FMO DATABASE

FMODB ID: P9J2X

Calculation Name: 3HV3-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: R49

PDB ID: 3HV3

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	R49
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5799856.678793
FMO2-HF: Nuclear repulsion	5659291.182125
FMO2-HF: Total energy	-140565.496667
FMO2-MP2: Total energy	-140976.376565

3D Structure

Snapshot

Ligand structure

R49

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.
-153.783	-102.206	108.681	-45.630	-114.637	-0.009

Interactive mode: IFIE and PIEDA for fragment #347(A:361:R49)

Summations of interaction energy for fragment #347(A:361:R49)

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.
-153.783	-102.206	108.681	-45.63	-114.637	0.009

Interaction energy analysis for fragmet #347(A:361:R49)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.017

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	0.859	0.911	18.201	0.204	0.204	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.100	0.063	21.411	-0.056	-0.056	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.006	0.017	15.584	0.045	0.045	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.042	-0.044	16.365	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.927	0.967	18.137	0.430	0.430	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.050	0.012	15.310	0.094	0.094	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.986	-0.981	16.667	-0.583	-0.583	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.015	-0.012	11.171	0.035	0.035	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.013	-0.006	8.448	0.012	0.012	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.972	0.998	12.500	0.915	0.915	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.039	-0.020	11.753	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.041	0.017	14.355	0.082	0.082	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.006	-0.015	7.807	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.923	-0.968	14.679	-0.350	-0.350	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.008	12.079	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.005	0.000	14.001	0.048	0.048	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.885	-0.952	16.326	0.098	0.098	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.826	0.899	13.513	-0.300	-0.300	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.052	-0.032	11.564	0.191	0.191	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.002	0.011	14.507	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.015	-0.020	13.322	0.103	0.103	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.014	11.183	0.138	0.138	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.004	-0.004	8.974	-0.364	-0.364	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.005	-0.003	7.040	0.318	0.318	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.006	-0.005	2.433	-2.273	-0.267	2.740	-1.286	-3.460	0.013
26	A	31	GLY	0	0.018	0.031	2.238	-8.105	-6.947	2.415	-1.602	-1.970	-0.021
27	A	32	SER	0	-0.048	-0.054	4.213	0.481	0.678	0.000	-0.029	-0.169	0.000
28	A	33	GLY	0	0.018	0.016	4.536	0.079	0.331	-0.001	-0.017	-0.234	0.000
29	A	34	ALA	0	0.061	0.043	2.383	-0.971	-0.112	1.130	-0.560	-1.429	0.005
30	A	35	TYR	0	-0.065	-0.037	4.039	-0.405	-0.129	0.000	-0.018	-0.259	0.000
31	A	36	GLY	0	0.001	0.002	5.956	0.487	0.487	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.009	0.008	5.995	-0.406	-0.406	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.016	-0.007	2.335	-4.160	-0.737	2.399	-1.438	-4.384	0.015
34	A	39	CYS	0	-0.054	-0.001	5.121	-1.357	-1.189	-0.001	-0.008	-0.159	0.000
35	A	40	ALA	0	0.032	0.025	5.424	1.358	1.358	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	0.000	6.642	-1.006	-1.006	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.008	0.003	9.670	0.405	0.405	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.708	-0.828	11.257	0.435	0.435	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.054	-0.050	13.013	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.917	0.974	16.063	-0.273	-0.273	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.026	-0.031	12.955	0.021	0.021	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.012	0.016	15.071	0.006	0.006	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.005	0.007	9.598	0.125	0.125	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.977	0.989	7.751	-2.078	-2.078	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.008	-0.011	6.030	0.408	0.408	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.011	0.003	2.805	-1.498	0.354	2.329	-1.155	-3.025	0.012
47	A	52	VAL	0	0.000	-0.001	4.897	-2.408	-2.082	0.000	-0.033	-0.292	0.000
48	A	53	LYS	1	0.879	0.954	2.482	8.882	11.333	4.058	-1.762	-4.748	0.021
49	A	54	LYS	1	0.904	0.971	4.608	0.337	0.472	-0.001	-0.014	-0.120	0.000
50	A	55	LEU	0	-0.007	-0.011	5.323	-0.233	-0.233	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.012	0.002	7.586	0.648	0.648	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.912	0.942	9.039	1.200	1.200	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.077	0.052	8.722	0.049	0.049	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.002	9.745	0.027	0.027	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.028	0.013	12.024	0.162	0.162	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.034	-0.004	11.933	0.117	0.117	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.094	0.043	11.871	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.024	-0.002	8.182	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.095	-0.057	7.454	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.036	0.018	7.312	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.915	0.989	7.854	0.302	0.302	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.943	0.979	2.151	0.641	1.620	1.443	-0.498	-1.923	0.007
