FMO DATABASE

FMODB ID: PLN9P

Calculation Name: 2BAQ-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: [5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl](3-{[(2r)-2,3-dihydroxypropyl]oxy}phenyl)methanone

ligand 3-letter code: PQB

PDB ID: 2BAQ

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	-5747486.320787
FMO2-HF: Nuclear repulsion	5607240.246837
FMO2-HF: Total energy	-140246.07395
FMO2-MP2: Total energy	-140656.060725

3D Structure

Snapshot

Ligand structure

PQB

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.
-101.811	-66.348	56.430	-25.971	-65.920	-0.022

Interactive mode: IFIE and PIEDA for fragment #347(A:401:PQB)

Summations of interaction energy for fragment #347(A:401:PQB)

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.
-101.811	-66.348	56.43	-25.971	-65.92	0.022

Interaction energy analysis for fragmet #347(A:401:PQB)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.005

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	0.855	0.908	16.080	-0.317	-0.317	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.065	0.045	19.157	-0.029	-0.029	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.005	13.399	0.025	0.025	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.063	-0.067	14.486	-0.018	-0.018	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.896	0.949	16.253	-0.493	-0.493	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.068	0.023	13.750	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.951	-0.950	16.407	0.718	0.718	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.006	0.002	11.212	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.042	0.022	11.385	0.024	0.024	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.946	0.970	15.036	-0.600	-0.600	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.027	0.003	12.889	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.009	-0.008	15.717	0.052	0.052	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.035	-0.028	6.978	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.861	-0.939	12.901	0.494	0.494	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.035	0.028	10.073	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.008	0.004	11.662	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.858	-0.934	14.114	0.576	0.576	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.842	0.944	12.719	-0.366	-0.366	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.067	-0.058	10.028	0.030	0.030	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.002	0.007	12.728	0.003	0.003	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.037	-0.022	9.673	0.211	0.211	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.025	0.012	8.747	0.491	0.491	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.034	-0.016	5.339	-0.441	-0.441	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.022	-0.002	5.772	0.895	0.895	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.012	0.004	2.191	-2.739	-0.544	2.029	-1.038	-3.186	0.004
26	A	31	GLY	0	0.026	0.012	4.822	-0.628	-0.537	-0.001	-0.012	-0.078	0.000
27	A	32	SER	0	-0.002	-0.005	6.098	0.448	0.448	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.061	0.017	7.737	-0.269	-0.269	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.037	-0.015	8.966	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.020	-0.029	8.042	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.041	0.038	8.019	-0.095	-0.095	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.006	0.004	7.777	0.215	0.215	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.027	0.017	2.544	-5.539	-2.209	2.713	-1.595	-4.449	0.021
34	A	39	CYS	0	-0.069	-0.017	5.171	-0.265	-0.095	-0.001	-0.008	-0.162	0.000
35	A	40	ALA	0	0.041	0.016	3.110	-0.719	-0.075	0.058	-0.194	-0.508	0.001
36	A	41	ALA	0	0.007	-0.001	5.187	-1.340	-1.244	-0.001	-0.003	-0.091	0.000
37	A	42	PHE	0	-0.007	0.008	8.155	0.159	0.159	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.705	-0.829	9.933	0.375	0.375	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.023	-0.031	12.933	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.879	0.940	15.454	-0.355	-0.355	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.022	-0.041	12.600	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.001	0.017	14.454	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.019	0.022	10.212	0.062	0.062	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.929	0.958	3.605	-6.985	-6.252	0.004	-0.348	-0.389	0.002
45	A	50	VAL	0	0.009	0.001	5.924	-0.189	-0.189	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.022	-0.016	2.349	0.298	1.660	2.989	-1.420	-2.931	0.009
47	A	52	VAL	0	0.019	0.005	3.736	-3.177	-2.358	0.013	-0.161	-0.671	-0.001
48	A	53	LYS	1	0.846	0.946	2.482	-2.023	1.146	2.071	-1.514	-3.727	0.012
49	A	54	LYS	1	0.855	0.931	3.836	-1.561	-1.409	0.007	-0.005	-0.154	0.001
50	A	55	LEU	0	-0.003	-0.006	5.110	0.218	0.218	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.003	-0.005	8.347	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.884	0.930	11.818	-0.521	-0.521	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.087	0.064	10.995	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.050	0.009	12.692	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.042	-0.010	16.191	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.047	0.012	17.921	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.093	0.038	18.188	0.006	0.006	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.007	0.001	16.305	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.096	-0.060	14.414	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.032	0.036	13.443	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.866	0.945	14.149	0.225	0.225	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.907	0.962	10.461	0.077	0.077	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.016	-0.003	9.320	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.020	0.014	9.508	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.767	0.789	10.053	0.519	0.519	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.838	-0.920	3.593	-2.664	-2.117	0.010	-0.164	-0.393	-0.001
67	A	72	LEU	0	0.012	0.005	6.812	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.845	0.909	7.784	0.264	0.264	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.013	0.012	7.927	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.002	0.008	2.819	-1.062	0.244	0.367	-0.522	-1.151	0.003
71	A	76	LYS	1	0.775	0.867	6.950	0.292	0.292	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.052	-0.020	9.616	0.013	0.013	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.062	-0.007	8.066	0.048	0.048	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.929	0.955	10.530	0.449	0.449	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.088	0.034	12.216	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.859	-0.927	11.650	-0.433	-0.433	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.023	-0.002	11.366	0.106	0.106	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.019	-0.017	8.592	-0.209	-0.209	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.098	-0.019	2.268	-1.819	-0.170	3.120	-0.958	-3.810	0.004
