FMO DATABASE

FMODB ID: X6MZP

Calculation Name: 3HV4-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea

ligand 3-letter code: L51

PDB ID: 3HV4

Chain ID: B

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

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
LigandResidueName	L51
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5773167.997219
FMO2-HF: Nuclear repulsion	5632603.632683
FMO2-HF: Total energy	-140564.364535
FMO2-MP2: Total energy	-140975.038067

3D Structure

Snapshot

Ligand structure

L51

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.
-134.189	-92.245	99.973	-41.966	-99.955	0.021

Interactive mode: IFIE and PIEDA for fragment #347(B:361:L51)

Summations of interaction energy for fragment #347(B:361:L51)

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.
-134.189	-92.245	99.973	-41.966	-99.955	-0.021

Interaction energy analysis for fragmet #347(B:361:L51)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.047

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	B	6	PRO	1	0.854	0.905	15.892	0.204	0.204	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.096	0.057	18.978	-0.041	-0.041	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.048	0.018	13.697	0.033	0.033	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.032	-0.014	14.943	0.002	0.002	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.955	0.979	17.168	0.296	0.296	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.042	0.001	15.635	-0.013	-0.013	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-1.002	-1.003	17.469	-0.302	-0.302	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.034	0.023	12.447	0.055	0.055	0.000	0.000	0.000	0.000
9	B	14	ASN	0	0.020	0.011	11.277	-0.118	-0.118	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.942	0.967	14.158	0.244	0.244	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.015	0.004	13.470	-0.098	-0.098	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.009	0.007	15.569	0.082	0.082	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.013	-0.015	7.781	-0.072	-0.072	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.941	-0.980	13.687	-0.278	-0.278	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.009	0.010	10.983	-0.101	-0.101	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.028	-0.006	11.863	0.045	0.045	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.879	-0.963	14.552	0.106	0.106	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.801	0.934	13.005	-0.072	-0.072	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.019	-0.023	10.113	0.129	0.129	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.006	0.002	13.090	-0.094	-0.094	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.034	-0.036	13.284	0.187	0.187	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.036	0.010	10.373	0.170	0.170	0.000	0.000	0.000	0.000
23	B	28	SER	0	0.006	0.016	8.436	-0.350	-0.350	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.038	-0.033	7.929	0.586	0.586	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.017	-0.006	3.074	-1.785	-0.186	0.979	-0.584	-1.994	0.007
26	B	31	GLY	0	0.049	0.034	3.210	-4.869	-3.168	0.138	-0.827	-1.011	0.000
27	B	32	SER	0	0.013	-0.002	4.165	0.695	0.840	0.001	-0.004	-0.142	0.000
28	B	33	GLY	0	0.043	0.028	7.002	-0.514	-0.514	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.064	-0.035	9.076	0.093	0.093	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.047	-0.034	3.820	0.166	0.502	0.001	-0.028	-0.309	0.000
31	B	36	GLY	0	0.026	0.001	6.811	-0.607	-0.607	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.033	0.009	6.722	-0.219	-0.219	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.015	0.010	2.333	-4.798	-1.322	2.010	-1.253	-4.233	0.014
34	B	39	CYS	0	-0.059	-0.008	5.539	-0.502	-0.502	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.045	0.023	5.452	0.706	0.706	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.017	-0.009	6.808	-0.927	-0.927	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.042	-0.015	9.277	0.257	0.257	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.705	-0.831	10.936	0.245	0.245	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.014	-0.009	12.663	-0.056	-0.056	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.898	0.958	15.570	-0.109	-0.109	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.022	-0.059	12.912	0.007	0.007	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.045	-0.012	14.644	0.005	0.005	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.030	0.023	9.586	0.085	0.085	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.947	0.969	7.724	-1.562	-1.562	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.001	-0.010	5.727	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.002	0.002	2.690	-1.499	0.083	3.612	-1.616	-3.579	0.013
47	B	52	VAL	0	-0.002	0.003	3.754	-3.325	-2.465	0.013	-0.260	-0.613	-0.001
