FMO DATABASE

FMODB ID: X6ZZX

Calculation Name: 3HV5-B-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: R24

PDB ID: 3HV5

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5789859.877609
FMO2-HF: Nuclear repulsion	5649146.404028
FMO2-HF: Total energy	-140713.473582
FMO2-MP2: Total energy	-141125.017459

3D Structure

Snapshot

Ligand structure

R24

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.
-149.952	-93.297	97.261	-41.824	-112.091	0.003

Interactive mode: IFIE and PIEDA for fragment #347(B:361:R24)

Summations of interaction energy for fragment #347(B:361:R24)

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.
-149.952	-93.297	97.261	-41.824	-112.091	-0.003

Interaction energy analysis for fragmet #347(B:361:R24)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.000

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	0.839	0.898	16.023	1.002	1.002	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.088	0.060	19.229	-0.017	-0.017	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.039	0.010	13.604	-0.031	-0.031	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.043	-0.035	14.936	0.164	0.164	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.970	0.981	16.982	0.216	0.216	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.026	0.009	15.681	-0.024	-0.024	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.842	-0.891	16.609	0.533	0.533	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.005	0.001	11.914	0.074	0.074	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.005	-0.012	11.608	0.413	0.413	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.856	0.894	13.656	-0.580	-0.580	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.017	0.006	12.069	-0.095	-0.095	0.000	0.000	0.000	0.000
12	B	17	ILE	0	-0.018	-0.012	14.676	0.037	0.037	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.055	0.022	7.496	-0.224	-0.224	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.933	-0.987	13.653	-0.504	-0.504	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.034	0.019	10.869	-0.273	-0.273	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.019	0.004	11.983	0.194	0.194	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.844	-0.942	14.621	-0.470	-0.470	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.783	0.905	12.991	1.824	1.824	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.020	-0.034	10.077	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.023	0.021	13.301	0.235	0.235	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.050	-0.043	13.224	-0.072	-0.072	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.020	0.014	10.396	0.147	0.147	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.001	0.006	8.775	-0.047	-0.047	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.027	-0.025	7.801	0.372	0.372	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.043	-0.026	3.085	-3.497	-1.303	0.547	-0.917	-1.824	0.008
26	B	31	GLY	0	0.041	0.037	2.724	2.245	5.788	0.925	-1.422	-3.046	0.011
27	B	32	SER	0	-0.025	-0.012	3.789	-4.809	-4.567	0.005	0.056	-0.303	0.001
28	B	33	GLY	0	0.041	0.027	6.584	0.473	0.473	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.018	-0.014	9.001	-0.515	-0.515	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.059	-0.028	5.073	-0.313	-0.313	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.009	-0.005	6.959	-1.510	-1.510	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.083	-0.029	6.269	1.380	1.380	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.027	-0.001	2.484	-6.216	-2.311	1.567	-1.449	-4.023	0.012
34	B	39	CYS	0	-0.054	0.008	5.176	1.295	1.663	-0.001	-0.015	-0.352	0.000
35	B	40	ALA	0	0.067	0.040	5.436	-1.181	-1.181	0.000	0.000	0.000	0.000
36	B	41	ALA	0	0.003	-0.004	6.696	0.021	0.021	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.033	-0.015	9.479	-0.123	-0.123	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.697	-0.820	11.029	-1.566	-1.566	0.000	0.000	0.000	0.000
39	B	44	THR	0	0.002	-0.015	12.809	0.061	0.061	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.884	0.949	15.653	1.206	1.206	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.023	-0.046	12.578	0.031	0.031	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.030	-0.005	14.978	0.049	0.049	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.014	0.019	9.579	0.107	0.107	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.953	0.978	7.606	-0.074	-0.074	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.005	-0.003	5.855	-0.309	-0.309	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.010	-0.005	2.505	-0.712	1.057	3.183	-1.456	-3.496	0.010
47	B	52	VAL	0	0.019	0.010	3.854	-3.226	-2.468	0.008	-0.168	-0.597	-0.001
48	B	53	LYS	1	0.850	0.883	2.482	11.956	17.653	4.317	-2.996	-7.017	0.034
49	B	54	LYS	1	0.853	0.950	4.406	-1.107	-0.877	0.002	-0.061	-0.171	0.000
