FMO DATABASE

FMODB ID: PJZ9P

Calculation Name: 2BAQ-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: 2BAQ

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	-5755301.66609
FMO2-HF: Nuclear repulsion	5615055.384829
FMO2-HF: Total energy	-140246.281261
FMO2-MP2: Total energy	-140655.867342

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.
-104.183	-67.587	55.660	-26.725	-65.530	-0.033

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.
-104.183	-67.587	55.66	-26.725	-65.53	0.033

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 : 0.034 / 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	A	6	PRO	1	0.855	0.908	16.116	-0.161	-0.161	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.066	0.045	19.176	-0.032	-0.032	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.015	0.005	13.418	0.022	0.022	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.057	-0.064	14.514	0.021	0.021	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.887	0.947	16.272	-0.389	-0.389	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.052	0.019	13.739	-0.038	-0.038	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.936	-0.957	16.422	0.582	0.582	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.000	-0.003	11.217	0.046	0.046	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.027	0.018	11.400	0.039	0.039	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.951	0.976	15.029	-0.525	-0.525	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.035	-0.002	12.892	-0.115	-0.115	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.018	-0.005	15.728	0.065	0.065	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.013	-0.022	7.005	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.861	-0.940	12.948	0.381	0.381	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.034	0.027	10.092	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.007	0.000	11.629	0.014	0.014	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.850	-0.930	14.133	0.491	0.491	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.831	0.942	12.723	0.042	0.042	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.062	-0.068	10.041	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.003	0.016	12.744	0.075	0.075	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.035	-0.023	9.675	0.146	0.146	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.033	0.017	8.747	0.535	0.535	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.033	-0.016	5.367	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.001	-0.018	5.772	0.511	0.511	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.021	-0.003	2.162	-0.887	-1.077	4.873	-1.188	-3.495	0.006
26	A	31	GLY	0	0.067	0.030	4.868	-1.044	-0.919	-0.001	-0.011	-0.113	0.000
27	A	32	SER	0	-0.034	-0.017	6.085	0.761	0.761	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.078	0.029	7.696	-0.372	-0.372	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.042	-0.024	8.966	0.021	0.021	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.015	-0.029	8.057	0.020	0.020	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.043	0.039	8.028	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.022	0.000	7.785	0.007	0.007	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.025	0.014	2.540	-5.554	-2.146	2.704	-1.650	-4.462	0.022
34	A	39	CYS	0	-0.083	-0.015	5.184	-0.393	-0.221	-0.001	-0.008	-0.163	0.000
35	A	40	ALA	0	0.031	0.011	3.133	-1.035	-0.347	0.057	-0.229	-0.516	0.001
36	A	41	ALA	0	0.003	-0.003	5.197	-0.665	-0.571	-0.001	-0.003	-0.090	0.000
37	A	42	PHE	0	0.001	0.009	8.124	-0.074	-0.074	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.712	-0.835	9.933	0.015	0.015	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.048	-0.038	12.751	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.944	15.475	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.022	-0.039	12.520	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.006	0.019	14.147	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.013	0.021	10.140	0.113	0.113	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.936	0.960	3.587	-7.934	-7.226	0.003	-0.330	-0.382	0.002
45	A	50	VAL	0	0.009	0.001	5.821	-0.344	-0.344	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.020	-0.014	2.385	0.027	1.465	2.884	-1.424	-2.899	0.009
47	A	52	VAL	0	0.015	0.003	3.772	-2.779	-1.977	0.012	-0.154	-0.660	-0.001
48	A	53	LYS	1	0.858	0.954	2.587	-1.804	1.395	1.955	-1.490	-3.663	0.012
49	A	54	LYS	1	0.863	0.950	3.845	-1.186	-1.036	0.007	-0.009	-0.148	0.001
50	A	55	LEU	0	-0.007	-0.006	5.111	0.187	0.187	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.010	-0.012	8.347	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.893	0.933	11.818	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.079	0.060	11.004	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.051	0.009	12.692	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.049	-0.011	16.191	0.038	0.038	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.049	0.013	17.919	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.101	0.041	18.188	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.006	0.000	16.328	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.112	-0.069	14.392	-0.091	-0.091	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.042	13.443	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.885	0.960	14.149	0.400	0.400	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.910	0.962	10.502	0.371	0.371	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.010	-0.006	9.381	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.014	0.015	9.508	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.779	0.812	10.075	0.781	0.781	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.846	-0.930	3.609	-3.018	-2.478	0.009	-0.159	-0.390	-0.001
67	A	72	LEU	0	0.005	0.004	6.831	-0.218	-0.218	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.850	0.914	7.784	0.473	0.473	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.010	0.012	7.959	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.001	0.003	2.830	-1.008	0.292	0.349	-0.514	-1.135	0.003
71	A	76	LYS	1	0.823	0.906	6.950	0.524	0.524	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.051	-0.020	9.616	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.059	-0.005	8.048	0.066	0.066	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.927	0.956	10.535	0.716	0.716	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.083	0.034	12.117	0.033	0.033	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.862	-0.929	11.584	-0.796	-0.796	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.031	-0.006	11.344	0.078	0.078	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.014	-0.013	8.598	-0.223	-0.223	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.091	-0.016	2.231	-1.822	-0.205	3.167	-0.976	-3.808	0.004
