FMO DATABASE

FMODB ID: X17ZX

Calculation Name: 1BL6-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-fluorophenyl)-1-cycloropropylmethyl-5-(4-pyridyl)-imidazole

ligand 3-letter code: SB6

PDB ID: 1BL6

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

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. 1.20170327

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	-5734566.63412
FMO2-HF: Nuclear repulsion	5594659.050976
FMO2-HF: Total energy	-139907.583144
FMO2-MP2: Total energy	-140316.821554

3D Structure

Snapshot

Ligand structure

SB6

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.
-86.687	-57.777	43.846	-23.012	-49.749	-0.101

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB6)

Summations of interaction energy for fragment #347(A:800:SB6)

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.
-86.687	-57.777	43.846	-23.012	-49.749	0.101

Interaction energy analysis for fragmet #347(A:800:SB6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.098 / 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

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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	0.855	0.904	15.348	-0.788	-0.788	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.095	0.065	18.525	0.019	0.019	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.012	0.019	13.627	0.021	0.021	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.050	-0.031	14.449	-0.104	-0.104	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.960	0.987	16.362	-0.581	-0.581	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.058	0.008	15.033	-0.130	-0.130	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.972	-0.974	16.076	0.459	0.459	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.037	0.019	12.402	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.011	-0.001	10.899	0.079	0.079	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.966	0.979	14.428	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.025	0.012	12.388	0.101	0.101	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.023	-0.013	15.252	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.021	-0.014	7.092	0.179	0.179	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.968	13.334	0.706	0.706	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.013	9.893	0.151	0.151	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.017	-0.007	11.542	-0.171	-0.171	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.847	-0.953	13.915	0.564	0.564	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.768	0.889	11.641	-1.214	-1.214	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.054	-0.065	9.043	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	-0.018	12.197	-0.103	-0.103	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.015	12.830	0.013	0.013	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.006	0.008	10.099	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.010	0.001	9.308	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.027	-0.022	8.278	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.001	-0.001	3.372	-0.564	-0.005	0.019	-0.096	-0.482	0.000
26	A	31	GLY	0	0.027	0.028	3.562	-2.407	-1.840	0.010	-0.210	-0.367	-0.001
27	A	32	SER	0	-0.036	-0.028	4.153	0.459	0.680	0.001	-0.028	-0.194	0.000
28	A	33	GLY	0	0.022	0.020	5.572	-0.643	-0.643	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.009	-0.013	6.367	0.447	0.447	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.070	-0.036	2.367	-13.034	-8.150	4.507	-3.430	-5.962	0.039
31	A	36	GLY	0	0.041	0.020	7.295	0.420	0.420	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.001	0.014	6.179	-0.278	-0.278	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.023	0.021	2.367	-0.819	1.451	0.941	-0.611	-2.601	0.003
34	A	39	CYS	0	-0.030	-0.001	5.401	-1.042	-1.042	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.016	0.031	5.272	0.355	0.355	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.015	-0.014	6.241	-0.201	-0.201	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.036	0.000	9.108	0.186	0.186	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.688	-0.792	10.105	1.018	1.018	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.030	12.081	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.940	14.551	-0.712	-0.712	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.015	-0.011	11.708	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.008	0.016	14.647	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.002	0.011	9.005	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.924	0.969	7.988	-0.511	-0.511	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.016	-0.031	5.922	0.265	0.265	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.051	0.017	2.719	-2.621	-0.899	3.066	-1.360	-3.428	0.012
47	A	52	VAL	0	-0.019	-0.011	2.699	-3.976	-2.057	0.546	-1.039	-1.426	-0.014
48	A	53	LYS	1	0.845	0.917	2.717	-29.320	-22.627	4.805	-3.580	-7.918	0.049
49	A	54	LYS	1	0.862	0.943	4.233	-1.928	-1.737	0.003	-0.045	-0.150	0.000
50	A	55	LEU	0	-0.010	-0.017	6.690	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.009	-0.017	9.543	-0.428	-0.428	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.945	0.981	12.729	-1.220	-1.220	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.035	0.026	12.129	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.076	0.020	13.901	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.060	-0.023	15.601	-0.219	-0.219	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	-0.038	18.475	-0.108	-0.108	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.059	18.758	0.106	0.106	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.045	0.028	17.691	0.056	0.056	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.001	0.015	13.776	0.076	0.076	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.033	0.021	13.977	0.214	0.214	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.853	0.943	14.799	-0.472	-0.472	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.886	0.957	7.860	-2.200	-2.200	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.021	-0.013	9.885	0.330	0.330	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.027	0.023	9.820	0.129	0.129	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.825	0.902	10.991	-0.872	-0.872	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.878	-0.936	4.250	7.103	7.396	0.001	-0.028	-0.266	0.000
67	A	72	LEU	0	-0.019	0.001	6.716	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.907	0.952	8.069	-0.904	-0.904	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	-0.005	7.772	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.018	2.380	-1.057	-0.312	0.512	-0.222	-1.035	-0.002
71	A	76	LYS	1	0.751	0.870	6.350	-1.187	-1.187	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.050	-0.015	9.364	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.040	0.004	8.168	-0.165	-0.165	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.919	0.953	9.826	-0.593	-0.593	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.100	0.057	11.939	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.834	-0.915	11.793	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.018	0.005	11.084	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.038	-0.009	8.800	-0.247	-0.247	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.053	-0.017	2.517	-1.021	-0.586	2.499	-0.508	-2.427	0.001
