FMO DATABASE

FMODB ID: P41NX

Calculation Name: 3HV5-B-Xray12

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: 2017-08-22

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5776327.999637
FMO2-HF: Nuclear repulsion	5635614.394903
FMO2-HF: Total energy	-140713.604734
FMO2-MP2: Total energy	-141124.74574

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.
-149.212	-94.670	99.056	-42.315	-111.283	0.008

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.
-149.212	-94.67	99.056	-42.315	-111.283	-0.008

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 : -0.008 / q_NPA : -0.007

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	16.061	0.980	0.980	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.094	0.062	19.251	-0.018	-0.018	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.037	0.012	13.618	-0.029	-0.029	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.041	-0.031	14.899	0.160	0.160	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.968	0.981	17.001	0.227	0.227	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.025	0.008	15.702	-0.021	-0.021	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.880	-0.947	16.606	0.480	0.480	0.000	0.000	0.000	0.000
8	B	13	LEU	0	-0.012	-0.002	11.887	0.091	0.091	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.002	-0.004	10.814	-0.188	-0.188	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.888	0.943	13.656	-0.555	-0.555	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.011	0.010	12.062	-0.098	-0.098	0.000	0.000	0.000	0.000
12	B	17	ILE	0	-0.021	-0.012	14.676	0.036	0.036	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.059	0.019	7.518	-0.218	-0.218	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.940	-0.987	13.678	-0.505	-0.505	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.035	0.021	10.850	-0.266	-0.266	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.018	0.001	11.981	0.191	0.191	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.848	-0.948	14.642	-0.468	-0.468	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.790	0.909	13.011	1.763	1.763	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.027	-0.037	10.097	0.002	0.002	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.021	0.018	13.321	0.222	0.222	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.043	-0.043	13.233	-0.067	-0.067	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.023	0.018	10.424	0.138	0.138	0.000	0.000	0.000	0.000
23	B	28	SER	0	0.006	0.010	8.784	-0.026	-0.026	0.000	0.000	0.000	0.000
24	B	29	PRO	0	-0.050	-0.041	7.782	0.357	0.357	0.000	0.000	0.000	0.000
25	B	30	VAL	0	-0.031	-0.018	3.096	-3.500	-1.299	0.534	-0.928	-1.807	0.008
26	B	31	GLY	0	0.048	0.043	2.734	1.911	5.462	0.899	-1.419	-3.031	0.011
27	B	32	SER	0	-0.023	-0.019	3.789	-4.842	-4.596	0.005	0.053	-0.303	0.001
28	B	33	GLY	0	0.059	0.034	6.584	0.442	0.442	0.000	0.000	0.000	0.000
29	B	34	ALA	0	-0.044	-0.025	9.001	-0.512	-0.512	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.013	-0.005	5.108	-0.025	-0.025	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.013	-0.002	6.974	-1.533	-1.533	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.050	-0.008	6.264	0.977	0.977	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.015	-0.001	2.494	-6.160	-2.213	1.526	-1.472	-4.002	0.013
34	B	39	CYS	0	-0.054	0.003	5.176	1.399	1.771	-0.001	-0.014	-0.357	0.000
35	B	40	ALA	0	0.065	0.039	5.435	-1.064	-1.064	0.000	0.000	0.000	0.000
36	B	41	ALA	0	0.000	-0.007	6.692	0.011	0.011	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.030	-0.013	9.479	-0.097	-0.097	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.702	-0.822	11.054	-1.513	-1.513	0.000	0.000	0.000	0.000
39	B	44	THR	0	0.002	-0.015	12.818	0.052	0.052	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.890	0.954	15.679	1.166	1.166	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.026	-0.048	12.633	0.030	0.030	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.029	-0.006	14.985	0.052	0.052	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.009	0.020	9.597	0.105	0.105	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.952	0.974	7.632	-0.058	-0.058	0.000	0.000	0.000	0.000
45	B	50	VAL	0	-0.003	-0.006	5.855	-0.271	-0.271	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.009	-0.002	2.541	-0.800	0.995	3.072	-1.432	-3.434	0.011
47	B	52	VAL	0	0.017	0.007	3.871	-3.156	-2.410	0.007	-0.165	-0.588	-0.001
48	B	53	LYS	1	0.856	0.899	2.375	13.049	18.780	4.281	-3.046	-6.966	0.035
49	B	54	LYS	1	0.860	0.954	4.414	-1.006	-0.781	0.002	-0.062	-0.166	0.000