48	B	53	LYS	1	0.877	0.927	2.375	9.475	15.078	3.319	-2.672	-6.250	0.032
49	B	54	LYS	1	0.920	0.988	4.376	-0.668	-0.472	0.001	-0.037	-0.160	0.000
50	B	55	LEU	0	0.016	0.006	5.327	-0.023	-0.023	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.019	0.000	8.307	0.689	0.689	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.889	0.917	9.291	0.795	0.795	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.044	0.041	8.420	0.088	0.088	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.038	0.007	9.123	0.064	0.064	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.025	0.020	11.930	0.114	0.114	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.002	0.001	10.920	0.103	0.103	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.102	0.047	11.442	-0.073	-0.073	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.018	0.003	7.038	-0.018	-0.018	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.113	-0.053	6.649	0.126	0.126	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.071	0.041	6.580	-0.286	-0.286	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.843	0.926	6.220	-0.149	-0.149	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.883	0.947	2.617	-0.464	0.626	1.042	-0.474	-1.657	0.005
63	B	68	THR	0	0.003	0.009	2.993	-2.129	-1.270	0.460	-0.373	-0.945	-0.008
64	B	69	TYR	0	0.037	0.030	5.342	-0.459	-0.399	-0.001	-0.004	-0.055	0.000
65	B	70	ARG	1	0.949	0.969	2.639	-5.269	-2.872	1.590	-0.918	-3.070	0.003
66	B	71	GLU	-1	-0.751	-0.842	1.609	-48.225	-68.539	50.026	-14.947	-14.765	-0.101
67	B	72	LEU	0	-0.005	0.013	3.409	-0.400	-0.847	0.123	1.023	-0.699	0.001
68	B	73	ARG	1	0.917	0.955	7.047	0.827	0.827	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.009	0.001	2.045	-1.812	-0.257	2.529	-0.763	-3.321	-0.004
70	B	75	LEU	0	0.015	-0.019	2.419	-2.947	-1.321	6.827	-1.569	-6.883	0.005
71	B	76	LYS	1	0.847	0.939	5.479	1.445	1.445	0.000	0.000	0.000	0.000
72	B	77	HIS	0	-0.111	-0.066	7.373	0.171	0.171	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.080	-0.013	2.592	-0.725	0.164	0.672	-0.232	-1.329	0.000
74	B	79	LYS	1	0.885	0.930	6.011	0.125	0.125	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.118	0.061	7.311	0.037	0.037	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.838	-0.912	8.605	0.730	0.730	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.018	-0.013	8.681	0.043	0.043	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.032	-0.011	3.015	-0.665	0.095	0.285	-0.157	-0.888	0.000
79	B	84	ILE	0	-0.047	-0.009	2.379	-3.621	-0.882	1.288	-0.849	-3.178	0.003
80	B	85	GLY	0	0.042	0.025	4.331	-0.821	-0.582	0.000	-0.026	-0.213	0.000
81	B	86	LEU	0	-0.044	-0.043	4.539	-0.179	0.042	-0.001	-0.008	-0.212	0.000
82	B	87	LEU	0	-0.015	-0.008	6.456	0.205	0.205	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.859	-0.921	6.960	-0.345	-0.345	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.013	0.014	6.632	-0.561	-0.561	0.000	0.000	0.000	0.000
85	B	90	PHE	0	0.003	0.001	8.520	0.292	0.292	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.034	-0.043	10.566	-0.144	-0.144	0.000	0.000	0.000	0.000
87	B	92	PRO	0	0.005	0.009	13.364	0.073	0.073	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.030	0.003	16.267	0.058	0.058	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.926	0.962	18.244	0.315	0.315	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.068	-0.040	21.020	0.038	0.038	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.062	0.031	17.803	-0.049	-0.049	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.896	-0.961	19.346	-0.407	-0.407	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.955	-0.962	21.041	-0.392	-0.392	0.000	0.000	0.000	0.000
94	B	99	PHE	0	0.024	0.025	12.687	-0.051	-0.051	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.086	-0.080	15.020	0.008	0.008	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.898	-0.938	13.079	-0.913	-0.913	0.000	0.000	0.000	0.000
97	B	102	VAL	0	-0.025	-0.026	8.340	0.098	0.098	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.033	0.015	7.080	-0.244	-0.244	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.001	-0.005	2.971	-1.526	-0.100	0.292	-0.383	-1.335	0.000
100	B	105	VAL	0	0.014	0.020	3.145	-1.330	0.001	0.102	-0.631	-0.803	-0.007
101	B	106	THR	0	0.007	0.009	2.510	-4.642	-1.336	2.072	-1.538	-3.840	-0.004
102	B	107	HIS	0	0.100	0.046	4.964	0.277	0.598	-0.001	-0.031	-0.289	0.000
103	B	108	LEU	0	-0.064	-0.021	2.636	-7.180	-2.826	1.825	-2.195	-3.985	0.003
104	B	109	MET	0	-0.008	-0.008	2.187	-9.183	-6.403	3.770	-2.051	-4.499	0.014
105	B	110	GLY	0	-0.021	-0.005	3.248	0.548	1.951	0.142	-0.436	-1.110	-0.003
106	B	111	ALA	0	0.010	0.012	5.199	-0.489	-0.411	-0.001	-0.003	-0.075	0.000
107	B	112	ASP	-1	-0.808	-0.904	7.178	0.205	0.205	0.000	0.000	0.000	0.000
108	B	113	LEU	0	0.032	0.004	8.664	-0.243	-0.243	0.000	0.000	0.000	0.000
