FMO DATABASE

FMODB ID: XRQ8P

Calculation Name: 3HV4-B-Xray9

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: 2017-05-17

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. 1.20160629

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	-5773695.126458
FMO2-HF: Nuclear repulsion	5633130.700752
FMO2-HF: Total energy	-140564.425707
FMO2-MP2: Total energy	-140975.584921

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.
-126.057	-83.530	99.546	-41.167	-100.905	0.016

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.
-126.057	-83.53	99.546	-41.167	-100.905	-0.016

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 : -0.016 / q_NPA : -0.038

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	0.856	0.906	15.855	0.253	0.253	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.094	0.058	18.957	-0.042	-0.042	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.052	0.018	13.683	0.031	0.031	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.035	-0.014	14.949	0.007	0.007	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.962	0.982	17.150	0.346	0.346	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.049	0.005	15.638	-0.009	-0.009	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.929	-0.950	17.447	-0.372	-0.372	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.042	0.024	12.357	0.058	0.058	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.004	0.002	11.069	-0.118	-0.118	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.890	0.926	13.897	0.270	0.270	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.044	-0.015	13.091	-0.095	-0.095	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.017	0.015	15.302	0.085	0.085	0.000	0.000	0.000	0.000
13	B	18	TRP	0	-0.017	-0.033	7.764	-0.099	-0.099	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.904	-0.961	13.678	-0.323	-0.323	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.007	0.009	10.968	-0.100	-0.100	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.023	-0.001	11.862	0.057	0.057	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.876	-0.960	14.531	0.067	0.067	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.807	0.934	12.993	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.021	-0.022	10.092	0.136	0.136	0.000	0.000	0.000	0.000
20	B	25	GLN	0	-0.005	0.004	13.069	-0.097	-0.097	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.034	-0.032	13.263	0.189	0.189	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.041	0.012	10.349	0.179	0.179	0.000	0.000	0.000	0.000
23	B	28	SER	0	0.006	0.017	8.411	-0.353	-0.353	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.033	-0.033	7.936	0.535	0.535	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.007	-0.002	3.059	-2.034	-0.278	1.000	-0.707	-2.049	0.008
26	B	31	GLY	0	0.015	0.015	2.954	-5.549	-3.614	0.164	-1.025	-1.075	-0.001
27	B	32	SER	0	-0.002	-0.015	3.920	1.070	1.213	0.001	-0.004	-0.140	0.000
28	B	33	GLY	0	0.039	0.025	6.681	-0.384	-0.384	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.024	-0.014	8.842	0.082	0.082	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.007	-0.010	3.793	0.126	0.473	0.001	-0.031	-0.318	0.000
31	B	36	GLY	0	0.039	0.011	6.795	-0.483	-0.483	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.063	-0.013	6.337	-0.284	-0.284	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.043	0.025	2.338	-4.720	-1.121	2.023	-1.362	-4.260	0.016
34	B	39	CYS	0	-0.064	-0.009	5.543	-0.610	-0.610	0.000	0.000	0.000	0.000
35	B	40	ALA	0	0.060	0.033	5.456	0.678	0.678	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.011	-0.005	6.813	-0.923	-0.923	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.042	-0.013	9.262	0.271	0.271	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.700	-0.827	10.903	0.189	0.189	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.015	-0.003	12.640	-0.049	-0.049	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.899	0.958	15.544	-0.067	-0.067	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.017	-0.056	12.889	0.011	0.011	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.048	-0.018	14.622	0.008	0.008	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.038	0.022	9.558	0.093	0.093	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.944	0.968	7.705	-1.564	-1.564	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.002	-0.007	5.709	0.000	0.000	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.003	-0.001	2.660	-1.262	0.245	3.735	-1.628	-3.615	0.013
47	B	52	VAL	0	0.006	0.011	3.734	-3.333	-2.490	0.014	-0.252	-0.605	-0.001
48	B	53	LYS	1	0.848	0.895	2.435	8.541	14.438	3.348	-2.906	-6.339	0.035
49	B	54	LYS	1	0.873	0.961	4.369	-0.481	-0.285	0.001	-0.039	-0.158	0.000