80	A	85	GLY	0	0.073	0.034	6.337	-0.245	-0.245	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.106	-0.049	4.337	-0.580	-0.334	-0.001	-0.012	-0.233	0.000
82	A	87	LEU	0	0.008	0.005	6.684	0.270	0.270	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.867	-0.911	7.215	0.117	0.117	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.004	0.023	6.815	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.035	-0.017	8.449	0.055	0.055	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.015	-0.049	10.519	0.061	0.061	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.012	0.003	13.164	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.068	-0.002	15.987	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.928	0.936	18.090	-0.182	-0.182	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.008	0.001	20.712	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.075	0.028	19.353	0.014	0.014	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.927	-0.965	20.550	0.007	0.007	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.891	-0.925	20.450	0.132	0.132	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.068	-0.043	12.801	0.032	0.032	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.043	16.471	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.940	-0.947	12.448	0.385	0.385	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.036	0.022	7.237	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.010	6.700	0.246	0.246	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.015	0.003	2.587	-2.147	-0.480	2.167	-1.421	-2.414	0.012
100	A	105	VAL	0	0.026	0.014	2.889	-4.143	-2.261	0.234	-0.978	-1.138	-0.013
101	A	106	THR	0	0.067	0.028	1.975	-7.290	-6.970	6.860	-2.569	-4.610	-0.021
102	A	107	HIS	0	0.067	0.033	4.293	0.135	0.631	0.001	-0.111	-0.385	0.000
103	A	108	LEU	0	-0.089	-0.034	2.122	-9.493	-6.427	8.867	-3.859	-8.073	0.015
104	A	109	MET	0	-0.016	-0.003	1.909	-9.905	-10.205	9.914	-3.895	-5.719	0.043
105	A	110	GLY	0	0.043	0.006	2.265	-6.596	-5.644	3.458	-1.048	-3.363	0.005
106	A	111	ALA	0	-0.058	-0.021	2.390	-0.595	-0.070	2.260	0.414	-3.197	-0.014
107	A	112	ASP	-1	-0.855	-0.906	2.436	-17.267	-14.477	1.321	-0.934	-3.177	-0.027
108	A	113	LEU	0	0.024	-0.007	4.358	1.501	1.593	0.000	-0.016	-0.076	0.000
109	A	114	ASN	0	0.016	-0.018	6.988	0.468	0.468	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.023	0.000	8.020	0.633	0.633	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.006	0.001	9.119	0.325	0.325	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.014	0.007	11.287	0.205	0.205	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.956	0.983	13.060	0.848	0.848	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.018	0.016	13.671	0.202	0.202	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.011	-0.015	15.608	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.865	0.922	18.558	0.293	0.293	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.003	0.027	14.316	0.036	0.036	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.029	0.010	18.228	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.750	-0.857	19.701	-0.489	-0.489	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.825	-0.890	21.454	-0.405	-0.405	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.051	0.028	14.797	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.033	-0.012	16.650	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.019	17.517	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.056	15.293	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	-0.018	11.643	-0.094	-0.094	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.034	14.526	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.058	-0.056	16.566	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.023	0.021	13.659	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.013	-0.007	12.041	-0.088	-0.088	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.002	-0.010	14.180	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.863	0.923	16.401	0.691	0.691	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.010	-0.008	13.586	0.014	0.014	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.069	-0.061	13.711	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.874	0.928	15.844	0.638	0.638	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.060	0.045	12.712	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.039	0.024	10.712	0.035	0.035	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.147	-0.080	14.533	0.125	0.125	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.043	-0.020	17.746	0.086	0.086	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.003	-0.003	15.657	0.060	0.060	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.922	-0.966	17.209	-0.630	-0.630	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.037	0.008	11.767	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.029	-0.038	14.785	0.024	0.024	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.023	-0.025	7.471	0.381	0.381	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.889	0.941	12.371	0.896	0.896	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.869	-0.956	11.705	-1.239	-1.239	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.018	0.048	11.054	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.858	0.920	10.157	1.850	1.850	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.038	0.021	9.200	-0.358	-0.358	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.018	0.008	5.479	-0.332	-0.332	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.018	-0.004	5.382	-0.268	-0.268	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.026	-0.006	6.212	0.326	0.326	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.036	0.020	2.924	-1.445	-0.690	0.185	-0.241	-0.699	0.001
153	A	158	VAL	0	-0.016	-0.006	4.744	0.830	0.993	0.000	-0.012	-0.150	0.000
154	A	159	ASN	0	0.023	0.008	6.100	-0.245	-0.245	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.945	-0.997	7.214	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.937	-0.936	9.788	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.115	-0.058	11.233	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.865	-0.937	11.257	-0.365	-0.365	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.079	-0.055	9.050	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.914	0.950	6.533	1.188	1.188	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	-0.010	7.091	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.014	-0.011	2.279	-3.501	-0.511	1.099	-0.832	-3.258	0.001
163	A	168	ASP	-1	-0.736	-0.869	2.479	-17.225	-13.725	1.684	-1.993	-3.191	-0.029
164	A	169	PHE	0	-0.127	-0.083	3.634	2.112	2.490	0.000	-0.038	-0.341	0.000