63	A	68	THR	0	-0.019	-0.007	3.513	-1.307	-0.634	0.031	-0.290	-0.414	-0.002
64	A	69	TYR	0	0.037	0.015	6.019	-0.299	-0.299	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.910	0.959	2.398	-6.234	-3.935	1.338	-0.897	-2.741	0.007
66	A	71	GLU	-1	-0.837	-0.906	1.808	-52.797	-51.607	22.532	-9.578	-14.144	-0.085
67	A	72	LEU	0	-0.024	-0.011	3.434	-0.026	-0.930	0.153	1.520	-0.769	0.002
68	A	73	ARG	1	0.987	0.987	6.924	0.959	0.959	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.035	0.027	2.232	-2.313	-0.217	2.740	-0.840	-3.996	0.000
70	A	75	LEU	0	-0.020	-0.009	2.609	-3.113	0.332	1.657	-0.873	-4.230	0.006
71	A	76	LYS	1	0.794	0.892	5.400	1.328	1.447	-0.001	-0.002	-0.116	0.000
72	A	77	HIS	0	-0.080	-0.062	6.794	0.359	0.359	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.067	0.006	2.257	-0.793	-0.788	2.739	-0.504	-2.240	-0.003
74	A	79	LYS	1	0.920	0.951	5.746	0.063	0.063	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.048	7.502	0.066	0.066	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.817	-0.895	8.673	1.041	1.041	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.024	-0.010	8.637	0.086	0.086	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.017	-0.009	2.839	-0.799	0.080	0.415	-0.196	-1.099	0.000
79	A	84	ILE	0	-0.050	-0.012	2.298	-5.233	-1.417	3.233	-1.638	-5.412	0.013
80	A	85	GLY	0	0.053	0.027	4.474	-1.159	-0.904	-0.001	-0.019	-0.236	0.000
81	A	86	LEU	0	-0.070	-0.046	5.378	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.030	-0.011	7.391	0.229	0.229	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.834	-0.919	8.780	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.012	-0.001	8.287	-0.455	-0.455	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	0.002	9.964	0.239	0.239	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.014	-0.022	11.834	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.021	-0.014	14.626	0.089	0.089	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.045	0.007	17.630	0.066	0.066	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.926	0.944	19.648	0.320	0.320	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.013	-0.010	22.043	0.038	0.038	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.061	0.028	18.834	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.896	-0.958	20.687	-0.491	-0.491	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.931	-0.945	22.067	-0.466	-0.466	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.068	-0.023	13.491	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.033	-0.041	16.080	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.940	-0.957	13.505	-1.288	-1.288	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.044	0.006	8.465	0.133	0.133	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.005	0.004	8.198	-0.281	-0.281	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.024	0.019	3.346	-0.624	-0.054	0.017	-0.093	-0.495	0.000
100	A	105	VAL	0	-0.001	-0.001	5.544	0.692	0.692	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.059	0.029	2.490	-2.771	-0.495	0.443	-0.833	-1.887	-0.004
102	A	107	HIS	0	0.066	0.025	4.686	0.718	1.086	-0.001	-0.062	-0.305	0.000
103	A	108	LEU	0	-0.050	-0.019	2.354	-7.001	-2.965	3.278	-2.576	-4.738	-0.004
104	A	109	MET	0	-0.028	-0.021	1.844	-8.508	-16.938	22.541	-5.351	-8.760	0.030
105	A	110	GLY	0	-0.024	-0.004	2.761	-4.383	-2.595	0.440	-0.616	-1.611	-0.011
106	A	111	ALA	0	0.018	0.018	5.229	-0.648	-0.648	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.837	-0.921	7.329	1.947	1.947	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.062	0.012	9.092	-0.397	-0.397	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.028	0.027	11.721	-0.276	-0.276	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.005	-0.013	8.618	0.113	0.113	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.047	0.036	11.690	-0.117	-0.117	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.021	-0.017	14.824	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.812	0.919	11.957	-0.295	-0.295	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.092	-0.032	15.467	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.036	-0.024	17.375	0.011	0.011	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.946	0.980	20.235	-0.347	-0.347	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.049	-0.007	18.016	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.023	0.009	22.233	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.744	-0.889	23.249	0.468	0.468	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.898	-0.942	22.884	0.473	0.473	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.037	0.013	17.324	0.107	0.107	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.007	-0.009	18.673	0.082	0.082	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.006	0.008	18.002	0.057	0.057	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.069	0.040	17.245	0.009	0.009	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.002	-0.001	14.687	0.077	0.077	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.023	-0.034	13.415	0.058	0.058	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.038	-0.022	13.462	0.030	0.030	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	0.003	11.710	0.112	0.112	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.052	-0.020	8.233	0.036	0.036	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.008	8.758	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.812	0.898	10.892	-0.811	-0.811	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.029	0.008	7.138	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.047	-0.033	5.423	-0.183	-0.183	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.868	0.920	7.543	-0.469	-0.469	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.043	0.038	5.723	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.012	0.002	2.406	-1.421	-0.381	0.981	-0.303	-1.719	-0.003
