.964	0.978	27.803	-0.234	-0.234	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.004	0.006	24.782	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.007	0.000	23.531	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.018	27.416	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.937	0.975	30.846	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.004	0.007	26.318	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.019	-0.030	28.074	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.003	0.017	31.114	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.007	-0.007	33.390	0.015	0.015	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	0.006	33.837	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.035	0.024	35.794	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.022	-0.013	38.654	0.011	0.011	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.946	-0.984	38.036	0.203	0.203	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.025	31.890	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.034	0.011	35.278	0.016	0.016	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.954	37.137	-0.186	-0.186	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.775	0.861	33.090	-0.259	-0.259	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.057	0.001	32.359	0.022	0.022	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.034	0.012	31.884	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.022	-0.001	31.645	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.896	-0.967	33.718	0.246	0.246	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.004	0.003	35.063	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.029	0.017	32.294	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.940	0.977	34.277	-0.282	-0.282	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.027	-0.016	36.786	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.058	0.029	32.273	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.005	0.018	32.160	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.042	-0.031	36.104	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.084	-0.045	37.905	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.055	-0.017	33.867	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.013	-0.013	38.267	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.003	-0.007	38.377	0.008	0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.015	-0.011	33.904	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.018	37.399	0.010	0.010	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.853	0.911	32.006	-0.136	-0.136	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.033	-0.003	32.256	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.008	-0.003	33.398	0.008	0.008	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.127	0.043	26.902	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.031	29.963	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.043	-0.025	32.081	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.018	27.301	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.022	23.468	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.024	0.010	27.670	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.047	-0.025	28.446	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	0.006	25.925	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.031	0.001	26.497	0.009	0.009	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.008	28.080	0.021	0.021	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.011	28.534	0.017	0.017	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.060	0.030	24.127	0.021	0.021	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.051	-0.027	25.728	0.029	0.029	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.826	-0.905	27.984	0.134	0.134	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.022	0.007	22.913	0.019	0.019	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.010	-0.019	21.809	0.031	0.031	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.908	-0.952	25.293	0.147	0.147	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.862	0.944	27.907	-0.138	-0.138	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.020	21.069	0.029	0.029	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.014	22.217	0.034	0.034	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.004	0.014	25.944	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.003	-0.001	28.138	0.030	0.030	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.841	-0.914	29.253	0.300	0.300	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.037	0.020	26.194	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.820	-0.895	28.090	0.300	0.300	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.896	30.489	-0.219	-0.219	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.706	0.846	24.160	-0.440	-0.440	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.011	0.014	25.091	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.057	0.007	24.715	0.031	0.031	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.024	20.791	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.003	0.003	22.833	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.010	-0.008	24.981	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.009	23.513	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.020	-0.007	21.054	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.022	0.029	24.644	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.109	-0.054	26.540	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	-0.008	27.653	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.063	21.465	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	0.006	20.471	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	-0.004	25.000	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.108	-0.059	24.351	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.025	-0.022	21.140	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.096	-0.048	24.116	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.820	-0.912	25.545	-0.054	-0.054	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.075	-0.028	26.020	0.011	0.011	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.968	-0.979	26.436	0.015	0.015	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.898	-0.938	22.833	-0.089	-0.089	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.808	-0.896	21.389	0.114	0.114	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.013	0.036	18.523	0.028	0.028	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.027	19.504	0.033	0.033	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.010	15.827	-0.034	-0.034	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.914	-0.949	17.163	0.102	0.102	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.005	-0.023	17.638	0.029	0.029	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.007	0.009	12.606	0.003	0.003	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.847	-0.901	17.041	0.430	0.430	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.054	0.013	16.435	0.079	0.079	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.028	-0.025	18.083	0.047	0.047	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.025	-0.017	13.882	0.008	0.008	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.709	-0.826	15.320	1.041	1.041	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.068	-0.008	19.234	0.027	0.027	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.949	0.992	20.533	-0.557	-0.557	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.919	-0.959	22.484	0.654	0.654	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.025	-0.023	20.751	-0.042	-0.042	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.010	-0.001	23.712	0.050	0.050	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.010	-0.016	20.329	0.027	0.027	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.860	-0.941	20.692	0.718	0.718	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.885	-0.934	21.816	0.522	0.522	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.026	-0.015	17.380	0.014	0.014	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.982	17.050	-0.749	-0.749	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.046	0.007	17.310	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.016	0.004	17.426	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.047	11.944	0.035	0.035	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.002	13.462	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.842	-0.923	15.456	0.426	0.426	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.906	-0.929	11.944	0.413	0.413	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.007	10.398	-0.036	-0.036	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.047	-0.019	12.034	-0.086	-0.086	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.045	-0.029	14.889	-0.065	-0.065	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.053	-0.014	8.484	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.008	12.387	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.037	11.031	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.911	-0.943	9.831	-0.357	-0.357	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:891)