50	B	55	LEU	0	0.027	0.011	5.112	0.836	0.836	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.005	0.002	8.400	0.687	0.687	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.893	0.927	9.158	-0.112	-0.112	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.045	0.044	8.294	0.154	0.154	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.073	0.016	9.098	0.017	0.017	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.020	0.009	11.829	0.227	0.227	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.019	0.013	10.866	0.128	0.128	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.081	0.042	11.120	-0.144	-0.144	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.029	0.008	6.935	-0.111	-0.111	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.111	-0.056	6.643	0.024	0.024	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.063	0.047	6.515	-0.423	-0.423	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.937	0.979	6.499	0.298	0.298	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.884	0.944	2.395	-0.680	0.321	1.208	-0.478	-1.730	0.006
63	B	68	THR	0	0.009	0.005	2.916	-2.537	-1.686	0.623	-0.449	-1.026	-0.008
64	B	69	TYR	0	0.007	0.020	5.362	-0.686	-0.620	-0.001	-0.004	-0.062	0.000
65	B	70	ARG	1	0.971	0.965	2.542	-4.350	-1.796	1.379	-0.828	-3.105	-0.002
66	B	71	GLU	-1	-0.787	-0.863	1.789	-52.976	-53.804	22.528	-8.713	-12.987	-0.082
67	B	72	LEU	0	-0.003	0.009	3.305	-0.553	-1.234	0.118	1.228	-0.665	0.001
68	B	73	ARG	1	0.890	0.938	6.828	1.817	1.817	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.039	0.017	2.169	-1.768	-0.407	3.069	-0.803	-3.627	0.000
70	B	75	LEU	0	0.003	-0.021	2.415	-3.445	-0.730	4.545	-1.231	-6.029	0.006
71	B	76	LYS	1	0.807	0.921	5.448	2.786	2.786	0.000	0.000	0.000	0.000
72	B	77	HIS	0	-0.122	-0.070	7.363	0.306	0.306	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.089	-0.011	2.706	-0.627	0.308	0.659	-0.230	-1.364	-0.001
74	B	79	LYS	1	0.912	0.944	5.981	1.625	1.625	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.118	0.058	7.371	0.122	0.122	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.807	-0.903	8.705	-1.181	-1.181	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.012	-0.006	8.601	-0.037	-0.037	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.029	-0.005	3.117	-0.732	0.086	0.241	-0.162	-0.896	0.000
79	B	84	ILE	0	-0.049	-0.016	2.153	-5.493	-1.393	3.049	-1.621	-5.529	0.009
80	B	85	GLY	0	0.047	0.025	4.395	-0.329	-0.038	0.000	-0.025	-0.266	0.000
81	B	86	LEU	0	-0.058	-0.039	4.340	-1.225	-1.009	-0.001	-0.012	-0.203	0.000
82	B	87	LEU	0	-0.014	-0.007	6.488	0.739	0.739	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.841	-0.906	6.939	-1.807	-1.807	0.000	0.000	0.000	0.000
84	B	89	VAL	0	-0.007	0.012	6.563	-1.211	-1.211	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.019	-0.001	8.565	0.630	0.630	0.000	0.000	0.000	0.000
86	B	91	THR	0	-0.013	-0.039	10.709	-0.135	-0.135	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.009	0.001	13.316	0.062	0.062	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.055	-0.001	16.296	0.115	0.115	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.913	0.933	18.376	0.557	0.557	0.000	0.000	0.000	0.000
90	B	95	SER	0	-0.024	0.004	21.121	0.013	0.013	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.050	0.017	17.640	-0.071	-0.071	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.904	-0.963	19.597	-0.682	-0.682	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.901	-0.938	21.311	-0.637	-0.637	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.049	-0.009	12.540	-0.025	-0.025	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.057	-0.044	15.165	0.029	0.029	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.923	-0.945	12.900	-0.965	-0.965	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.012	-0.004	8.111	0.034	0.034	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.012	0.010	7.041	0.175	0.175	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.016	0.005	2.819	-1.570	-0.052	0.344	-0.418	-1.444	0.000
100	B	105	VAL	0	0.004	0.015	3.199	-1.878	-0.653	0.078	-0.548	-0.754	-0.006
101	B	106	THR	0	0.052	0.019	2.267	-4.593	-2.006	3.594	-1.647	-4.534	-0.008
102	B	107	HIS	0	0.078	0.037	4.631	-0.065	0.556	0.000	-0.078	-0.542	0.000
103	B	108	LEU	0	-0.064	-0.030	2.288	-11.204	-7.764	5.003	-2.779	-5.663	-0.006
104	B	109	MET	0	-0.001	-0.014	1.938	-8.067	-15.710	20.438	-5.289	-7.507	0.027
105	B	110	GLY	0	-0.040	-0.017	2.609	-5.003	-3.200	0.802	-0.605	-2.001	-0.014
106	B	111	ALA	0	0.005	0.019	4.847	0.012	0.186	-0.001	-0.007	-0.166	0.000
107	B	112	ASP	-1	-0.809	-0.910	7.461	1.402	1.402	0.000	0.000	0.000	0.000
108	B	113	LEU	0	0.030	0.010	8.688	0.003	0.003	0.000	0.000	0.000	0.000
109	B	114	ASN	0	0.077	0.009	11.760	-0.154	-0.154	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.171	-0.050	8.724	0.062	0.062	0.000	0.000	0.000	0.000
111	B	116	ILE	0	0.060	0.011	12.220	-0.084	-0.084	0.000	0.000	0.000	0.000