50	B	55	LEU	0	0.031	0.011	5.146	0.910	0.910	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.011	-0.001	8.391	0.669	0.669	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.886	0.925	9.158	-0.169	-0.169	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.055	0.048	8.299	0.138	0.138	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.070	0.015	9.074	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.020	0.010	11.768	0.237	0.237	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.019	0.013	10.916	0.115	0.115	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.079	0.041	11.095	-0.153	-0.153	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.034	0.011	6.894	-0.134	-0.134	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.103	-0.052	6.608	-0.055	-0.055	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.059	0.046	6.487	-0.454	-0.454	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.937	0.979	6.472	0.410	0.410	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.889	0.947	2.380	-0.493	0.467	1.212	-0.454	-1.718	0.005
63	B	68	THR	0	0.006	0.001	2.934	-2.544	-1.704	0.631	-0.442	-1.030	-0.008
64	B	69	TYR	0	0.003	0.018	5.331	-0.678	-0.613	-0.001	-0.004	-0.060	0.000
65	B	70	ARG	1	0.971	0.965	2.534	-4.043	-1.481	1.411	-0.842	-3.131	-0.002
66	B	71	GLU	-1	-0.783	-0.859	1.849	-51.149	-50.299	20.074	-8.027	-12.897	-0.077
67	B	72	LEU	0	-0.002	0.008	3.286	-0.485	-1.201	0.119	1.256	-0.659	0.001
68	B	73	ARG	1	0.887	0.936	6.817	1.911	1.911	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.049	0.023	2.140	-1.743	-0.434	3.211	-0.832	-3.689	-0.001
70	B	75	LEU	0	0.004	-0.019	2.308	-3.425	-0.792	4.632	-1.247	-6.018	0.006
71	B	76	LYS	1	0.769	0.853	5.447	2.894	2.894	0.000	0.000	0.000	0.000
72	B	77	HIS	0	-0.127	-0.074	7.288	0.333	0.333	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.091	-0.012	2.693	-0.624	0.307	0.678	-0.234	-1.376	-0.001
74	B	79	LYS	1	0.919	0.945	5.981	1.691	1.691	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.118	0.058	7.357	0.129	0.129	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.811	-0.902	8.704	-1.229	-1.229	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.005	0.000	8.600	-0.041	-0.041	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.028	-0.004	3.092	-0.717	0.108	0.249	-0.164	-0.910	0.000
79	B	84	ILE	0	-0.045	-0.018	2.132	-5.619	-1.569	3.305	-1.668	-5.686	0.010
80	B	85	GLY	0	0.046	0.031	4.394	-0.337	-0.044	0.000	-0.025	-0.268	0.000
81	B	86	LEU	0	-0.049	-0.038	4.300	-1.285	-1.067	-0.001	-0.013	-0.205	0.000
82	B	87	LEU	0	-0.018	-0.010	6.474	0.767	0.767	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.844	-0.910	6.932	-1.852	-1.852	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.012	0.019	6.544	-1.234	-1.234	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.011	-0.002	8.547	0.642	0.642	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.021	-0.043	10.690	-0.130	-0.130	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.006	0.002	13.291	0.062	0.062	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.055	-0.004	16.277	0.114	0.114	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.902	0.928	18.357	0.565	0.565	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.016	0.006	21.102	0.012	0.012	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.048	0.016	17.585	-0.070	-0.070	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.900	-0.959	19.569	-0.702	-0.702	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.900	-0.935	21.290	-0.647	-0.647	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.051	-0.008	12.516	-0.024	-0.024	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.049	-0.041	15.143	0.030	0.030	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.922	-0.945	12.895	-0.943	-0.943	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.006	-0.002	8.074	0.035	0.035	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.013	0.010	7.030	0.217	0.217	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.018	0.005	2.804	-1.648	-0.097	0.378	-0.436	-1.493	0.000
100	B	105	VAL	0	0.002	0.018	3.177	-1.902	-0.653	0.087	-0.561	-0.774	-0.006
101	B	106	THR	0	0.045	0.016	2.372	-4.791	-1.618	2.499	-1.496	-4.176	-0.008
102	B	107	HIS	0	0.080	0.040	4.609	-0.139	0.496	0.000	-0.081	-0.553	0.000
103	B	108	LEU	0	-0.064	-0.029	2.275	-11.326	-7.988	5.130	-2.791	-5.676	-0.007
104	B	109	MET	0	-0.001	-0.013	1.942	-7.924	-15.442	20.337	-5.300	-7.519	0.027
105	B	110	GLY	0	-0.041	-0.018	2.592	-4.966	-3.169	0.860	-0.629	-2.028	-0.015
106	B	111	ALA	0	0.008	0.019	4.825	0.071	0.248	-0.001	-0.007	-0.170	0.000
107	B	112	ASP	-1	-0.830	-0.918	7.450	1.562	1.562	0.000	0.000	0.000	0.000