137	A	142	HIS	0	-0.102	-0.080	5.748	0.013	0.013	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.081	-0.028	8.376	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.036	0.021	7.169	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.973	-0.989	9.285	0.287	0.287	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.077	-0.016	3.245	-0.341	0.217	0.077	-0.103	-0.533	0.000
142	A	147	ILE	0	-0.048	-0.036	5.968	-0.154	-0.154	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.038	-0.033	2.575	-1.596	0.054	1.288	-0.624	-2.314	0.000
144	A	149	ARG	1	0.902	0.943	4.159	-1.482	-1.355	0.000	0.003	-0.130	0.000
145	A	150	ASP	-1	-0.784	-0.854	5.924	0.237	0.237	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.053	0.040	5.533	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.892	0.926	7.756	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.032	0.021	9.356	0.223	0.223	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.026	-0.002	7.935	0.311	0.311	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.073	-0.030	5.378	-0.785	-0.785	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.004	0.002	5.937	0.821	0.821	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.026	0.014	5.813	-0.201	-0.201	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.012	-0.002	7.827	-0.367	-0.367	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.082	-0.038	9.038	0.037	0.037	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.950	-1.006	10.362	0.924	0.924	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.901	-0.929	13.029	0.904	0.904	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.117	-0.055	14.152	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.863	-0.913	11.897	1.446	1.446	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.037	-0.027	8.463	0.327	0.327	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.880	0.936	6.518	-2.343	-2.343	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.025	-0.012	2.655	-0.216	0.297	0.661	-0.168	-1.006	0.000
162	A	167	LEU	0	-0.005	0.008	2.466	-5.219	-0.687	3.031	-2.066	-5.497	0.010
163	A	168	ASP	-1	-0.843	-0.943	1.902	-10.886	-7.940	12.078	-5.132	-9.891	0.025
164	A	169	PHE	0	-0.020	-0.024	2.168	-24.035	-15.470	8.201	-4.497	-12.269	-0.039
165	A	170	GLY	0	-0.017	-0.005	3.938	-0.457	-0.085	0.004	-0.049	-0.328	0.000
166	A	171	LEU	0	-0.010	-0.004	2.413	-5.334	-2.748	4.296	-1.418	-5.465	0.015
167	A	172	ALA	0	-0.026	0.006	4.970	-0.132	-0.007	-0.001	-0.005	-0.120	0.000
168	A	173	ARG	1	0.771	0.841	5.987	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.021	-0.010	8.990	0.114	0.114	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.031	-0.011	8.874	0.027	0.027	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.821	-0.923	7.121	-1.105	-1.105	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.822	-0.884	10.359	0.077	0.077	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.807	-0.886	13.979	-0.508	-0.508	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.053	-0.011	9.712	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.008	-0.016	14.498	0.110	0.110	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.048	-0.006	17.127	0.054	0.054	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.098	-0.054	9.884	0.015	0.015	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.002	-0.011	13.810	0.107	0.107	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.006	0.027	14.311	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.001	-0.032	11.576	0.111	0.111	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.781	0.850	13.907	0.224	0.224	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.004	-0.012	16.549	0.038	0.038	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.039	-0.064	12.815	0.017	0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.811	0.918	9.725	-0.407	-0.407	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.023	13.942	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.007	0.010	15.904	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.736	-0.876	16.405	0.321	0.321	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.006	-0.008	12.197	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.063	-0.009	16.564	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.062	-0.035	19.441	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.067	-0.031	18.902	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.002	0.004	18.092	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.047	-0.016	17.764	0.012	0.012	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.008	16.579	0.041	0.041	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.043	0.004	10.826	0.065	0.065	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.059	0.039	13.655	0.070	0.070	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.124	0.039	9.493	0.041	0.041	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.021	-0.004	10.595	0.074	0.074	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.028	-0.013	9.948	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.715	-0.835	6.846	1.282	1.282	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	0.002	10.129	0.020	0.020	