109	B	114	ASN	0	-0.010	-0.013	11.423	-0.241	-0.241	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.036	-0.022	8.789	0.086	0.086	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.065	0.029	12.382	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.051	-0.015	15.075	-0.026	-0.026	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.851	0.928	13.935	0.269	0.269	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.029	0.001	16.904	-0.023	-0.023	0.000	0.000	0.000	0.000
115	B	120	GLN	0	0.049	0.025	18.851	-0.019	-0.019	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.901	0.959	21.578	-0.155	-0.155	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.023	-0.004	18.913	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	123	THR	0	0.036	0.019	23.214	-0.018	-0.018	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.765	-0.903	23.575	0.285	0.285	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.872	-0.926	22.968	0.370	0.370	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.015	-0.011	18.208	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.027	-0.021	19.059	0.047	0.047	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.059	-0.027	18.048	0.048	0.048	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.078	0.044	17.602	0.029	0.029	0.000	0.000	0.000	0.000
125	B	130	LEU	0	0.003	-0.002	14.500	0.058	0.058	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.034	-0.037	13.402	0.061	0.061	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.030	-0.026	13.370	0.057	0.057	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.039	0.007	11.599	0.093	0.093	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.047	-0.009	8.517	0.074	0.074	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.010	-0.006	8.713	0.049	0.049	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.845	0.915	10.908	-0.573	-0.573	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.034	0.010	6.954	-0.024	-0.024	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.037	-0.035	6.005	-0.033	-0.033	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.886	0.953	7.675	-0.392	-0.392	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.023	0.026	5.588	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.024	0.024	2.347	-1.363	-0.369	1.445	-0.331	-2.108	-0.003
137	B	142	HIS	0	-0.105	-0.066	5.585	-0.044	-0.044	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.071	-0.038	8.351	-0.091	-0.091	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.025	0.004	7.134	-0.093	-0.093	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.931	-0.958	9.279	0.520	0.520	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.068	-0.017	3.071	-0.404	0.200	0.092	-0.103	-0.593	0.000
142	B	147	ILE	0	-0.081	-0.056	6.224	-0.188	-0.188	0.000	0.000	0.000	0.000
143	B	148	HIS	0	0.031	0.006	2.428	-1.372	0.299	1.390	-0.645	-2.417	0.000
144	B	149	ARG	1	0.870	0.933	4.297	-1.852	-1.713	0.000	-0.003	-0.136	0.000
145	B	150	ASP	-1	-0.874	-0.938	6.020	-1.002	-1.002	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.074	0.049	5.826	-0.140	-0.140	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.894	0.930	7.817	0.798	0.798	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.036	0.010	9.295	0.157	0.157	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.018	0.002	7.779	0.332	0.332	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.032	-0.003	5.292	-0.617	-0.617	0.000	0.000	0.000	0.000
151	B	156	LEU	0	-0.057	-0.021	5.827	0.800	0.800	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.047	0.025	5.813	-0.212	-0.212	0.000	0.000	0.000	0.000
153	B	158	VAL	0	-0.039	-0.031	7.867	-0.201	-0.201	0.000	0.000	0.000	0.000
154	B	159	ASN	0	0.006	0.018	9.799	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.931	-0.991	11.023	1.103	1.103	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.895	-0.931	14.381	0.627	0.627	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.098	-0.026	14.670	-0.095	-0.095	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.899	-0.932	12.917	0.821	0.821	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.033	-0.023	8.538	0.197	0.197	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.884	0.954	6.604	-1.471	-1.471	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.028	-0.018	2.510	-0.336	0.132	0.707	-0.166	-1.010	0.000
162	B	167	LEU	0	-0.036	-0.029	2.040	-3.460	-0.492	5.293	-3.034	-5.228	0.006
163	B	168	ASP	-1	-0.896	-0.955	2.393	-10.206	-6.187	3.215	-0.348	-6.886	0.009
164	B	169	PHE	0	0.025	0.001	2.780	-11.720	-5.180	4.202	-2.709	-8.032	-0.005
165	B	170	GLY	0	-0.019	0.015	3.413	-4.057	-2.941	0.013	-0.411	-0.718	-0.003
166	B	171	LEU	0	0.010	-0.001	2.549	-2.329	-1.075	0.501	-0.370	-1.385	0.003
