FMO DATABASE

FMODB ID: P8VYP

Calculation Name: 2GFS-A-Xray12

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: 2GFS

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5743022.787687
FMO2-HF: Nuclear repulsion	5602773.969444
FMO2-HF: Total energy	-140248.818243
FMO2-MP2: Total energy	-140658.004522

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.
-96.702	-65.388	57.563	-28.717	-60.165	0.006

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

Summations of interaction energy for fragment #347(A:361: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.
-96.702	-65.388	57.563	-28.717	-60.165	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	0.847	0.905	16.025	-0.179	-0.179	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.090	0.060	19.177	0.000	0.000	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.017	13.707	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.037	-0.029	15.170	0.003	0.003	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.955	0.969	16.642	-0.332	-0.332	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.041	0.018	13.757	-0.037	-0.037	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.975	-0.974	16.249	0.536	0.536	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.022	-0.001	11.717	0.033	0.033	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.019	-0.002	10.318	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.932	0.953	14.353	-0.574	-0.574	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.004	0.006	13.475	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.034	0.017	16.057	0.026	0.026	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.015	-0.007	7.369	0.022	0.022	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.912	-0.965	13.514	0.341	0.341	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.004	-0.001	10.594	0.001	0.001	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.034	-0.011	11.962	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.865	-0.954	14.539	0.266	0.266	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.787	0.893	13.138	0.096	0.096	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.051	-0.030	9.969	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.014	13.122	0.068	0.068	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.011	-0.021	11.220	0.033	0.033	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.012	0.019	9.728	0.219	0.219	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.003	-0.005	6.695	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.008	-0.001	6.495	0.129	0.129	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.019	0.009	2.400	-0.847	0.180	0.638	-0.243	-1.423	0.000
26	A	31	GLY	0	0.063	0.025	4.520	-0.500	-0.348	-0.001	-0.023	-0.128	0.000
27	A	32	SER	0	-0.095	-0.041	5.539	-0.677	-0.677	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.016	0.002	8.808	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.023	-0.008	6.636	0.183	0.183	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.058	0.036	2.595	-8.931	-3.389	4.547	-2.367	-7.722	-0.004
31	A	36	GLY	0	-0.018	0.007	4.886	1.593	1.816	-0.001	-0.012	-0.210	0.000
32	A	37	SER	0	-0.048	-0.032	7.497	-0.234	-0.234	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.041	0.013	3.320	-1.980	-0.457	0.062	-0.392	-1.193	0.001
34	A	39	CYS	0	-0.058	-0.005	5.815	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.017	0.013	3.731	-0.628	-0.449	0.002	-0.037	-0.144	0.000
36	A	41	ALA	0	0.007	-0.002	5.873	0.002	0.002	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.002	0.010	8.818	0.019	0.019	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.705	-0.820	11.028	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.045	13.003	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.866	0.933	15.404	-0.108	-0.108	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.011	-0.018	12.615	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.011	0.006	14.854	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.013	0.021	9.476	0.061	0.061	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.943	0.971	3.250	-6.960	-5.956	0.099	-0.485	-0.618	0.004
45	A	50	VAL	0	0.015	0.000	5.815	-0.219	-0.219	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.000	0.000	2.518	-0.533	0.713	2.249	-1.133	-2.362	0.006
47	A	52	VAL	0	-0.012	-0.006	3.800	-2.627	-1.876	0.012	-0.207	-0.556	-0.001
48	A	53	LYS	1	0.876	0.914	2.601	-7.919	-4.791	2.467	-1.669	-3.926	0.017
49	A	54	LYS	1	0.858	0.946	4.092	-0.862	-0.750	0.001	-0.021	-0.093	0.000
50	A	55	LEU	0	-0.011	-0.012	5.564	0.125	0.125	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.024	-0.016	8.722	-0.168	-0.168	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.966	0.962	12.090	-0.586	-0.586	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.039	0.044	10.824	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.043	0.007	12.899	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.016	0.001	16.317	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.018	0.000	18.005	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.047	18.255	0.032	0.032	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.013	0.002	16.667	0.009	0.009	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.009	-0.024	14.221	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.041	0.036	13.444	0.078	0.078	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.845	0.936	14.088	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.891	0.948	10.226	-0.468	-0.468	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.003	-0.007	9.262	0.097	0.097	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.038	0.028	9.320	0.070	0.070	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.802	0.884	10.587	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.850	-0.907	3.628	1.447	2.017	0.013	-0.180	-0.404	-0.001
67	A	72	LEU	0	-0.002	0.004	6.728	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.891	0.944	7.707	-0.163	-0.163	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.011	-0.004	7.870	-0.095	-0.095	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.007	-0.011	2.701	-1.453	-0.152	0.986	-0.698	-1.589	0.005
71	A	76	LYS	1	0.789	0.878	6.867	-0.271	-0.271	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.037	-0.013	9.583	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.093	-0.023	8.484	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.942	0.966	10.446	0.231	0.231	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.045	12.180	0.018	0.018	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.823	-0.901	11.614	-0.731	-0.731	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.007	0.000	11.274	0.001	0.001	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.021	-0.011	8.717	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.065	-0.013	2.693	-1.371	0.307	0.250	-0.481	-1.447	0.003