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	0.012	13.193	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.018	-0.028	10.844	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.009	10.730	0.003	0.003	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.060	0.027	13.003	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.095	-0.041	15.269	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.006	-0.001	10.840	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.020	15.123	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.010	0.007	17.456	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.869	17.614	0.395	0.395	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.018	-0.012	15.467	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.009	0.012	19.660	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.096	-0.060	22.838	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	-0.003	22.456	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.897	0.951	23.229	-0.227	-0.227	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.022	19.206	0.014	0.014	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.018	0.016	20.284	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.020	-0.017	19.832	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.029	0.014	21.050	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.011	0.007	21.953	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.068	-0.043	22.510	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.802	-0.908	21.877	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.051	-0.012	17.202	0.013	0.013	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.028	0.001	22.362	0.027	0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.837	-0.904	25.458	0.045	0.045	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.017	0.005	19.583	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.019	0.002	21.845	0.027	0.027	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.916	0.977	24.236	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.027	-0.022	24.552	0.010	0.010	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.033	0.024	19.980	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.032	-0.021	24.335	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.906	0.974	27.266	-0.114	-0.114	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.006	-0.004	24.180	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.005	-0.009	23.521	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.029	0.022	26.980	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.036	-0.026	28.286	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.013	-0.006	27.005	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.072	0.053	29.338	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.016	-0.005	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.971	-0.985	29.158	0.139	0.139	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.031	0.014	24.494	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.016	-0.015	28.027	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.867	0.933	30.263	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.806	0.908	24.807	-0.188	-0.188	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.060	-0.013	25.701	0.008	0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.003	-0.001	25.333	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.035	0.035	26.128	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.959	27.830	0.019	0.019	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.015	0.002	28.972	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.040	0.003	26.176	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.960	0.981	28.156	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.007	-0.005	30.577	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.038	0.020	28.088	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.002	-0.010	26.907	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.038	-0.033	30.933	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.049	-0.011	34.209	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.069	-0.010	29.809	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.016	0.000	34.488	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.016	-0.025	34.647	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.001	0.007	32.031	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.010	0.006	33.079	0.005	0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.831	0.886	27.903	-0.202	-0.202	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.040	0.008	29.286	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.001	0.000	30.511	0.021	0.021	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.084	0.022	23.501	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.030	28.899	0.008	0.008	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.085	-0.046	31.188	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.022	-0.002	27.655	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.035	-0.017	23.655	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.007	-0.007	28.463	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.016	-0.012	30.937	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.030	0.007	26.377	0.012	0.012	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.054	0.021	26.370	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.001	27.161	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.023	0.007	25.679	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.028	22.970	0.013	0.013	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.022	-0.021	