165	A	170	GLY	0	0.046	0.030	3.806	-0.767	-0.317	0.002	-0.111	-0.341	-0.001
166	A	171	LEU	0	-0.061	-0.026	2.188	-0.219	2.354	1.592	-0.924	-3.241	0.003
167	A	172	ALA	0	0.007	0.008	5.421	-0.740	-0.740	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.927	0.973	8.896	-0.316	-0.316	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.045	0.024	9.314	0.193	0.193	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.008	-0.002	8.496	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.892	-0.949	11.581	-0.583	-0.583	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.954	-0.983	14.448	0.195	0.195	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.993	-0.992	13.897	0.391	0.391	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.073	-0.037	16.152	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.032	-0.002	11.659	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.050	-0.023	14.734	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.025	0.006	12.132	-0.097	-0.097	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.015	-0.001	10.328	0.090	0.090	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.004	0.003	13.246	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.016	-0.009	14.546	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.876	0.934	15.788	0.514	0.514	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.024	15.372	0.030	0.030	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.021	-0.046	13.917	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.849	0.937	15.498	0.901	0.901	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.059	0.020	19.944	0.050	0.050	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.012	22.523	0.011	0.011	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.786	-0.857	24.153	-0.581	-0.581	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.021	0.014	19.472	0.022	0.022	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.074	-0.036	22.082	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.094	-0.056	23.662	0.035	0.035	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.035	-0.027	25.902	0.010	0.010	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.049	0.026	27.113	0.027	0.027	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.052	-0.030	28.565	0.028	0.028	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.039	-0.007	27.599	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.046	0.023	19.775	0.010	0.010	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.074	0.052	23.100	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.111	0.028	19.371	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.052	-0.041	19.511	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.023	-0.012	17.901	0.024	0.024	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.715	-0.832	15.555	-1.282	-1.282	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.018	0.011	17.487	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.013	0.031	20.247	0.038	0.038	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.014	15.732	0.017	0.017	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.021	0.017	15.796	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.057	0.029	17.135	0.014	0.014	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.110	-0.062	17.676	0.053	0.053	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.012	0.007	12.500	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.017	-0.009	15.384	0.015	0.015	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.008	-0.005	17.699	0.055	0.055	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.846	-0.884	14.168	-1.106	-1.106	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.027	12.564	0.037	0.037	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.023	0.010	16.481	0.079	0.079	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.040	-0.012	20.233	0.062	0.062	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.000	0.014	17.805	0.067	0.067	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.873	0.922	18.144	0.368	0.368	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.013	0.011	16.368	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.029	0.024	18.588	0.072	0.072	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.005	-0.012	20.475	0.064	0.064	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.026	0.027	20.161	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.030	0.007	21.181	0.049	0.049	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.026	-0.034	22.058	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.884	-0.944	24.396	-0.322	-0.322	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.026	-0.005	23.508	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.004	0.007	26.471	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.826	-0.919	26.541	-0.363	-0.363	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.010	-0.006	21.451	0.006	0.006	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.001	0.005	25.541	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.939	0.976	28.372	0.310	0.310	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.071	-0.034	24.698	0.014	0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.025	0.012	24.039	0.002	0.002	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.001	-0.001	27.183	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.906	0.968	29.470	0.331	0.331	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.004	0.013	25.932	0.017	0.017	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.026	-0.011	27.791	0.012	0.012	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.008	0.012	30.830	0.013	0.013	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.076	-0.052	33.515	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.025	0.000	33.864	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.064	0.045	36.232	0.015	0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.001	39.291	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.900	-0.963	39.303	-0.230	-0.230	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.040	-0.007	32.462	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.005	-0.013	36.068	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.888	0.955	38.035	0.234	0.234	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.797	0.896	33.806	0.344	0.344	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.010	0.020	32.681	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.048	0.017	32.994	0.020	0.020	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.026	0.003	33.161	0.020	0.020	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.815	-0.927	34.989	-0.205	-0.205	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.037	-0.027	34.804	0.008	0.008	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.011	-0.007	32.905	