112	B	117	VAL	0	-0.059	-0.017	15.278	-0.056	-0.056	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.822	0.933	14.601	-1.202	-1.202	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.007	-0.013	17.592	-0.047	-0.047	0.000	0.000	0.000	0.000
115	B	120	GLN	0	0.002	0.015	19.180	-0.040	-0.040	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.841	0.922	21.827	-0.295	-0.295	0.000	0.000	0.000	0.000
117	B	122	LEU	0	-0.031	-0.011	19.375	-0.024	-0.024	0.000	0.000	0.000	0.000
118	B	123	THR	0	0.045	0.021	23.315	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.721	-0.858	23.639	0.084	0.084	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.857	-0.888	22.824	-0.035	-0.035	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.049	0.030	17.879	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.035	-0.028	19.070	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.047	-0.031	18.111	-0.034	-0.034	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.076	0.041	17.629	-0.017	-0.017	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.008	-0.005	14.733	-0.040	-0.040	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.015	-0.023	13.258	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.066	-0.074	13.438	-0.026	-0.026	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.038	0.006	11.545	-0.142	-0.142	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.052	-0.012	8.358	-0.077	-0.077	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.013	-0.009	8.712	-0.050	-0.050	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.846	0.927	11.002	0.632	0.632	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.018	0.003	7.046	-0.081	-0.081	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.035	-0.033	5.929	-0.135	-0.135	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.888	0.945	7.567	0.422	0.422	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.018	0.019	5.593	0.018	0.018	0.000	0.000	0.000	0.000
136	B	141	ILE	0	0.014	0.008	2.466	-1.428	-0.345	1.211	-0.323	-1.972	-0.003
137	B	142	HIS	0	-0.101	-0.069	5.609	0.088	0.088	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.069	-0.022	8.179	0.023	0.023	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.020	0.001	6.874	-0.049	-0.049	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.961	-0.980	8.988	-0.107	-0.107	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.060	-0.002	2.775	-0.389	0.260	0.253	-0.135	-0.768	0.000
142	B	147	ILE	0	-0.052	-0.038	6.025	-0.216	-0.216	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.007	-0.012	2.652	-1.149	0.580	1.106	-0.619	-2.216	0.000
144	B	149	ARG	1	0.886	0.939	4.135	-1.265	-1.127	0.000	0.002	-0.141	0.000
145	B	150	ASP	-1	-0.854	-0.911	6.236	0.671	0.671	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.057	0.043	5.680	0.000	0.000	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.876	0.922	7.985	-1.490	-1.490	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.048	0.015	9.314	-0.009	-0.009	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.041	0.008	8.381	-0.121	-0.121	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.053	-0.032	5.365	-0.256	-0.256	0.000	0.000	0.000	0.000
151	B	156	LEU	0	-0.030	-0.006	5.731	0.043	0.043	0.000	0.000	0.000	0.000
152	B	157	ALA	0	0.043	0.023	5.846	0.137	0.137	0.000	0.000	0.000	0.000
153	B	158	VAL	0	-0.023	-0.016	7.935	-0.143	-0.143	0.000	0.000	0.000	0.000
154	B	159	ASN	0	-0.001	0.010	9.915	0.207	0.207	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.953	-0.996	11.266	-0.076	-0.076	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.905	-0.939	14.169	-0.202	-0.202	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.106	-0.050	14.856	0.033	0.033	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.873	-0.913	12.536	-0.627	-0.627	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.033	-0.025	8.637	0.015	0.015	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.850	0.928	6.527	1.757	1.757	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.028	-0.015	2.561	-0.418	0.065	0.832	-0.181	-1.133	0.000
162	B	167	LEU	0	-0.028	-0.023	2.134	-5.235	-1.403	4.772	-2.807	-5.797	0.006
163	B	168	ASP	-1	-0.912	-0.953	2.193	-10.406	-6.745	4.204	-1.099	-6.765	0.013
164	B	169	PHE	0	0.022	0.000	2.533	-13.869	-8.818	8.439	-3.603	-9.886	-0.027
165	B	170	GLY	0	0.004	0.026	3.964	3.077	3.674	0.001	-0.046	-0.551	0.000
166	B	171	LEU	0	-0.039	-0.027	2.849	-3.976	-2.595	0.238	-0.320	-1.300	0.003
167	B	172	ALA	0	-0.035	-0.026	6.880	-0.408	-0.408	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.902	0.940	9.495	-0.863	-0.863	0.000	0.000	0.000	0.000
169	B	174	HIS	0	-0.063	-0.047	9.270	0.162	0.162	0.000	0.000	0.000	0.000