108	B	113	LEU	0	0.032	0.012	8.677	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	114	ASN	0	0.075	0.011	11.849	-0.166	-0.166	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.158	-0.052	8.707	0.066	0.066	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.060	0.016	12.203	-0.094	-0.094	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.051	-0.014	15.262	-0.063	-0.063	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.889	0.949	14.598	-1.287	-1.287	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.013	-0.008	17.568	-0.044	-0.044	0.000	0.000	0.000	0.000
115	B	120	GLN	0	0.001	0.010	19.163	-0.042	-0.042	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.835	0.904	21.811	-0.313	-0.313	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.027	-0.007	19.272	-0.025	-0.025	0.000	0.000	0.000	0.000
118	B	123	THR	0	0.038	0.016	23.301	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.719	-0.847	23.639	0.092	0.092	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.843	-0.877	22.823	-0.033	-0.033	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.056	0.036	17.830	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.037	-0.030	19.068	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.038	-0.029	18.111	-0.035	-0.035	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.072	0.041	17.626	-0.019	-0.019	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.012	-0.008	14.728	-0.041	-0.041	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.013	-0.021	13.258	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.065	-0.068	13.438	-0.030	-0.030	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.043	0.005	11.539	-0.154	-0.154	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.055	-0.013	8.358	-0.080	-0.080	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.011	-0.006	8.711	-0.051	-0.051	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.839	0.923	11.002	0.657	0.657	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.016	0.001	7.067	-0.086	-0.086	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.032	-0.030	5.909	-0.140	-0.140	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.879	0.935	7.567	0.438	0.438	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.027	0.026	5.579	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.011	0.007	2.475	-1.453	-0.357	1.215	-0.331	-1.981	-0.003
137	B	142	HIS	0	-0.099	-0.068	5.610	0.073	0.073	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.072	-0.021	8.179	0.022	0.022	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.018	-0.002	6.855	-0.043	-0.043	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.960	-0.978	8.989	-0.181	-0.181	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.056	-0.002	2.757	-0.429	0.223	0.265	-0.137	-0.780	0.000
142	B	147	ILE	0	-0.057	-0.037	6.094	-0.160	-0.160	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.004	-0.013	2.597	-1.210	0.490	1.151	-0.626	-2.225	0.000
144	B	149	ARG	1	0.901	0.946	4.135	-1.154	-1.016	0.000	0.002	-0.140	0.000
145	B	150	ASP	-1	-0.801	-0.874	6.281	0.772	0.772	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.050	0.042	5.686	0.030	0.030	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.799	0.847	7.985	-1.659	-1.659	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.054	0.019	9.315	0.001	0.001	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.000	-0.006	8.377	-0.196	-0.196	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.028	-0.024	5.359	-0.180	-0.180	0.000	0.000	0.000	0.000
151	B	156	LEU	0	-0.027	-0.005	5.732	0.023	0.023	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.040	0.021	5.840	0.155	0.155	0.000	0.000	0.000	0.000
153	B	158	VAL	0	-0.024	-0.013	7.935	-0.155	-0.155	0.000	0.000	0.000	0.000
154	B	159	ASN	0	0.000	0.008	9.915	0.231	0.231	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.951	-0.994	11.252	-0.082	-0.082	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.905	-0.940	14.151	-0.209	-0.209	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.111	-0.056	14.891	0.034	0.034	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.869	-0.908	12.506	-0.656	-0.656	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.035	-0.026	8.646	0.018	0.018	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.832	0.916	6.522	1.822	1.822	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.023	-0.015	2.551	-0.402	0.070	0.859	-0.184	-1.147	0.001
162	B	167	LEU	0	-0.033	-0.024	2.120	-5.229	-1.448	4.905	-2.838	-5.848	0.006
163	B	168	ASP	-1	-0.906	-0.948	2.171	-10.505	-6.871	4.469	-1.222	-6.880	0.015
164	B	169	PHE	0	0.030	0.000	2.537	-13.893	-8.728	8.430	-3.598	-9.997	-0.026
165	B	170	GLY	0	-0.038	-0.004	3.948	3.440	4.062	0.001	-0.043	-0.580	0.000
166	B	171	LEU	0	-0.023	-0.022	2.640	-4.043	-2.576	0.603	-0.422	-1.648	0.005