80	A	85	GLY	0	0.074	0.044	6.672	0.276	0.276	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.043	0.007	3.455	0.015	0.489	0.010	-0.123	-0.361	0.001
82	A	87	LEU	0	-0.007	-0.006	5.347	-0.434	-0.434	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.895	5.868	1.283	1.283	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.006	0.014	5.515	1.016	1.016	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.032	-0.010	7.468	-0.447	-0.447	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.029	10.192	0.191	0.191	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	-0.002	12.992	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.060	0.001	16.040	-0.104	-0.104	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.945	0.953	18.072	-0.557	-0.557	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.004	0.010	20.799	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.029	19.716	0.064	0.064	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.978	21.034	0.590	0.590	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.892	-0.934	21.415	0.689	0.689	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.115	-0.043	13.327	0.093	0.093	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.028	-0.035	16.806	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.934	-0.949	12.899	1.470	1.470	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.026	0.002	7.735	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.011	0.008	7.143	0.322	0.322	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.009	0.004	2.657	-2.027	-0.484	1.213	-0.929	-1.828	0.008
100	A	105	VAL	0	0.009	0.003	3.074	-3.551	-1.173	0.401	-1.127	-1.651	-0.002
101	A	106	THR	0	-0.024	-0.051	2.712	-3.550	-0.431	3.030	-1.410	-4.739	0.007
102	A	107	HIS	0	0.076	0.026	4.441	-0.074	0.411	0.000	-0.072	-0.413	0.000
103	A	108	LEU	0	-0.031	-0.018	2.313	-7.776	-4.254	3.711	-2.603	-4.630	-0.007
104	A	109	MET	0	-0.005	-0.003	1.765	-6.392	-13.864	18.229	-4.264	-6.493	0.016
105	A	110	GLY	0	-0.017	-0.003	3.794	-0.404	0.088	0.044	0.016	-0.552	0.001
106	A	111	ALA	0	0.011	0.010	6.410	-0.897	-0.897	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.823	-0.913	5.741	-4.576	-4.576	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.055	0.020	7.643	0.600	0.600	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.047	-0.027	9.140	0.753	0.753	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.087	-0.027	8.839	0.139	0.139	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.039	0.025	11.653	0.224	0.224	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.033	0.020	14.493	0.184	0.184	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.858	0.917	12.148	2.055	2.055	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.037	-0.019	16.477	0.066	0.066	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.049	-0.020	19.458	0.107	0.107	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.979	1.020	20.610	0.444	0.444	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.014	-0.002	17.965	0.019	0.019	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.011	-0.008	22.427	0.022	0.022	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.737	-0.865	23.831	-0.451	-0.451	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.878	-0.934	24.892	-0.380	-0.380	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.020	0.004	20.204	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.047	-0.020	20.082	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.035	20.924	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.042	0.032	16.855	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.012	0.002	14.712	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.022	16.719	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.035	-0.029	18.888	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.015	-0.013	14.493	0.042	0.042	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.053	-0.015	13.949	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.017	15.412	0.050	0.050	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.796	0.906	16.434	0.333	0.333	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.024	0.006	14.097	0.068	0.068	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.029	15.011	0.064	0.064	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.894	0.954	16.571	0.222	0.222	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.019	0.025	12.856	0.067	0.067	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.001	0.011	11.707	0.065	0.065	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.118	-0.079	15.234	0.076	0.076	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.064	-0.017	18.332	0.055	0.055	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.007	16.018	0.032	0.032	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.923	-0.959	17.797	0.113	0.113	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.041	-0.001	12.665	0.050	0.050	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.021	-0.027	15.639	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.004	-0.003	8.789	0.350	0.350	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.901	0.933	12.446	0.056	0.056	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.897	-0.942	9.540	-1.449	-1.449	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.042	0.042	10.310	-0.388	-0.388	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.896	0.932	8.067	2.472	2.472	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.058	0.027	9.605	-0.384	-0.384	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.027	-0.024	5.908	0.221	0.221	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.027	-0.016	4.941	-3.587	-3.397	-0.001	-0.006	-0.183	0.000
151	A	156	LEU	0	-0.033	-0.007	6.476	0.567	0.567	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.018	0.007	5.361	-0.260	-0.260	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.028	-0.012	7.342	0.472	0.472	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.035	-0.014	9.344	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.936	-0.998	10.696	-0.308	-0.308	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.884	-0.926	13.931	-0.317	-0.317	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.134	-0.089	14.339	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.850	-0.868	11.821	-0.340	-0.340	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.024	-0.021	10.308	-0.173	-0.173	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.881	0.938	5.856	0.828	0.828	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.034	-0.018	8.003	-0.536	-0.536	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.010	-0.023	3.375	-1.186	0.098	0.042	-0.223	-1.103	0.000
163	A	168	ASP	-1	-0.923	-0.956	3.031	-5.809	-3.413	0.257	-1.114	-1.540	-0.010