167	B	172	ALA	0	-0.006	-0.024	6.189	0.969	0.969	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.873	0.936	8.762	0.885	0.885	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.013	-0.012	8.805	0.189	0.189	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.003	0.008	8.112	0.172	0.172	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.798	-0.885	5.500	-2.895	-2.895	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.894	-0.956	5.173	-1.097	-1.097	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.972	-0.972	6.742	-0.519	-0.519	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.091	-0.046	9.318	0.179	0.179	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.058	-0.031	10.611	0.252	0.252	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.035	-0.021	10.388	-0.275	-0.275	0.000	0.000	0.000	0.000
177	B	182	TYR	0	0.013	0.004	8.585	0.282	0.282	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.017	-0.010	10.583	-0.020	-0.020	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.000	0.014	12.714	-0.026	-0.026	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.037	0.018	11.568	-0.015	-0.015	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.781	0.886	13.969	0.482	0.482	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.006	-0.018	16.640	0.040	0.040	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.049	-0.074	12.769	0.013	0.013	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.849	0.921	10.086	-0.120	-0.120	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.053	0.024	13.867	-0.035	-0.035	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.010	0.015	15.765	-0.033	-0.033	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.732	-0.853	16.392	0.293	0.293	0.000	0.000	0.000	0.000
188	B	193	ILE	0	0.004	0.000	12.162	-0.021	-0.021	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.105	-0.042	16.350	-0.050	-0.050	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.067	-0.021	18.985	-0.039	-0.039	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.062	-0.026	17.594	0.007	0.007	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.003	0.006	18.486	-0.024	-0.024	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.036	-0.025	17.672	0.013	0.013	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.012	0.029	16.647	0.059	0.059	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.020	-0.034	10.938	-0.054	-0.054	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.038	0.016	13.103	0.086	0.086	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.096	0.038	9.654	-0.052	-0.052	0.000	0.000	0.000	0.000
198	B	203	THR	0	0.021	0.020	10.679	0.079	0.079	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.061	-0.034	10.248	-0.049	-0.049	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.716	-0.837	6.941	1.470	1.470	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.002	0.005	10.157	-0.039	-0.039	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.019	-0.004	13.069	-0.057	-0.057	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.005	-0.016	11.001	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.004	0.012	10.721	-0.041	-0.041	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.062	0.028	13.063	-0.041	-0.041	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.088	-0.033	15.547	-0.048	-0.048	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.011	-0.003	10.852	-0.046	-0.046	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.022	0.025	15.319	-0.016	-0.016	0.000	0.000	0.000	0.000
209	B	214	ALA	0	-0.016	-0.012	17.476	-0.028	-0.028	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.853	-0.863	17.487	0.033	0.033	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.011	-0.004	15.829	-0.020	-0.020	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.004	0.008	19.948	-0.016	-0.016	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.123	-0.056	23.061	-0.028	-0.028	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.004	0.001	22.493	-0.017	-0.017	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.925	0.954	21.820	-0.064	-0.064	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.029	0.023	19.021	0.008	0.008	0.000	0.000	0.000	0.000
217	B	222	LEU	0	0.006	0.015	20.254	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	223	PHE	0	-0.017	-0.024	19.864	-0.012	-0.012	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.043	0.028	21.104	-0.020	-0.020	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.015	0.016	22.182	-0.008	-0.008	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.036	-0.042	21.937	-0.049	-0.049	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.816	-0.924	22.462	-0.192	-0.192	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.038	-0.004	17.355	0.053	0.053	0.000	0.000	0.000	0.000
224	B	229	ILE	0	0.031	0.022	22.478	0.036	0.036	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.853	-0.915	25.838	-0.073	-0.073	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.017	0.005	19.694	-0.027	-0.027	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.019	0.001	21.787	0.029	0.029	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.900	0.957	24.189	0.063	0.063	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.057	-0.037	24.673	0.016	0.016	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.041	0.028	20.076	0.014	0.014	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.018	-0.012	24.350	0.013	0.013	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.921	0.971	27.471	0.000	0.000	0.000	0.000	0.000	0.000