167	B	172	ALA	0	0.003	-0.023	6.864	-0.195	-0.195	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.834	0.915	6.068	-4.080	-4.080	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.028	-0.003	6.829	0.049	0.049	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.024	-0.019	11.893	-0.166	-0.166	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.844	-0.915	11.406	1.744	1.744	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.726	-0.788	9.876	3.187	3.187	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.833	-0.892	12.465	0.833	0.833	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.044	0.012	15.936	-0.208	-0.208	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.048	-0.042	13.266	-0.020	-0.020	0.000	0.000	0.000	0.000
176	B	181	GLY	0	-0.007	0.004	15.409	-0.073	-0.073	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.061	-0.022	9.923	-0.169	-0.169	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.012	-0.006	11.299	0.138	0.138	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.015	0.008	13.304	0.120	0.120	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.028	0.008	11.460	-0.026	-0.026	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.719	0.818	14.002	-0.997	-0.997	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.020	-0.020	16.816	-0.028	-0.028	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.040	-0.048	12.925	-0.020	-0.020	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.863	0.943	10.254	-0.819	-0.819	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.041	0.023	13.934	-0.039	-0.039	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.008	0.010	15.829	0.019	0.019	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.731	-0.879	16.338	0.320	0.320	0.000	0.000	0.000	0.000
188	B	193	ILE	0	0.002	-0.004	11.876	-0.012	-0.012	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.107	-0.039	16.243	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.051	-0.015	18.909	-0.012	-0.012	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.069	-0.021	17.734	-0.019	-0.019	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.002	0.006	18.388	-0.031	-0.031	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.018	-0.026	17.791	0.005	0.005	0.000	0.000	0.000	0.000
194	B	199	HIS	0	-0.017	0.017	16.542	0.006	0.006	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.011	-0.008	10.671	0.064	0.064	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.101	0.055	12.868	0.029	0.029	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.075	0.019	9.476	0.079	0.079	0.000	0.000	0.000	0.000
198	B	203	THR	0	0.002	-0.005	10.659	0.035	0.035	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.051	-0.028	10.099	0.012	0.012	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.724	-0.857	7.011	0.818	0.818	0.000	0.000	0.000	0.000
201	B	206	ILE	0	0.005	0.006	10.259	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.017	0.007	13.207	-0.032	-0.032	0.000	0.000	0.000	0.000
203	B	208	SER	0	0.002	-0.029	11.066	0.009	0.009	0.000	0.000	0.000	0.000
204	B	209	VAL	0	-0.006	0.001	10.714	0.018	0.018	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.041	0.013	13.184	-0.013	-0.013	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.086	-0.042	15.579	0.004	0.004	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.001	0.005	10.893	0.028	0.028	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.030	0.026	15.403	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.004	0.003	17.600	-0.011	-0.011	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.837	-0.886	17.778	0.752	0.752	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.002	0.004	15.909	0.014	0.014	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.019	0.016	20.002	-0.018	-0.018	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.073	-0.028	23.147	0.004	0.004	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.057	-0.019	22.491	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.947	0.969	22.014	-0.392	-0.392	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.022	0.015	19.036	-0.024	-0.024	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.001	0.017	20.274	-0.030	-0.030	0.000	0.000	0.000	0.000
218	B	223	PHE	0	-0.007	-0.017	19.922	-0.037	-0.037	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.015	0.006	21.124	0.039	0.039	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.020	0.019	22.292	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.041	-0.034	22.815	0.071	0.071	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.826	-0.913	22.923	0.565	0.565	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.106	0.017	17.616	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.005	0.010	22.415	-0.030	-0.030	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.866	-0.942	25.817	0.477	0.477	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.013	0.006	19.799	0.017	0.017	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.010	0.002	21.552	-0.028	-0.028	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.923	0.967	24.261	-0.407	-0.407	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.053	-0.029	24.592	-0.035	-0.035	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.045	