164	A	169	PHE	0	-0.026	-0.019	5.599	-0.183	-0.183	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.020	0.004	8.201	0.330	0.330	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.079	-0.047	10.829	0.243	0.243	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.043	0.004	8.863	0.357	0.357	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.887	0.940	5.546	-0.188	-0.188	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.010	0.006	10.985	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.046	-0.039	12.129	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.897	-0.928	14.168	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.918	-0.948	16.132	-0.246	-0.246	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.926	-0.956	11.576	-0.646	-0.646	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.032	-0.023	14.972	-0.191	-0.191	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.009	0.018	17.396	0.022	0.022	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.041	0.032	19.136	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.002	0.007	20.286	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.023	0.000	15.195	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.071	0.005	12.843	0.033	0.033	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.073	-0.045	11.167	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.855	0.879	13.116	0.668	0.668	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.052	0.007	16.472	0.028	0.028	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.027	-0.044	14.067	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.878	0.965	13.975	0.658	0.658	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.049	0.027	18.210	0.022	0.022	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.017	0.002	21.560	0.013	0.013	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.742	-0.853	23.675	-0.290	-0.290	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.000	0.009	17.857	0.038	0.038	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.097	-0.022	20.800	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.029	-0.019	21.775	0.012	0.012	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.064	-0.029	21.964	0.042	0.042	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.000	0.009	25.181	0.018	0.018	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.002	-0.015	26.854	0.017	0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.010	0.007	25.416	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.037	0.022	18.681	0.005	0.005	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.093	0.033	22.589	0.014	0.014	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.114	0.025	19.690	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.014	0.029	20.135	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.059	-0.025	18.169	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.712	-0.845	16.076	-0.555	-0.555	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.027	-0.004	18.149	-0.087	-0.087	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.020	-0.005	19.927	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.000	-0.015	15.470	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.008	16.911	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.030	18.124	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.092	-0.037	18.009	0.017	0.017	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.008	13.546	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.019	17.330	0.009	0.009	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.009	-0.014	20.324	0.028	0.028	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.830	-0.893	16.379	-1.233	-1.233	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.019	0.012	15.909	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.002	0.012	19.869	0.051	0.051	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.112	-0.065	23.296	0.037	0.037	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.013	-0.005	20.793	0.031	0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.867	0.935	21.301	0.678	0.678	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.024	0.021	17.884	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.019	0.018	20.113	0.067	0.067	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.014	21.117	0.069	0.069	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.005	0.008	20.510	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.031	0.007	21.511	0.041	0.041	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.052	-0.056	21.902	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.859	-0.929	23.164	-0.363	-0.363	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.064	0.013	20.871	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.005	0.004	24.340	0.004	0.004	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.831	-0.906	26.210	-0.428	-0.428	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	0.003	19.724	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.003	0.011	24.967	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.929	0.963	27.124	0.280	0.280	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.009	24.723	0.014	0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.002	0.008	23.183	0.003	0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.020	27.349	0.019	0.019	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.950	0.983	30.552	0.360	0.360	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.007	-0.011	27.095	0.012	0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.018	28.084	0.013	0.013	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.023	31.130	0.019	0.019	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.023	-0.022	32.917	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	-0.003	32.631	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.037	0.034	35.122	0.007	0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.014	-0.010	37.726	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.904	-0.949	37.344	-0.119	-0.119	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.069	0.022	31.140	0.007	0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.040	0.018	34.527	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.872	0.934	36.270	0.079	0.079	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.792	0.888	33.023	0.139	0.139	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.042	0.010	30.983	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.043	0.006	30.947	0.005	0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.019	0.029	31.589	0.007	0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.856	-0.943	33.389	-0.072	-0.072	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.008	0.000	33.760	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.013	0.002	31.192	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.926	0.977	33.086	0.069	0.069	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.008	0.001	36.005	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.010	-0.002	31.518	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.014	0.014	31.854	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.059	-0.034	35.339	