50	B	55	LEU	0	0.024	0.009	5.346	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.033	-0.008	8.272	0.654	0.654	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.882	0.914	9.261	0.860	0.860	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.053	0.045	8.441	0.091	0.091	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.039	0.011	9.140	0.057	0.057	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.026	0.020	11.945	0.117	0.117	0.000	0.000	0.000	0.000
56	B	61	SER	0	-0.001	0.003	10.925	0.103	0.103	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.101	0.045	11.435	-0.077	-0.077	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.029	0.008	7.011	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.116	-0.055	6.604	0.074	0.074	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.068	0.039	6.593	-0.288	-0.288	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.844	0.924	6.227	0.010	0.010	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.893	0.950	2.608	-0.442	0.631	1.035	-0.455	-1.652	0.004
63	B	68	THR	0	-0.004	0.004	2.887	-2.174	-1.296	0.507	-0.384	-1.001	-0.009
64	B	69	TYR	0	0.035	0.028	5.418	-0.416	-0.416	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.954	0.972	2.621	-4.857	-2.408	1.606	-0.945	-3.110	0.003
66	B	71	GLU	-1	-0.738	-0.835	1.651	-46.328	-64.206	45.831	-13.281	-14.673	-0.093
67	B	72	LEU	0	-0.007	0.012	3.392	-0.387	-0.856	0.123	1.036	-0.689	0.001
68	B	73	ARG	1	0.914	0.951	7.090	0.992	0.992	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.022	0.012	1.987	-1.651	-0.342	2.889	-0.797	-3.401	-0.005
70	B	75	LEU	0	0.011	-0.020	2.343	-2.967	-1.388	6.872	-1.579	-6.872	0.005
71	B	76	LYS	1	0.791	0.864	5.477	1.582	1.582	0.000	0.000	0.000	0.000
72	B	77	HIS	0	-0.114	-0.068	7.327	0.192	0.192	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.084	-0.016	2.586	-0.785	0.101	0.692	-0.232	-1.346	0.000
74	B	79	LYS	1	0.888	0.927	6.011	0.239	0.239	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.130	0.065	7.298	0.037	0.037	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.845	-0.913	8.603	0.729	0.729	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.014	-0.009	8.667	0.052	0.052	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.027	-0.006	3.004	-0.693	0.077	0.296	-0.158	-0.908	0.000
79	B	84	ILE	0	-0.056	-0.014	2.347	-3.543	-0.818	1.367	-0.870	-3.222	0.004
80	B	85	GLY	0	0.044	0.029	4.331	-0.850	-0.603	0.000	-0.026	-0.221	0.000
81	B	86	LEU	0	-0.041	-0.044	4.498	-0.172	0.048	-0.001	-0.009	-0.210	0.000
82	B	87	LEU	0	-0.017	-0.010	6.461	0.196	0.196	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.855	-0.921	6.964	-0.411	-0.411	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.021	0.016	6.614	-0.587	-0.587	0.000	0.000	0.000	0.000
85	B	90	PHE	0	0.008	-0.001	8.503	0.304	0.304	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.039	-0.045	10.550	-0.149	-0.149	0.000	0.000	0.000	0.000
87	B	92	PRO	0	0.005	0.008	13.348	0.076	0.076	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.034	-0.002	16.250	0.061	0.061	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.925	0.962	18.228	0.358	0.358	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.072	-0.036	21.004	0.033	0.033	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.064	0.032	17.785	-0.052	-0.052	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.896	-0.956	19.412	-0.454	-0.454	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.941	-0.963	21.091	-0.438	-0.438	0.000	0.000	0.000	0.000
94	B	99	PHE	0	0.024	0.025	12.769	-0.055	-0.055	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.082	-0.079	15.068	0.012	0.012	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.885	-0.932	13.079	-0.992	-0.992	0.000	0.000	0.000	0.000
97	B	102	VAL	0	-0.021	-0.021	8.310	0.098	0.098	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.013	0.008	7.081	-0.233	-0.233	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.008	-0.003	2.947	-1.541	-0.080	0.321	-0.403	-1.380	0.000
100	B	105	VAL	0	0.013	0.024	3.125	-1.411	-0.078	0.111	-0.624	-0.819	-0.007
101	B	106	THR	0	0.018	0.011	2.029	-2.813	-0.554	2.663	-1.315	-3.607	-0.003
102	B	107	HIS	0	0.108	0.049	4.955	0.217	0.556	-0.001	-0.032	-0.306	0.000
103	B	108	LEU	0	-0.076	-0.028	2.623	-7.301	-2.932	1.887	-2.255	-4.001	0.002
104	B	109	MET	0	0.000	-0.002	2.177	-8.848	-6.228	3.950	-2.044	-4.526	0.012
105	B	110	GLY	0	-0.031	-0.011	3.232	0.528	1.967	0.145	-0.455	-1.128	-0.003
106	B	111	ALA	0	0.012	0.010	5.178	-0.347	-0.269	-0.001	-0.003	-0.074	0.000
107	B	112	ASP	-1	-0.823	-0.907	7.164	1.090	1.090	0.000	0.000	0.000	0.000
108	B	113	LEU	0	0.035	0.006	8.651	-0.305	-0.305	0.000	0.000	0.000	0.000
109	B	114	ASN	0	0.013	0.002	11.410	-0.275	-0.275	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.042	-0.026	8.769	0.067	0.067	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.056	0.023	12.362	-0.045	-0.045	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.051	-0.016	15.057	-0.054	-0.054	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.858	0.932	13.920	-0.099	-0.099	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.036	-0.004	16.873	-0.036	-0.036	0.000	0.000	0.000	0.000