170	B	175	THR	0	-0.019	-0.022	14.452	-0.191	-0.191	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.884	-0.930	15.044	1.419	1.419	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.754	-0.879	12.447	2.537	2.537	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.795	-0.839	15.070	0.946	0.946	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.102	-0.045	11.893	-0.160	-0.160	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.046	-0.029	9.512	0.099	0.099	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.018	0.010	9.964	0.065	0.065	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.011	-0.023	10.857	-0.264	-0.264	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.006	0.002	11.698	-0.212	-0.212	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.068	0.045	14.074	0.138	0.138	0.000	0.000	0.000	0.000
180	B	185	THR	0	-0.043	-0.024	11.460	-0.026	-0.026	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.700	0.808	14.001	-0.947	-0.947	0.000	0.000	0.000	0.000
182	B	187	TRP	0	0.027	0.013	16.816	-0.036	-0.036	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.021	-0.036	12.945	-0.020	-0.020	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.861	0.944	10.288	-0.791	-0.791	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.047	0.028	13.938	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.008	0.009	15.828	0.020	0.020	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.731	-0.881	16.365	0.328	0.328	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.003	-0.006	11.901	-0.009	-0.009	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.118	-0.043	16.243	-0.004	-0.004	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.047	-0.012	18.909	-0.013	-0.013	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.068	-0.021	17.722	-0.014	-0.014	0.000	0.000	0.000	0.000
192	B	197	TRP	0	0.005	0.008	18.373	-0.030	-0.030	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.022	-0.028	17.771	0.008	0.008	0.000	0.000	0.000	0.000
194	B	199	HIS	0	-0.012	0.020	16.542	0.007	0.007	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.010	-0.013	10.676	0.065	0.065	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.094	0.059	12.866	0.032	0.032	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.080	0.017	9.485	0.069	0.069	0.000	0.000	0.000	0.000
198	B	203	THR	0	0.002	-0.004	10.660	0.030	0.030	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.051	-0.029	10.116	0.006	0.006	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.729	-0.860	7.013	0.842	0.842	0.000	0.000	0.000	0.000
201	B	206	ILE	0	0.011	0.008	10.261	-0.025	-0.025	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.015	0.007	13.209	-0.035	-0.035	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.003	-0.032	11.088	0.008	0.008	0.000	0.000	0.000	0.000
204	B	209	VAL	0	-0.003	0.002	10.776	0.012	0.012	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.042	0.014	13.184	-0.016	-0.016	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.092	-0.044	15.579	0.002	0.002	0.000	0.000	0.000	0.000
207	B	212	ILE	0	0.006	0.007	10.909	0.024	0.024	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.032	0.026	15.402	-0.008	-0.008	0.000	0.000	0.000	0.000
209	B	214	ALA	0	0.000	0.004	17.600	-0.011	-0.011	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.842	-0.891	17.778	0.698	0.698	0.000	0.000	0.000	0.000
211	B	216	LEU	0	-0.002	0.003	15.913	0.013	0.013	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.011	0.009	20.002	-0.016	-0.016	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.071	-0.037	23.186	0.005	0.005	0.000	0.000	0.000	0.000
214	B	219	GLY	0	-0.048	-0.015	22.485	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.947	0.970	22.015	-0.369	-0.369	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.019	0.015	19.052	-0.024	-0.024	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.001	0.014	20.306	-0.026	-0.026	0.000	0.000	0.000	0.000
218	B	223	PHE	0	-0.008	-0.016	19.933	-0.034	-0.034	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.024	0.009	21.124	0.036	0.036	0.000	0.000	0.000	0.000
220	B	225	GLY	0	0.015	0.016	22.285	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.022	-0.022	22.815	0.061	0.061	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.821	-0.913	22.943	0.536	0.536	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.074	0.000	17.621	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.006	0.009	22.416	-0.028	-0.028	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.858	-0.938	25.817	0.452	0.452	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.014	0.001	19.806	0.015	0.015	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.007	-0.001	21.554	-0.026	-0.026	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.926	0.969	24.261	-0.387	-0.387	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.050	-0.027	24.608	-0.033	-0.033	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.039	0.022	20.203	-0.021	-0.021	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.028	-0.011	24.501	-0.026	-0.026	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.921	0.966	27.653	-0.325	-0.325	0.000	0.000	0.000	0.000