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.093	-0.045	37.385	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.066	-0.029	33.221	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.005	37.905	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.003	-0.004	38.304	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.003	0.000	34.278	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.012	0.009	37.253	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.935	0.982	32.465	0.263	0.263	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.052	-0.001	31.521	0.013	0.013	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.012	-0.018	34.587	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.090	0.029	27.937	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.040	0.047	31.853	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.033	-0.031	34.277	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.048	-0.011	28.846	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.042	-0.036	25.461	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.008	0.000	30.008	0.013	0.013	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.017	31.775	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.003	0.017	28.738	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.053	0.036	29.507	0.043	0.043	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.043	0.004	30.709	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.001	0.005	30.861	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.021	26.748	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.040	-0.030	28.002	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.804	-0.871	30.086	-0.261	-0.261	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.006	0.002	24.623	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.031	-0.002	23.589	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.956	-0.995	26.765	-0.283	-0.283	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.831	0.915	28.751	0.266	0.266	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.005	21.956	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.045	-0.019	22.718	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.010	26.145	0.023	0.023	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.009	-0.015	27.724	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.863	-0.948	28.675	-0.161	-0.161	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.048	0.018	25.990	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.855	-0.907	27.738	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.787	0.888	30.137	0.153	0.153	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.697	0.826	23.485	0.317	0.317	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.018	25.740	0.022	0.022	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.049	0.000	24.495	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.060	0.029	20.546	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.029	0.005	22.534	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	0.002	24.834	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.021	23.764	0.003	0.003	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.029	-0.006	20.903	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.039	0.027	24.877	0.006	0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.128	-0.072	27.800	0.007	0.007	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.015	-0.006	28.826	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.074	24.125	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.018	0.006	22.969	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.010	0.010	26.477	0.014	0.014	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.029	-0.021	26.468	0.029	0.029	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.031	-0.026	22.319	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.111	-0.060	24.197	0.023	0.023	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.817	-0.907	24.940	-0.104	-0.104	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.081	-0.035	25.229	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.958	-0.975	26.432	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.905	-0.940	21.339	-0.109	-0.109	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.872	20.987	-0.284	-0.284	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.026	0.008	18.993	0.010	0.010	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.018	19.895	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.030	16.300	0.022	0.022	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.915	-0.936	17.661	0.241	0.241	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.010	-0.023	18.254	0.001	0.001	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.019	-0.011	13.001	0.096	0.096	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.836	-0.862	17.623	0.363	0.363	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.037	-0.037	16.676	0.117	0.117	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.060	-0.063	18.218	0.002	0.002	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.020	-0.006	14.226	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.746	-0.879	15.728	0.635	0.635	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.067	-0.026	19.577	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.896	0.966	21.581	-0.398	-0.398	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.944	-0.976	22.765	0.391	0.391	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.000	0.014	20.788	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.045	0.014	23.556	0.006	0.006	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.039	-0.004	19.957	0.048	0.048	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.887	-0.956	20.310	0.676	0.676	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.857	-0.932	21.852	0.492	0.492	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.010	-0.002	17.247	0.055	0.055	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.873	0.955	17.120	-0.786	-0.786	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	-0.001	17.179	0.097	0.097	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.073	0.047	17.088	0.011	0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.063	-0.051	12.186	0.117	0.117	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.025	-0.010	13.701	0.112	0.112	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.841	-0.908	15.772	0.728	0.728	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.945	-0.969	12.525	0.956	0.956	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.070	-0.027	10.562	0.094	0.094	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.050	-0.031	12.385	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.016	-0.005	15.384	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.010	9.288	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.005	0.006	12.907	-0.051	-0.051	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.096	-0.052	11.591	0.027	0.027	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.947	10.223	0.555	0.555	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB6)