115	B	120	GLN	0	0.049	0.025	18.830	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.816	0.917	21.559	-0.299	-0.299	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.031	-0.007	18.883	-0.016	-0.016	0.000	0.000	0.000	0.000
118	B	123	THR	0	0.053	0.023	23.198	-0.025	-0.025	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.756	-0.894	23.574	0.333	0.333	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.869	-0.922	22.968	0.417	0.417	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.021	-0.008	18.214	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.032	-0.023	19.054	0.055	0.055	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.053	-0.025	18.048	0.045	0.045	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.077	0.044	17.589	0.026	0.026	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.004	-0.006	14.502	0.059	0.059	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.029	-0.035	13.403	0.056	0.056	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.031	-0.029	13.371	0.042	0.042	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.040	0.006	11.595	0.078	0.078	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.047	-0.009	8.510	0.059	0.059	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.004	-0.002	8.715	0.005	0.005	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.839	0.910	10.912	-0.583	-0.583	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.028	0.007	6.982	-0.039	-0.039	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.032	-0.031	5.986	-0.091	-0.091	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.881	0.946	7.677	-0.355	-0.355	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.029	0.035	5.575	-0.019	-0.019	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.023	0.023	2.357	-1.440	-0.422	1.442	-0.346	-2.114	-0.003
137	B	142	HIS	0	-0.102	-0.063	5.584	-0.027	-0.027	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.074	-0.037	8.352	-0.067	-0.067	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.019	-0.001	7.119	-0.074	-0.074	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.930	-0.957	9.278	0.327	0.327	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.072	-0.021	3.050	-0.470	0.141	0.098	-0.103	-0.605	0.000
142	B	147	ILE	0	-0.078	-0.053	6.225	-0.131	-0.131	0.000	0.000	0.000	0.000
143	B	148	HIS	0	0.024	0.002	2.471	-1.452	0.198	1.427	-0.653	-2.424	-0.001
144	B	149	ARG	1	0.899	0.943	4.298	-1.431	-1.295	0.000	-0.003	-0.132	0.000
145	B	150	ASP	-1	-0.849	-0.907	6.045	-0.611	-0.611	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.063	0.043	5.838	-0.019	-0.019	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.810	0.850	7.829	0.223	0.223	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.035	0.012	9.301	0.214	0.214	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.023	0.005	8.044	0.201	0.201	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.029	-0.004	5.285	0.113	0.113	0.000	0.000	0.000	0.000
151	B	156	LEU	0	-0.056	-0.019	5.827	0.647	0.647	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.038	0.019	5.821	-0.114	-0.114	0.000	0.000	0.000	0.000
153	B	158	VAL	0	-0.036	-0.028	7.882	-0.262	-0.262	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.001	0.012	9.795	0.001	0.001	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.930	-0.989	11.028	1.221	1.221	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.893	-0.932	14.391	0.692	0.692	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.103	-0.029	14.702	-0.097	-0.097	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.894	-0.930	12.917	0.873	0.873	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.032	-0.021	8.571	0.227	0.227	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.863	0.942	6.599	-1.563	-1.563	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.019	-0.015	2.495	-0.248	0.206	0.730	-0.169	-1.015	0.000
162	B	167	LEU	0	-0.049	-0.035	2.035	-3.394	-0.486	5.421	-3.057	-5.272	0.006
163	B	168	ASP	-1	-0.881	-0.944	2.365	-10.402	-6.394	3.398	-0.401	-7.005	0.010
164	B	169	PHE	0	0.017	-0.005	2.801	-11.965	-5.392	4.101	-2.669	-8.004	-0.008
165	B	170	GLY	0	-0.013	0.020	3.606	-3.238	-2.373	0.007	-0.258	-0.615	-0.002
166	B	171	LEU	0	-0.021	-0.021	2.029	-2.227	-1.833	2.343	-0.723	-2.014	0.001
167	B	172	ALA	0	-0.033	-0.038	6.102	0.776	0.776	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.807	0.843	8.463	1.329	1.329	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.040	0.013	5.173	0.604	0.604	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.032	0.029	9.182	0.133	0.133	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.859	-0.939	10.240	-0.160	-0.160	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.748	-0.799	13.153	-0.648	-0.648	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.809	-0.888	14.110	-0.352	-0.352	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.082	-0.028	10.354	0.060	0.060	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.048	-0.047	9.280	-0.116	-0.116	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.011	0.039	12.263	0.019	0.019	0.000	0.000	0.000	0.000