80	A	85	GLY	0	0.080	0.036	6.557	0.379	0.379	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.105	-0.049	4.300	-0.841	-0.614	-0.001	-0.012	-0.214	0.000
82	A	87	LEU	0	-0.009	-0.010	6.875	0.103	0.103	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.831	-0.911	7.411	0.199	0.199	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	-0.001	6.974	0.112	0.112	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.011	0.000	8.562	-0.061	-0.061	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.008	-0.019	10.586	0.112	0.112	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.001	0.001	13.372	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.009	16.250	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.945	0.961	18.505	-0.226	-0.226	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.012	-0.001	20.880	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.090	0.044	19.277	0.030	0.030	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.958	20.638	0.202	0.202	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.931	-0.956	20.781	0.277	0.277	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.084	-0.030	12.693	0.037	0.037	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.013	-0.027	16.390	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.922	-0.951	12.598	0.692	0.692	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	-0.007	7.321	-0.090	-0.090	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.011	0.001	6.909	0.271	0.271	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.014	2.573	-2.294	-0.503	1.428	-1.181	-2.039	0.011
100	A	105	VAL	0	0.018	0.013	3.083	-3.431	-1.896	0.103	-0.787	-0.851	-0.008
101	A	106	THR	0	0.024	0.033	1.801	-10.159	-14.398	15.629	-4.329	-7.062	-0.028
102	A	107	HIS	0	0.129	0.044	4.146	0.522	0.991	0.000	-0.093	-0.375	0.000
103	A	108	LEU	0	-0.084	-0.025	2.281	-11.896	-6.215	3.009	-3.016	-5.674	-0.007
104	A	109	MET	0	-0.003	-0.005	1.752	-8.376	-14.397	19.456	-6.002	-7.432	0.038
105	A	110	GLY	0	0.019	0.005	2.665	-12.270	-8.463	2.381	-2.001	-4.188	-0.022
106	A	111	ALA	0	-0.025	-0.016	2.270	-5.629	-2.714	2.411	-2.191	-3.136	-0.010
107	A	112	ASP	-1	-0.846	-0.908	2.381	-4.791	-4.069	0.657	0.537	-1.917	-0.005
108	A	113	LEU	0	0.084	0.025	3.830	0.522	0.720	0.012	-0.049	-0.160	0.000
109	A	114	ASN	0	-0.026	-0.007	6.758	0.645	0.645	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.127	-0.095	3.395	0.746	0.958	0.003	-0.034	-0.181	0.000
111	A	116	ILE	0	0.029	0.030	6.703	0.318	0.318	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.019	0.011	9.048	0.299	0.299	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.959	0.986	10.504	1.456	1.456	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.131	-0.066	13.159	0.085	0.085	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.022	-0.002	14.369	0.037	0.037	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.955	0.991	17.140	0.361	0.361	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.009	-0.004	14.419	0.011	0.011	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.027	-0.017	18.903	0.050	0.050	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.746	-0.877	20.698	-0.444	-0.444	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.867	-0.923	22.063	-0.390	-0.390	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.013	-0.001	17.142	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.029	-0.014	17.378	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.004	0.011	18.364	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.054	0.032	16.056	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.002	-0.002	12.034	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.010	-0.025	14.941	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.026	-0.025	17.058	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.017	0.007	14.126	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.027	-0.001	12.507	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.015	14.665	0.009	0.009	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.812	0.908	16.714	0.582	0.582	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.014	0.001	14.050	0.022	0.022	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.050	-0.037	14.199	0.019	0.019	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.879	0.940	16.193	0.439	0.439	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.034	12.966	0.041	0.041	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.011	11.219	0.041	0.041	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.082	-0.067	14.829	0.083	0.083	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.058	-0.020	18.089	0.056	0.056	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.005	0.007	15.857	0.039	0.039	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.939	-0.979	17.767	-0.239	-0.239	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.080	-0.031	11.975	0.026	0.026	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.029	-0.031	15.058	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.034	-0.019	8.420	0.241	0.241	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.868	0.916	12.515	0.399	0.399	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.890	-0.965	11.272	-0.659	-0.659	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.051	0.058	11.300	-0.139	-0.139	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.895	0.947	9.752	1.099	1.099	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.051	0.025	9.237	-0.241	-0.241	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.003	-0.012	5.799	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.098	-0.062	4.719	-1.256	-1.100	-0.001	-0.014	-0.141	0.000
151	A	156	LEU	0	0.040	0.026	6.126	0.313	0.313	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.003	0.006	3.235	-1.214	-0.516	0.104	-0.215	-0.587	0.001
153	A	158	VAL	0	-0.007	0.001	5.146	0.290	0.428	-0.001	-0.008	-0.128	0.000
154	A	159	ASN	0	-0.047	-0.056	6.594	-0.137	-0.137	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.920	-0.983	7.850	-0.606	-0.606	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.910	-0.932	10.674	-0.362	-0.362	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.101	-0.064	12.233	0.008	0.008	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.822	-0.864	11.590	-0.555	-0.555	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.023	9.545	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.839	0.905	6.210	1.272	1.272	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.008	0.002	7.305	-0.277	-0.277	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.015	0.001	2.541	-2.995	-0.556	0.923	-0.632	-2.731	0.002
163	A	168	ASP	-1	-0.904	-0.964	2.978	-2.454	-0.397	0.127	-0.738	-1.446	-0.008
164	A	169	PHE	0	0.052	0.021	5.184	0.395	0.488	-0.001	-0.004	-0.088	0.000