0.024	20.180	-0.023	-0.023	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.024	-0.006	24.501	-0.028	-0.028	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.915	0.958	27.653	-0.340	-0.340	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.002	0.005	24.622	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	239	VAL	0	0.009	-0.005	23.734	-0.021	-0.021	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.025	0.023	27.229	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.029	-0.024	28.325	0.009	0.009	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.009	-0.005	27.304	-0.011	-0.011	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.023	0.028	29.269	-0.006	-0.006	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.034	-0.009	31.020	0.001	0.001	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.974	-0.990	28.536	0.054	0.054	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.041	0.028	24.482	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.024	-0.008	27.905	0.002	0.002	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.894	0.962	30.371	-0.040	-0.040	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.769	0.845	24.167	-0.090	-0.090	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.018	0.022	26.002	0.007	0.007	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.014	0.010	25.561	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.024	0.015	25.959	-0.010	-0.010	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.875	-0.949	28.010	0.103	0.103	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.008	0.004	29.130	0.004	0.004	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.034	0.024	26.903	0.009	0.009	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.932	0.952	28.953	-0.094	-0.094	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.021	-0.009	31.153	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	258	TYR	0	-0.006	0.003	30.050	0.001	0.001	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.018	0.002	26.699	0.004	0.004	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.063	-0.045	31.169	-0.008	-0.008	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.086	-0.041	34.488	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.032	-0.008	30.173	0.004	0.004	0.000	0.000	0.000	0.000
258	B	263	THR	0	0.002	0.000	34.895	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.008	0.003	35.062	0.010	0.010	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.037	-0.016	31.403	0.010	0.010	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.022	0.008	33.203	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.877	0.952	27.491	-0.143	-0.143	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.044	-0.004	30.180	-0.006	-0.006	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.024	0.002	30.467	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.046	0.022	23.742	0.014	0.014	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.028	0.023	29.053	0.010	0.010	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.055	-0.035	31.207	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.024	-0.004	27.421	0.009	0.009	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.042	-0.027	23.965	0.021	0.021	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.028	0.023	28.617	-0.014	-0.014	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.048	-0.027	30.462	-0.013	-0.013	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.022	-0.001	26.151	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.000	-0.032	26.088	-0.012	-0.012	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.055	0.016	27.081	0.008	0.008	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.004	0.012	25.574	0.001	0.001	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.056	0.020	22.948	-0.005	-0.005	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.049	-0.019	23.192	0.015	0.015	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.770	-0.859	25.034	0.058	0.058	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.002	0.018	18.218	0.000	0.000	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.045	0.004	19.557	0.011	0.011	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.880	-0.958	21.702	0.155	0.155	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.783	0.895	21.557	-0.045	-0.045	0.000	0.000	0.000	0.000
283	B	288	MET	0	0.001	0.011	15.445	0.006	0.006	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.050	-0.008	18.539	0.023	0.023	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.004	0.010	20.451	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.011	-0.003	20.718	0.015	0.015	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.818	-0.911	21.241	0.118	0.118	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.040	0.023	17.141	-0.022	-0.022	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.821	-0.879	18.392	0.063	0.063	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.829	0.910	20.725	-0.067	-0.067	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.689	0.840	15.742	-0.255	-0.255	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.006	0.009	17.507	-0.018	-0.018	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.057	0.012	14.809	0.019	0.019	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.078	0.026	11.483	0.004	0.004	0.000	0.000	0.000	0.000