233	B	238	LEU	0	-0.003	0.003	24.643	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	239	VAL	0	0.015	-0.005	23.746	-0.020	-0.020	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.029	0.026	27.229	-0.019	-0.019	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.031	-0.023	28.325	0.009	0.009	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.010	-0.007	27.309	-0.010	-0.010	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.026	0.029	29.268	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.033	-0.008	31.022	0.002	0.002	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.975	-0.993	28.537	0.063	0.063	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.037	0.027	24.492	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.021	-0.009	27.906	0.003	0.003	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.897	0.963	30.371	-0.047	-0.047	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.783	0.868	24.159	-0.100	-0.100	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.019	0.021	26.002	0.008	0.008	0.000	0.000	0.000	0.000
246	B	251	SER	0	0.014	0.006	25.526	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.025	0.015	25.952	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.873	-0.949	27.992	0.107	0.107	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.008	0.003	29.107	0.004	0.004	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.029	0.024	26.893	0.008	0.008	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.938	0.957	28.953	-0.102	-0.102	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.023	-0.009	31.153	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	258	TYR	0	-0.006	0.001	30.061	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.018	0.004	26.702	0.003	0.003	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.065	-0.046	31.169	-0.007	-0.007	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.081	-0.038	34.478	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.035	-0.007	30.195	0.003	0.003	0.000	0.000	0.000	0.000
258	B	263	THR	0	0.005	0.000	34.895	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	264	GLN	0	-0.011	0.001	35.062	0.009	0.009	0.000	0.000	0.000	0.000
260	B	265	MET	0	-0.033	-0.016	31.360	0.009	0.009	0.000	0.000	0.000	0.000
261	B	266	PRO	0	0.019	0.008	33.202	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.905	0.970	27.694	-0.140	-0.140	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.046	-0.007	30.190	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.027	0.003	30.467	-0.006	-0.006	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.047	0.021	23.749	0.012	0.012	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.028	0.024	29.053	0.009	0.009	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.053	-0.034	31.207	-0.004	-0.004	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.029	-0.006	27.466	0.008	0.008	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.044	-0.029	23.967	0.018	0.018	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.026	0.021	28.617	-0.013	-0.013	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.042	-0.024	30.489	-0.012	-0.012	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.025	0.001	26.154	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.010	-0.020	26.095	-0.011	-0.011	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.051	0.011	27.081	0.008	0.008	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.003	0.012	25.590	0.001	0.001	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.052	0.019	22.956	-0.004	-0.004	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.045	-0.020	23.192	0.015	0.015	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.774	-0.870	25.034	0.060	0.060	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.000	0.017	18.230	0.001	0.001	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.042	0.004	19.567	0.012	0.012	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.914	-0.978	21.702	0.151	0.151	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.795	0.907	21.567	-0.046	-0.046	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.001	0.010	15.511	0.007	0.007	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.047	-0.010	18.540	0.023	0.023	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.009	0.013	20.451	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.010	-0.006	20.720	0.016	0.016	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.822	-0.919	21.243	0.129	0.129	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.037	0.022	17.156	-0.022	-0.022	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.830	-0.893	18.394	0.081	0.081	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.833	0.912	20.726	-0.077	-0.077	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.693	0.851	15.801	-0.261	-0.261	0.000	0.000	0.000	0.000