177	B	182	TYR	0	0.000	-0.018	12.202	0.078	0.078	0.000	0.000	0.000	0.000
178	B	183	VAL	0	-0.075	-0.047	11.497	0.102	0.102	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.018	0.029	12.640	-0.085	-0.085	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.034	0.023	11.487	0.031	0.031	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.726	0.819	13.976	0.328	0.328	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.016	-0.021	16.836	0.045	0.045	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.061	-0.084	12.759	0.030	0.030	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.859	0.904	9.975	-0.162	-0.162	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.032	0.012	13.870	-0.031	-0.031	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.013	0.017	15.766	-0.031	-0.031	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.729	-0.841	16.360	0.265	0.265	0.000	0.000	0.000	0.000
188	B	193	ILE	0	0.000	-0.005	12.126	-0.021	-0.021	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.080	-0.026	16.350	-0.041	-0.041	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.075	-0.024	18.986	-0.035	-0.035	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.066	-0.027	17.556	0.000	0.000	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.008	0.003	18.490	-0.021	-0.021	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.038	-0.024	17.613	0.009	0.009	0.000	0.000	0.000	0.000
194	B	199	HIS	0	0.010	0.022	16.571	0.042	0.042	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.019	-0.022	11.000	0.055	0.055	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.049	0.017	13.109	0.066	0.066	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.089	0.039	9.546	-0.026	-0.026	0.000	0.000	0.000	0.000
198	B	203	THR	0	0.014	0.014	10.679	0.070	0.070	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.059	-0.031	10.230	-0.027	-0.027	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.716	-0.837	6.941	1.219	1.219	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.010	0.000	10.157	-0.014	-0.014	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.019	-0.006	13.069	-0.036	-0.036	0.000	0.000	0.000	0.000
203	B	208	SER	0	0.004	-0.010	10.966	-0.011	-0.011	0.000	0.000	0.000	0.000
204	B	209	VAL	0	-0.002	0.010	10.682	-0.010	-0.010	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.056	0.024	13.053	-0.026	-0.026	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.075	-0.024	15.559	-0.036	-0.036	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.015	-0.001	10.834	-0.029	-0.029	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.014	0.020	15.330	-0.009	-0.009	0.000	0.000	0.000	0.000
209	B	214	ALA	0	-0.013	-0.013	17.468	-0.026	-0.026	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.850	-0.862	17.495	0.253	0.253	0.000	0.000	0.000	0.000
211	B	216	LEU	0	0.004	0.006	15.817	-0.013	-0.013	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.006	-0.003	19.941	-0.021	-0.021	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.104	-0.043	23.037	-0.028	-0.028	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.018	-0.004	22.487	-0.019	-0.019	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.928	0.955	21.869	-0.144	-0.144	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.035	0.028	19.299	0.003	0.003	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.002	0.010	20.252	-0.020	-0.020	0.000	0.000	0.000	0.000
218	B	223	PHE	0	-0.025	-0.030	19.871	-0.020	-0.020	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.043	0.030	21.114	-0.010	-0.010	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.005	0.010	22.200	-0.015	-0.015	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.030	-0.022	22.190	-0.030	-0.030	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.796	-0.913	22.686	-0.118	-0.118	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.052	0.006	17.363	0.054	0.054	0.000	0.000	0.000	0.000