233	B	238	LEU	0	-0.001	0.019	24.289	0.001	0.001	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.012	-0.030	23.565	0.006	0.006	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.023	0.027	27.022	0.004	0.004	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.023	-0.022	28.255	0.004	0.004	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.011	-0.002	27.211	0.006	0.006	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.039	0.028	29.239	-0.009	-0.009	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.016	-0.012	31.003	0.005	0.005	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.896	-0.939	28.229	0.142	0.142	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.023	0.015	24.308	0.001	0.001	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.001	-0.013	27.938	0.003	0.003	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.917	0.966	30.413	-0.097	-0.097	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.792	0.876	24.018	-0.185	-0.185	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.028	0.010	26.068	0.011	0.011	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.000	0.001	25.633	-0.014	-0.014	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.020	0.010	25.877	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.839	-0.947	27.945	0.019	0.019	0.000	0.000	0.000	0.000
249	B	254	SER	0	-0.002	0.000	28.658	0.002	0.002	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.019	0.024	26.664	-0.005	-0.005	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.921	0.952	28.655	-0.054	-0.054	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.013	0.002	31.221	0.004	0.004	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.006	0.014	29.528	-0.004	-0.004	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.020	0.015	26.928	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.028	-0.029	31.081	0.008	0.008	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.104	-0.059	34.097	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.033	-0.005	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.001	-0.009	34.714	0.003	0.003	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.015	-0.001	34.951	0.001	0.001	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.027	-0.015	31.906	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.009	0.015	32.883	0.007	0.007	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.938	0.986	27.509	-0.147	-0.147	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.030	-0.001	30.447	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.025	0.000	30.497	0.019	0.019	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.065	0.020	23.685	-0.008	-0.008	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.027	0.027	28.970	0.001	0.001	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.106	-0.057	31.029	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	273	VAL	0	0.025	0.019	27.662	-0.005	-0.005	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.050	-0.034	23.836	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.005	0.011	28.584	0.009	0.009	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.052	-0.030	29.964	0.000	0.000	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.013	0.003	25.998	0.005	0.005	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.053	0.032	26.092	-0.021	-0.021	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.047	0.004	26.955	0.007	0.007	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.007	0.005	25.699	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.053	0.023	22.916	0.013	0.013	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.047	-0.022	23.190	0.007	0.007	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.824	-0.895	25.125	0.212	0.212	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.010	0.016	18.241	0.004	0.004	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.031	0.008	19.645	0.012	0.012	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.928	-0.982	21.730	0.157	0.157	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.854	0.933	21.624	-0.227	-0.227	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.005	0.008	15.505	0.016	0.016	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.044	-0.020	18.672	0.005	0.005	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.019	0.015	20.430	-0.033	-0.033	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.014	-0.017	20.848	0.019	0.019	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.820	-0.911	21.313	0.210	0.210	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.051	0.028	17.089	-0.008	-0.008	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.843	-0.905	18.415	0.271	0.271	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.793	0.879	20.674	-0.176	-0.176	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.692	0.836	15.824	-0.343	-0.343	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.007	0.013	17.565	0.004	0.004	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.057	0.009	15.046	0.035	0.035	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.066	0.024	11.719	-0.021	-0.021	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.009	0.004	13.770	-0.020	-0.020	0.000	0.000	0.000	0.000