292	B	297	ILE	0	-0.010	0.008	17.509	-0.017	-0.017	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.056	0.009	14.808	0.017	0.017	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.076	0.026	11.500	0.002	0.002	0.000	0.000	0.000	0.000
295	B	300	ALA	0	-0.010	-0.008	13.568	-0.023	-0.023	0.000	0.000	0.000	0.000
296	B	301	GLN	0	0.006	-0.007	15.791	0.015	0.015	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.013	-0.014	15.999	0.005	0.005	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.009	-0.003	13.507	0.015	0.015	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.022	0.042	17.546	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.091	-0.057	20.590	0.008	0.008	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.029	-0.001	22.388	-0.007	-0.007	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.085	-0.070	19.996	0.000	0.000	0.000	0.000	0.000	0.000
303	B	308	PHE	0	-0.007	-0.017	17.275	0.011	0.011	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.021	0.000	21.314	-0.028	-0.028	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.058	-0.020	23.840	-0.025	-0.025	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.064	-0.085	18.868	-0.019	-0.019	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.109	-0.073	18.981	-0.013	-0.013	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.789	-0.904	19.362	-0.315	-0.315	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.072	-0.028	19.300	-0.032	-0.032	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-1.001	-0.990	19.483	-0.338	-0.338	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.898	-0.951	17.296	-0.607	-0.607	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.760	-0.802	14.483	-0.307	-0.307	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.007	0.006	12.682	0.043	0.043	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.043	-0.032	11.134	0.014	0.014	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.007	-0.006	8.393	-0.078	-0.078	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.845	-0.897	10.118	-1.272	-1.272	0.000	0.000	0.000	0.000
317	B	322	PRO	0	0.017	-0.015	12.143	0.033	0.033	0.000	0.000	0.000	0.000
318	B	323	TYR	0	-0.076	-0.029	11.550	0.065	0.065	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.832	-0.923	11.526	-0.619	-0.619	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.028	0.001	7.269	-0.366	-0.366	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.046	-0.010	7.690	0.102	0.102	0.000	0.000	0.000	0.000
322	B	327	PHE	0	0.018	0.021	6.988	0.031	0.031	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-1.026	-1.040	9.076	0.075	0.075	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.024	0.001	11.057	-0.003	-0.003	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.957	0.986	12.462	0.770	0.770	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.936	-0.971	12.757	-0.349	-0.349	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.011	0.006	13.312	0.024	0.024	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.057	0.014	14.759	0.027	0.027	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.026	-0.021	13.178	-0.081	-0.081	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.868	-0.940	14.018	-0.786	-0.786	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.914	-0.958	15.325	-0.778	-0.778	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.017	-0.008	9.866	-0.141	-0.141	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.906	0.978	11.688	0.675	0.675	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.031	0.005	13.515	-0.149	-0.149	0.000	0.000	0.000	0.000
335	B	340	LEU	0	0.031	0.033	12.371	-0.071	-0.071	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.046	-0.046	9.721	-0.276	-0.276	0.000	0.000	0.000	0.000
337	B	342	TYR	0	-0.005	-0.020	11.857	-0.199	-0.199	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.880	-0.949	15.412	-1.207	-1.207	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.968	-0.989	11.068	-2.049	-2.049	0.000	0.000	0.000	0.000
340	B	345	VAL	0	0.005	-0.016	11.194	-0.193	-0.193	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.050	-0.015	13.139	0.039	0.039	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.050	-0.023	16.341	0.034	0.034	0.000	0.000	0.000	0.000
343	B	348	PHE	0	0.001	0.013	10.236	-0.047	-0.047	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.039	-0.014	14.056	0.161	0.161	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.081	-0.041	12.673	-0.111	-0.111	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.931	-0.953	11.416	-1.443	-1.443	0.000	0.000	0.000	0.000

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