224	B	229	ILE	0	0.023	0.018	22.479	0.032	0.032	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.857	-0.914	25.839	0.000	0.000	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.024	0.012	19.676	-0.013	-0.013	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.017	-0.004	21.789	0.026	0.026	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.892	0.953	24.190	0.012	0.012	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.058	-0.038	24.663	0.012	0.012	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.044	0.029	20.055	0.012	0.012	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.020	-0.012	24.350	0.009	0.009	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.914	0.965	27.471	-0.044	-0.044	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.001	0.020	24.247	0.000	0.000	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.017	-0.030	23.549	0.004	0.004	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.015	0.022	27.023	0.000	0.000	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.015	-0.020	28.256	0.004	0.004	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.009	-0.001	27.202	0.005	0.005	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.033	0.026	29.240	-0.008	-0.008	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.016	-0.014	31.003	0.003	0.003	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.899	-0.942	28.229	0.124	0.124	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.031	0.020	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.003	-0.010	27.938	0.000	0.000	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.909	0.962	30.413	-0.082	-0.082	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.767	0.839	24.017	-0.159	-0.159	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.025	0.013	26.062	0.007	0.007	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.002	0.004	25.554	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.017	0.009	25.808	-0.014	-0.014	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.844	-0.949	27.886	0.013	0.013	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.000	0.001	28.627	0.003	0.003	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.025	0.024	26.615	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.917	0.949	28.617	-0.039	-0.039	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.014	0.003	31.221	0.005	0.005	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.004	0.013	29.521	0.000	0.000	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.021	0.012	26.913	0.001	0.001	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.028	-0.029	31.082	0.008	0.008	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.108	-0.060	34.117	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.024	-0.001	30.078	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	263	THR	0	-0.009	-0.013	34.714	0.001	0.001	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.014	-0.001	34.952	0.003	0.003	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.024	-0.013	31.908	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.008	0.013	32.883	0.005	0.005	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.914	0.969	27.135	-0.162	-0.162	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.024	0.005	30.420	-0.003	-0.003	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.020	-0.002	30.485	0.017	0.017	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.065	0.022	23.667	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.025	0.026	28.960	0.005	0.005	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.112	-0.060	31.020	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	273	VAL	0	0.028	0.023	27.594	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.045	-0.032	23.823	0.002	0.002	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.005	0.011	28.575	0.007	0.007	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.041	-0.025	29.945	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.016	-0.001	25.980	0.004	0.004	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.040	0.024	26.081	-0.028	-0.028	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.052	0.009	26.951	0.007	0.007	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.005	0.002	25.680	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.054	0.023	22.909	0.010	0.010	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.045	-0.018	23.184	0.007	0.007	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.819	-0.886	25.118	0.218	0.218	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.008	0.015	18.235	0.000	0.000	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.039	0.011	19.641	0.008	0.008	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.898	-0.965	21.721	0.174	0.174	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.840	0.923	21.607	-0.231	-0.231	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.010	0.004	15.476	0.012	0.012	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.042	-0.018	18.653	0.002	0.002	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.014	0.013	20.419	-0.030	-0.030	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.007	-0.011	20.848	0.015	0.015	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.802	-0.891	21.313	0.182	0.182	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.083	0.038	17.073	0.003	0.003	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.887	-0.912	18.415	0.222	0.222	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.798	0.888	20.674	-0.157	-0.157	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.693	0.822	15.766	-0.311	-0.311	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.009	0.013	17.570	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.057	0.012	15.068	0.031	0.031	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.065	0.025	11.697	-0.010	-0.010	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.006	0.001	13.770	-0.011	-0.011	0.000	0.000	0.000	0.000