296	B	301	GLN	0	0.008	-0.005	15.993	-0.011	-0.011	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.034	-0.019	15.920	-0.022	-0.022	0.000	0.000	0.000	0.000
298	B	303	LEU	0	0.000	-0.004	13.524	-0.011	-0.011	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.020	0.031	17.578	-0.012	-0.012	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.112	-0.054	20.648	-0.016	-0.016	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.029	-0.006	22.476	0.009	0.009	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.080	-0.059	19.955	0.002	0.002	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.010	0.004	17.249	0.014	0.014	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.020	-0.009	21.420	0.007	0.007	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.051	-0.024	23.868	-0.010	-0.010	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.030	-0.030	18.934	0.017	0.017	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.108	-0.061	19.068	-0.010	-0.010	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.825	-0.921	19.541	0.278	0.278	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.088	-0.034	19.282	0.019	0.019	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.988	-0.990	19.527	0.234	0.234	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.865	-0.921	16.917	0.413	0.413	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.798	-0.870	14.305	0.449	0.449	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.012	0.011	12.149	-0.018	-0.018	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.039	-0.032	11.259	0.051	0.051	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.004	-0.012	8.482	-0.029	-0.029	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.834	-0.887	10.205	-0.054	-0.054	0.000	0.000	0.000	0.000
317	B	322	PRO	0	0.004	-0.024	12.257	0.017	0.017	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.086	-0.029	11.508	-0.020	-0.020	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.850	-0.933	11.381	0.174	0.174	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.027	-0.008	7.495	-0.232	-0.232	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.057	-0.042	7.594	0.101	0.101	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.018	0.054	7.123	-0.035	-0.035	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-1.007	-1.024	9.559	0.375	0.375	0.000	0.000	0.000	0.000
324	B	329	SER	0	0.050	0.021	10.696	-0.047	-0.047	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.951	0.986	12.405	0.194	0.194	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.908	-0.952	13.120	-0.126	-0.126	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.049	-0.007	13.705	-0.007	-0.007	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.070	0.020	14.833	-0.004	-0.004	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.037	-0.025	13.286	-0.030	-0.030	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.880	-0.938	14.017	-0.507	-0.507	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.909	-0.951	15.184	-0.325	-0.325	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.011	-0.002	10.244	-0.041	-0.041	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.928	0.994	11.874	0.481	0.481	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.006	-0.007	13.566	-0.067	-0.067	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.033	0.021	12.598	-0.025	-0.025	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.052	-0.044	9.600	-0.164	-0.164	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.003	-0.008	11.901	-0.035	-0.035	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.843	-0.929	15.371	-0.510	-0.510	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.945	-0.956	10.817	-0.743	-0.743	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.029	-0.033	11.548	-0.035	-0.035	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.040	-0.015	13.150	0.084	0.084	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.062	-0.054	16.302	0.060	0.060	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.052	-0.013	10.140	0.009	0.009	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.032	-0.004	14.100	0.069	0.069	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.068	-0.041	12.779	-0.042	-0.042	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.920	-0.946	11.731	0.121	0.121	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #347(B:361:L51)