80	A	85	GLY	0	0.077	0.037	6.333	-0.348	-0.348	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.100	-0.048	4.320	-0.425	-0.176	-0.001	-0.012	-0.236	0.000
82	A	87	LEU	0	0.009	0.005	6.684	0.239	0.239	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.867	-0.916	7.212	0.406	0.406	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.003	0.024	6.801	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.028	-0.017	8.420	0.012	0.012	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.021	-0.052	10.501	0.067	0.067	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.008	0.004	13.143	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.073	-0.005	15.968	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.926	0.927	18.090	-0.281	-0.281	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.008	0.000	20.744	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.078	0.029	19.319	0.024	0.024	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.927	-0.963	20.550	0.128	0.128	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.891	-0.919	20.446	0.259	0.259	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.064	-0.038	12.799	0.044	0.044	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.027	-0.030	16.476	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.934	-0.945	12.442	0.639	0.639	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.034	0.024	7.230	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.010	6.700	0.264	0.264	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.001	2.563	-2.122	-0.518	2.268	-1.430	-2.442	0.013
100	A	105	VAL	0	0.027	0.016	2.869	-4.231	-2.257	0.257	-1.056	-1.175	-0.013
101	A	106	THR	0	0.057	0.021	2.060	-7.351	-6.225	5.545	-2.184	-4.486	-0.018
102	A	107	HIS	0	0.069	0.035	4.384	0.394	0.840	0.000	-0.085	-0.362	0.000
103	A	108	LEU	0	-0.082	-0.034	2.215	-7.858	-5.250	8.176	-3.160	-7.623	0.015
104	A	109	MET	0	-0.015	0.001	1.979	-9.020	-8.662	8.857	-3.496	-5.718	0.041
105	A	110	GLY	0	0.045	0.010	2.091	-5.500	-5.083	4.015	-1.065	-3.367	0.005
106	A	111	ALA	0	-0.053	-0.025	2.364	-5.500	-4.637	2.456	0.164	-3.483	-0.017
107	A	112	ASP	-1	-0.802	-0.854	2.164	-14.785	-13.729	3.581	-1.081	-3.555	-0.031
108	A	113	LEU	0	0.097	0.056	4.533	1.106	1.220	0.000	-0.024	-0.090	0.000
109	A	114	ASN	0	-0.099	-0.081	8.163	0.027	0.027	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.008	-0.003	9.144	0.246	0.246	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.068	0.030	7.551	0.222	0.222	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.035	-0.013	11.265	0.195	0.195	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.811	0.897	13.941	0.990	0.990	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.033	0.001	14.920	0.125	0.125	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.019	-0.016	16.675	0.021	0.021	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.869	0.938	17.464	0.512	0.512	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.015	0.006	14.069	0.033	0.033	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.003	-0.007	18.124	0.017	0.017	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.748	-0.858	19.677	-0.458	-0.458	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.818	-0.882	21.486	-0.405	-0.405	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.069	0.033	14.798	0.023	0.023	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.044	-0.016	16.682	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.029	-0.016	17.543	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.060	15.293	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	-0.019	11.672	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.038	14.551	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.047	-0.047	16.584	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	0.021	13.583	0.049	0.049	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.015	-0.011	12.013	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.001	-0.007	14.165	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.860	0.919	16.424	0.446	0.446	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.011	-0.008	13.576	0.016	0.016	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.072	-0.065	13.673	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.850	0.893	15.830	0.461	0.461	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.067	0.051	12.696	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.036	0.023	10.687	0.025	0.025	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.150	-0.085	14.520	0.104	0.104	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.046	-0.022	17.732	0.070	0.070	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	-0.001	15.653	0.049	0.049	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.924	-0.965	17.191	-0.456	-0.456	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.032	0.009	11.733	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.034	-0.039	14.837	0.016	0.016	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.015	-0.028	7.466	0.338	0.338	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.878	0.908	12.355	0.666	0.666	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.873	-0.955	11.681	-0.827	-0.827	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.021	0.050	11.014	-0.102	-0.102	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.852	0.908	10.156	1.286	1.286	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.019	0.005	9.170	-0.273	-0.273	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.028	0.010	5.479	-0.289	-0.289	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.009	-0.001	5.357	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.021	-0.005	6.205	0.258	0.258	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.030	0.022	2.902	-1.478	-0.716	0.198	-0.248	-0.712	0.001
153	A	158	VAL	0	-0.014	-0.005	4.737	0.739	0.911	0.000	-0.012	-0.160	0.000
154	A	159	ASN	0	0.020	0.007	6.102	-0.407	-0.407	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.949	-0.999	7.210	-1.538	-1.538	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.914	-0.930	9.791	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.115	-0.053	11.114	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.872	-0.933	11.242	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.087	-0.064	9.034	0.096	0.096	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.907	0.946	6.564	0.435	0.435	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.029	-0.011	7.077	-0.309	-0.309	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.014	-0.013	2.265	-3.528	-0.535	1.174	-0.866	-3.300	0.002
163	A	168	ASP	-1	-0.741	-0.868	2.467	-17.145	-13.612	1.788	-2.063	-3.258	-0.029
164	A	169	PHE	0	-0.111	-0.072	3.597	2.072	2.458	0.000	-0.039	-0.348	0.000
165	A	170	GLY	0	0.031	0.024	3.787	-0.661	-0.209	0.003	-0.111	-0.344	-0.001
166	A	171	LEU	0	-0.035	-0.012	1.951	0.988	0.918	4.736	-1.252	-3.414	-0.001