296	B	301	GLN	0	0.015	-0.002	15.993	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.031	-0.017	15.907	-0.015	-0.015	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.001	-0.005	13.517	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.019	0.029	17.581	-0.007	-0.007	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.116	-0.056	20.644	-0.014	-0.014	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.026	-0.006	22.478	0.011	0.011	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.081	-0.065	19.944	0.006	0.006	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.014	0.007	17.245	0.019	0.019	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.015	-0.005	21.423	0.004	0.004	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.056	-0.027	23.876	-0.013	-0.013	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.033	-0.035	18.920	0.021	0.021	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.106	-0.059	19.089	-0.012	-0.012	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.826	-0.921	19.542	0.266	0.266	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.083	-0.030	19.284	0.015	0.015	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.988	-0.990	19.527	0.203	0.203	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.868	-0.923	16.919	0.393	0.393	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.798	-0.865	14.311	0.424	0.424	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.011	0.013	12.150	-0.026	-0.026	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.037	-0.030	11.257	0.041	0.041	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.005	-0.016	8.477	-0.023	-0.023	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.844	-0.893	10.205	-0.173	-0.173	0.000	0.000	0.000	0.000
317	B	322	PRO	0	0.006	-0.022	12.258	0.006	0.006	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.088	-0.033	11.492	-0.013	-0.013	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.844	-0.927	11.383	-0.010	-0.010	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.025	-0.011	7.475	-0.276	-0.276	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.046	-0.028	7.580	0.048	0.048	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.021	0.043	7.094	-0.024	-0.024	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-1.022	-1.029	9.631	0.209	0.209	0.000	0.000	0.000	0.000
324	B	329	SER	0	0.054	0.030	10.756	-0.039	-0.039	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.952	0.984	12.411	0.307	0.307	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.895	-0.945	13.140	-0.209	-0.209	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.053	-0.008	13.685	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.072	0.021	14.817	-0.005	-0.005	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.036	-0.020	13.235	-0.035	-0.035	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.882	-0.941	13.947	-0.569	-0.569	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.918	-0.960	15.133	-0.402	-0.402	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.001	0.002	10.175	-0.056	-0.056	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.925	0.995	11.794	0.535	0.535	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.005	-0.004	13.486	-0.072	-0.072	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.038	0.023	12.517	-0.027	-0.027	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.055	-0.047	9.545	-0.176	-0.176	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.006	-0.009	11.808	-0.029	-0.029	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.841	-0.927	15.316	-0.587	-0.587	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.888	-0.887	10.791	-0.867	-0.867	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.053	-0.041	11.408	-0.033	-0.033	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.040	-0.016	13.130	0.087	0.087	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.050	-0.048	16.246	0.059	0.059	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.051	-0.016	10.127	0.009	0.009	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.034	-0.001	14.082	0.072	0.072	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.065	-0.042	12.774	-0.046	-0.046	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.919	-0.945	11.706	0.084	0.084	0.000	0.000	0.000	0.000

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