165	A	170	GLY	0	-0.023	-0.011	7.714	0.231	0.231	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.010	-0.007	7.721	0.242	0.242	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.007	0.013	11.233	0.014	0.014	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.819	0.906	12.529	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.015	0.007	12.247	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.046	-0.019	15.862	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.864	-0.940	19.199	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.963	-0.970	21.362	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.814	-0.895	15.765	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.044	0.005	17.980	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.033	-0.024	20.054	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.012	0.011	21.700	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.008	-0.006	20.205	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.007	0.007	17.075	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.060	0.011	13.325	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.089	-0.078	13.573	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.855	0.910	15.037	0.331	0.331	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	-0.007	16.215	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.037	-0.048	13.946	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.938	0.987	16.492	0.396	0.396	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.025	19.486	0.024	0.024	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.020	0.006	22.665	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.754	-0.881	24.330	-0.298	-0.298	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.006	0.003	18.770	0.025	0.025	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.090	-0.023	22.719	0.014	0.014	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.014	-0.021	23.559	0.024	0.024	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.045	-0.008	24.364	0.017	0.017	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.003	-0.007	26.651	0.012	0.012	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.022	-0.029	27.397	0.012	0.012	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.014	0.020	25.472	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.030	0.028	19.091	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.091	0.047	22.814	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.084	0.032	19.114	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.037	-0.028	19.896	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.037	-0.020	18.233	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.684	-0.838	15.942	-0.683	-0.683	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.026	-0.001	17.976	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.003	0.006	20.519	0.008	0.008	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.013	15.858	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.007	16.185	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.022	17.479	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.089	-0.040	17.756	0.026	0.026	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.012	12.911	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.009	0.019	15.768	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.006	-0.012	18.284	0.024	0.024	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.844	-0.894	14.743	-0.879	-0.879	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.002	0.005	13.187	0.001	0.001	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.016	17.047	0.042	0.042	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.078	-0.043	20.475	0.040	0.040	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.010	0.011	18.007	0.041	0.041	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.844	0.914	18.793	0.482	0.482	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.024	17.090	0.001	0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.027	0.023	18.990	0.050	0.050	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.017	20.680	0.050	0.050	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.022	0.017	20.487	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.001	-0.008	21.517	0.033	0.033	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.019	-0.037	22.725	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.848	-0.919	24.926	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.074	0.028	23.936	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.012	-0.001	26.136	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.891	-0.942	27.108	-0.252	-0.252	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.001	20.826	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.015	0.001	25.832	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.941	0.965	28.298	0.169	0.169	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.036	-0.009	25.078	0.005	0.005	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.017	0.016	24.012	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.025	27.630	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.934	0.972	30.946	0.223	0.223	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.020	0.029	26.484	0.008	0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.024	28.068	0.008	0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.021	31.128	0.010	0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.017	-0.010	33.463	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.016	-0.002	33.997	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.036	36.171	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.017	38.596	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.915	-0.954	37.441	-0.159	-0.159	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.061	0.034	31.651	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.020	0.002	35.121	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.945	36.978	0.127	0.127	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.782	0.874	32.836	0.191	0.191	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.041	0.013	32.174	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.023	-0.012	31.554	0.011	0.011	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.027	0.018	31.691	0.014	0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.909	-0.979	33.666	-0.091	-0.091	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.059	0.033	35.349	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.006	0.003	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.898	0.952	34.306	0.105	0.105	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.030	-0.014	36.700	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.057	0.031	33.279	0.002	0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.029	33.050	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.055	-0.032	36.941	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.082	-0.048	38.724	0.004	0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.055	-0.019	