23.100	0.008	0.008	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.839	-0.899	25.193	0.277	0.277	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.014	18.101	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.020	-0.006	19.537	0.006	0.006	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.817	-0.889	21.709	0.222	0.222	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.853	0.931	21.718	-0.292	-0.292	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.005	15.496	0.009	0.009	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.050	-0.017	18.444	0.007	0.007	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.013	0.016	20.693	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.024	-0.003	20.772	0.018	0.018	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.829	-0.914	21.475	0.214	0.214	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.052	0.019	17.226	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.914	-0.952	18.648	0.240	0.240	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.840	0.911	21.033	-0.199	-0.199	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.741	0.878	15.816	-0.379	-0.379	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.018	17.329	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.032	-0.001	15.064	0.037	0.037	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.024	11.506	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.020	-0.001	13.556	0.001	0.001	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	0.000	15.849	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.018	15.659	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	0.000	13.611	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.038	17.511	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.113	-0.063	20.491	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.027	-0.001	22.378	0.014	0.014	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.089	-0.058	19.905	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	0.001	17.268	0.025	0.025	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.008	21.315	0.010	0.010	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.091	-0.047	23.322	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.030	-0.024	19.063	0.017	0.017	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.082	-0.048	19.194	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.779	-0.888	19.487	0.370	0.370	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.096	-0.042	19.606	0.012	0.012	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.966	-0.976	20.351	0.279	0.279	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.924	-0.961	17.807	0.555	0.555	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.799	-0.864	14.889	0.546	0.546	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.023	0.027	12.596	-0.039	-0.039	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.044	-0.032	11.643	0.030	0.030	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.016	-0.014	8.355	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.931	-0.961	10.430	0.099	0.099	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.030	-0.008	10.613	0.008	0.008	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.022	-0.036	6.910	-0.142	-0.142	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.836	-0.900	10.474	-0.050	-0.050	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.018	-0.015	7.785	0.107	0.107	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.041	-0.020	10.465	-0.056	-0.056	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.035	0.034	11.343	-0.061	-0.061	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.822	-0.893	6.544	-0.257	-0.257	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.097	-0.088	8.946	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.902	0.948	11.125	0.486	0.486	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.906	-0.958	13.376	-0.323	-0.323	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.031	-0.015	13.920	0.023	0.023	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.002	-0.013	16.136	-0.038	-0.038	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.023	-0.014	14.183	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.877	-0.947	15.363	-0.668	-0.668	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.838	-0.920	16.877	-0.453	-0.453	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.049	-0.022	10.668	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.980	12.744	0.752	0.752	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.030	0.002	14.641	-0.027	-0.027	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.001	0.009	13.005	0.006	0.006	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.036	10.191	-0.141	-0.141	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	0.002	12.344	-0.062	-0.062	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.837	-0.919	15.807	-0.561	-0.561	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.944	-0.954	10.836	-0.804	-0.804	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.019	-0.021	12.125	-0.047	-0.047	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.054	-0.013	14.253	0.113	0.113	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.054	-0.041	16.266	0.068	0.068	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.002	11.303	0.000	0.000	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.013	-0.008	15.167	0.083	0.083	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.045	14.258	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.935	-0.949	12.377	0.305	0.305	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:R49)