167	A	172	ALA	0	-0.012	-0.030	5.601	-0.864	-0.864	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.861	0.890	4.357	2.725	2.882	-0.001	-0.009	-0.147	0.000
169	A	174	HIS	0	-0.037	0.024	10.066	-0.059	-0.059	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.060	-0.026	6.462	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.831	-0.925	8.906	0.749	0.749	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.944	-0.959	11.717	0.226	0.226	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.960	-0.969	14.599	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.071	-0.061	9.289	-0.275	-0.275	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.010	-0.003	12.612	-0.086	-0.086	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.035	-0.004	14.948	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.017	-0.009	12.025	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.009	-0.008	10.391	0.034	0.034	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.007	0.000	13.240	0.021	0.021	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.019	-0.004	14.551	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.883	0.939	15.767	0.323	0.323	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.020	-0.020	15.357	0.005	0.005	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.010	-0.042	13.921	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.846	0.936	15.444	0.635	0.635	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.059	0.019	19.923	0.037	0.037	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.014	0.020	22.501	0.014	0.014	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.774	-0.848	24.122	-0.431	-0.431	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.025	0.017	19.453	0.021	0.021	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.089	-0.045	22.062	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.083	-0.053	23.642	0.030	0.030	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.042	-0.030	25.875	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.043	0.026	27.097	0.021	0.021	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.049	-0.030	28.553	0.019	0.019	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.034	-0.008	27.582	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.072	0.067	19.787	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.075	0.051	23.075	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.123	0.034	19.358	-0.037	-0.037	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.044	-0.034	19.493	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.031	-0.013	17.868	0.016	0.016	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.718	-0.829	15.537	-0.991	-0.991	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.014	0.010	17.466	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.009	0.029	20.227	0.018	0.018	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.002	-0.012	15.710	0.010	0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.029	0.021	15.753	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.035	17.137	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.098	-0.055	17.690	0.036	0.036	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.029	0.000	12.480	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.006	-0.018	15.393	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.025	0.008	17.716	0.033	0.033	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.775	-0.815	14.181	-0.951	-0.951	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.029	-0.029	12.630	0.011	0.011	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.002	0.018	16.509	0.048	0.048	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.030	-0.006	20.182	0.042	0.042	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.031	0.021	17.826	0.042	0.042	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.881	0.926	18.169	0.357	0.357	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.023	-0.010	16.951	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.044	0.037	18.600	0.055	0.055	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.003	-0.009	20.465	0.050	0.050	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.018	0.021	20.166	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.036	0.011	21.181	0.038	0.038	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.026	-0.038	22.049	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.899	-0.950	24.350	-0.209	-0.209	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.054	0.010	22.713	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.002	0.007	26.453	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.827	-0.919	26.536	-0.278	-0.278	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.013	-0.004	21.400	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.003	0.005	25.531	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.944	0.977	28.362	0.238	0.238	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.074	-0.034	24.671	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.024	0.009	24.007	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.009	0.005	27.181	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.899	0.962	29.460	0.271	0.271	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.011	0.017	25.919	0.011	0.011	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.018	-0.012	27.771	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.004	0.011	30.832	0.010	0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.076	-0.052	33.511	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.025	0.001	33.837	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.064	0.045	36.224	0.011	0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.002	39.270	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.895	-0.958	39.268	-0.171	-0.171	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.043	-0.009	32.434	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.006	-0.011	36.048	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.891	0.956	38.014	0.173	0.173	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.786	0.879	33.708	0.257	0.257	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.007	0.022	32.644	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.057	0.031	32.961	0.016	0.016	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.036	0.000	33.145	0.016	0.016	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.816	-0.926	34.972	-0.140	-0.140	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.039	-0.025	34.768	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.011	-0.012	32.872	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.891	0.940	34.890	0.164	0.164	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.017	0.010	37.748	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.010	0.011	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.036	0.003	33.618	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.063	-0.036	36.980	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.066	-0.021	39.716	0.006	0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.021	