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.010	39.054	0.004	0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.015	-0.011	38.989	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.025	-0.014	34.102	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.015	37.495	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.896	0.947	32.477	0.240	0.240	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.027	-0.002	32.285	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.011	0.008	33.707	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.097	0.027	27.053	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.026	30.135	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.057	-0.032	32.419	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.049	-0.008	27.257	0.005	0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.018	23.471	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.018	0.009	27.866	0.005	0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.037	-0.019	29.084	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.003	26.414	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.038	0.003	26.926	0.040	0.040	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.000	28.475	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.010	28.832	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.048	0.023	24.500	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.019	26.002	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.805	-0.882	28.247	-0.278	-0.278	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.005	0.002	23.076	0.002	0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.026	-0.005	21.972	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.957	-0.983	25.487	-0.259	-0.259	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.840	0.923	27.968	0.289	0.289	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.005	0.011	20.996	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.055	-0.018	22.228	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.021	0.018	25.949	0.027	0.027	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.008	28.084	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.837	-0.911	29.297	-0.209	-0.209	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.059	0.021	25.964	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.865	-0.916	27.662	-0.216	-0.216	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.791	0.877	30.183	0.192	0.192	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.697	0.852	23.896	0.341	0.341	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.003	0.017	25.065	0.009	0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.047	0.000	24.196	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.024	20.201	0.002	0.002	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.004	22.180	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.001	24.635	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.017	23.340	0.011	0.011	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.006	20.700	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.035	24.535	0.009	0.009	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.104	-0.060	26.777	0.013	0.013	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	-0.003	27.906	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.083	-0.063	21.890	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.003	-0.003	20.915	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	0.000	25.378	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.081	-0.050	25.060	0.029	0.029	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.015	-0.019	21.822	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.103	-0.053	24.381	0.018	0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.790	-0.899	25.069	-0.265	-0.265	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.089	-0.037	25.494	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.976	-0.978	27.028	-0.235	-0.235	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.909	-0.948	21.777	-0.394	-0.394	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.802	-0.873	21.267	-0.454	-0.454	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.019	0.019	18.777	0.020	0.020	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.030	19.774	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.015	16.414	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.935	18.075	-0.234	-0.234	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.012	-0.023	18.276	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.006	-0.001	12.808	0.027	0.027	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.885	17.628	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.035	0.001	16.005	0.048	0.048	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.032	-0.034	18.174	0.023	0.023	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.024	-0.017	13.697	0.022	0.022	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.708	-0.855	14.969	0.006	0.006	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.095	-0.031	19.013	0.010	0.010	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.942	0.977	21.628	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.905	-0.952	21.958	0.062	0.062	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.035	-0.017	20.388	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.005	-0.008	22.755	0.013	0.013	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.015	19.094	0.008	0.008	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.871	-0.942	19.545	0.238	0.238	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.870	-0.926	20.976	0.118	0.118	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.016	-0.012	16.491	0.007	0.007	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.836	0.934	16.128	-0.255	-0.255	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	0.004	16.657	0.019	0.019	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.001	0.012	16.804	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.046	-0.045	11.299	0.022	0.022	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.018	0.000	13.402	0.027	0.027	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.925	15.601	0.142	0.142	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.908	-0.946	12.194	0.073	0.073	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.039	-0.017	10.497	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.054	-0.028	12.575	-0.043	-0.043	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.024	15.640	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.012	9.939	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.011	13.666	0.009	0.009	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.077	-0.035	12.902	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.950	11.650	-0.289	-0.289	0.000	0.000	0.000	0.000

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