295	B	300	ALA	0	-0.015	-0.011	13.568	-0.021	-0.021	0.000	0.000	0.000	0.000
296	B	301	GLN	0	0.011	-0.003	15.791	0.017	0.017	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.018	-0.013	15.987	0.008	0.008	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.002	-0.002	13.500	0.017	0.017	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.024	0.042	17.545	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.095	-0.064	20.579	0.009	0.009	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.029	0.001	22.387	-0.007	-0.007	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.084	-0.073	19.986	0.000	0.000	0.000	0.000	0.000	0.000
303	B	308	PHE	0	-0.005	-0.016	17.272	0.013	0.013	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.016	0.005	21.314	-0.029	-0.029	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.050	-0.011	23.852	0.009	0.009	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.089	-0.106	18.847	-0.021	-0.021	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.107	-0.071	18.997	-0.014	-0.014	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.798	-0.906	19.346	-0.331	-0.331	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.064	-0.024	19.301	-0.034	-0.034	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-1.003	-0.991	19.483	-0.358	-0.358	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.900	-0.952	17.297	-0.635	-0.635	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.759	-0.810	14.486	-0.321	-0.321	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.004	0.011	12.707	0.043	0.043	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.043	-0.031	11.130	0.013	0.013	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.009	-0.009	8.391	-0.081	-0.081	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.853	-0.903	10.119	-1.343	-1.343	0.000	0.000	0.000	0.000
317	B	322	PRO	0	0.017	-0.013	12.144	0.031	0.031	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.074	-0.030	11.533	0.074	0.074	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.827	-0.919	11.526	-0.702	-0.702	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.026	0.000	7.257	-0.397	-0.397	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.050	-0.010	7.678	0.086	0.086	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.023	0.019	6.963	0.022	0.022	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-1.033	-1.042	9.040	-0.037	-0.037	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.025	0.000	11.039	0.000	0.000	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.959	0.988	12.447	0.841	0.841	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.926	-0.968	12.742	-0.412	-0.412	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.015	0.006	13.316	0.028	0.028	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.052	0.012	14.747	0.026	0.026	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.028	-0.021	13.140	-0.087	-0.087	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.866	-0.938	14.020	-0.821	-0.821	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.919	-0.960	15.326	-0.831	-0.831	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.010	-0.005	9.885	-0.155	-0.155	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.906	0.979	11.699	0.697	0.697	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.029	0.005	13.524	-0.152	-0.152	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.029	0.034	12.361	-0.073	-0.073	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.044	-0.045	9.687	-0.287	-0.287	0.000	0.000	0.000	0.000
337	B	342	TYR	0	-0.004	-0.022	11.877	-0.194	-0.194	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.880	-0.952	15.383	-1.259	-1.259	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.926	-0.922	11.035	-2.143	-2.143	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.003	-0.018	11.140	-0.194	-0.194	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.052	-0.014	13.117	0.044	0.044	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.043	-0.022	16.370	0.016	0.016	0.000	0.000	0.000	0.000
343	B	348	PHE	0	0.001	0.011	10.216	-0.048	-0.048	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.040	-0.013	14.035	0.165	0.165	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.079	-0.041	12.664	-0.116	-0.116	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.930	-0.953	11.402	-1.504	-1.504	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:361:R24)