-0.001	34.282	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.035	-0.013	38.846	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.030	0.021	38.333	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.002	34.460	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.010	0.011	37.436	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.957	0.981	33.114	0.248	0.248	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.065	-0.021	31.899	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.014	-0.007	33.138	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.091	0.033	26.696	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.034	0.021	29.409	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.041	-0.034	31.709	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.066	-0.023	26.980	0.005	0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.053	-0.020	23.135	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.015	0.011	27.369	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.029	-0.012	28.557	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.006	0.014	25.355	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.008	-0.004	25.987	0.039	0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.023	-0.001	27.653	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.024	0.015	28.062	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.026	23.758	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.028	25.207	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.842	-0.888	27.442	-0.303	-0.303	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.038	0.019	22.186	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.006	-0.013	21.530	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.903	-0.962	25.151	-0.296	-0.296	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.817	0.890	27.686	0.317	0.317	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.020	0.000	20.946	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.052	-0.021	22.030	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.024	0.027	25.769	0.031	0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.002	-0.026	27.871	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.815	-0.916	29.000	-0.280	-0.280	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.023	0.022	26.250	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.781	-0.867	27.739	-0.297	-0.297	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.806	0.895	30.359	0.254	0.254	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.717	0.822	23.173	0.456	0.456	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.002	0.028	24.747	0.004	0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.040	0.014	23.614	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.074	0.031	19.488	0.011	0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.026	0.004	21.474	0.018	0.018	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.017	-0.023	23.793	0.010	0.010	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.035	-0.019	22.534	0.018	0.018	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	-0.002	20.081	0.003	0.003	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.041	0.029	24.068	0.017	0.017	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.094	-0.035	26.166	0.014	0.014	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.037	-0.004	27.291	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.072	21.258	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.030	0.009	20.293	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.017	0.005	24.854	0.007	0.007	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.062	-0.038	24.787	0.032	0.032	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.085	-0.079	21.341	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.119	-0.084	23.841	0.018	0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.811	-0.911	24.590	-0.222	-0.222	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.043	-0.010	24.916	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-1.004	-0.988	26.635	-0.228	-0.228	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.874	-0.945	21.393	-0.289	-0.289	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.776	-0.802	21.005	-0.435	-0.435	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.044	18.884	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.036	19.667	-0.047	-0.047	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.024	-0.019	16.137	0.001	0.001	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.903	-0.943	17.695	-0.326	-0.326	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.011	18.002	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.002	0.000	12.860	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.893	17.481	-0.272	-0.272	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.034	-0.008	16.064	-0.048	-0.048	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.041	-0.024	17.991	0.027	0.027	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.033	-0.039	13.375	0.049	0.049	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.685	-0.779	14.625	-0.488	-0.488	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.053	-0.007	18.722	0.015	0.015	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.893	0.963	21.214	0.218	0.218	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.927	-0.953	21.712	-0.142	-0.142	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.008	-0.005	20.267	0.007	0.007	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.021	-0.002	22.887	0.007	0.007	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.036	-0.009	19.598	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.849	-0.943	19.630	0.097	0.097	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.901	-0.948	21.003	-0.030	-0.030	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.031	-0.018	16.556	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.881	0.940	16.223	-0.203	-0.203	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.062	0.012	16.722	0.023	0.023	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.022	0.012	17.082	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.030	-0.018	11.199	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.023	0.008	13.500	0.018	0.018	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.866	-0.929	15.539	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.885	-0.956	12.210	-0.219	-0.219	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.049	-0.030	10.901	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.012	-0.015	12.743	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.048	-0.012	15.557	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.032	-0.006	9.899	-0.027	-0.027	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.031	-0.021	13.866	0.041	0.041	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.060	-0.026	12.693	-0.041	-0.041	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.924	-0.953	12.064	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:PQB)