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.901	0.958	34.911	0.239	0.239	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.008	0.007	37.769	0.008	0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.007	0.007	33.242	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.037	0.005	33.606	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.063	-0.037	36.994	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.064	-0.018	39.657	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.020	0.001	34.332	0.007	0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.033	-0.013	38.856	0.010	0.010	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.021	0.017	38.337	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.013	0.000	34.464	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.009	0.010	37.436	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.966	0.988	33.073	0.301	0.301	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.073	-0.026	31.896	0.014	0.014	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.010	-0.004	33.128	-0.021	-0.021	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.090	0.030	26.692	0.003	0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.023	29.390	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.036	31.689	0.011	0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.070	-0.025	26.975	0.008	0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.042	-0.014	23.125	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.009	0.008	27.347	0.005	0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.031	-0.014	28.529	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.014	0.021	25.321	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.017	0.000	25.958	0.039	0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.018	-0.001	27.627	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.020	0.012	28.055	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.023	23.744	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.028	25.188	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.850	-0.901	27.423	-0.371	-0.371	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.035	0.019	22.207	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.007	-0.011	21.527	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.908	-0.965	25.140	-0.361	-0.361	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.830	0.906	27.687	0.383	0.383	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.017	0.004	20.924	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.018	22.031	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.020	0.025	25.768	0.040	0.040	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.025	27.892	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.816	-0.921	29.020	-0.377	-0.377	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.020	0.021	26.274	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.786	-0.877	27.758	-0.404	-0.404	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.896	30.378	0.336	0.336	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.723	0.831	23.258	0.601	0.601	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.005	0.029	24.768	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	0.011	23.628	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.033	19.531	0.017	0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.001	21.490	0.024	0.024	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.021	-0.022	23.807	0.017	0.017	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.042	-0.021	22.561	0.026	0.026	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.006	0.003	20.109	0.012	0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.035	0.028	24.082	0.025	0.025	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.097	-0.040	26.184	0.023	0.023	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.008	27.303	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.070	21.239	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.031	0.010	20.271	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.008	0.006	24.837	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.069	-0.042	24.823	0.041	0.041	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.082	-0.073	21.314	0.001	0.001	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.118	-0.081	23.849	0.015	0.015	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.806	-0.913	24.637	-0.309	-0.309	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.053	-0.013	24.904	-0.031	-0.031	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-1.003	-0.986	26.587	-0.327	-0.327	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.882	-0.947	21.365	-0.465	-0.465	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.777	-0.803	20.961	-0.592	-0.592	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.022	18.834	0.008	0.008	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.037	19.675	-0.057	-0.057	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.024	-0.017	16.206	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.941	17.707	-0.509	-0.509	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.015	-0.014	18.016	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.003	0.000	12.880	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.841	-0.898	17.499	-0.431	-0.431	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.027	-0.011	16.084	-0.061	-0.061	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.029	-0.015	18.012	0.032	0.032	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.033	-0.031	13.397	0.058	0.058	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.699	-0.799	14.647	-0.718	-0.718	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.091	-0.041	18.743	0.027	0.027	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.920	0.974	21.210	0.374	0.374	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.935	-0.960	21.732	-0.285	-0.285	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.005	-0.006	20.251	0.013	0.013	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	-0.002	22.887	0.004	0.004	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.033	-0.009	19.606	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.849	-0.946	19.630	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.894	-0.945	21.003	-0.156	-0.156	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.032	-0.016	16.560	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.958	16.235	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.061	0.008	16.722	0.016	0.016	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.021	0.013	17.091	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.032	-0.022	11.211	-0.035	-0.035	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.028	0.010	13.500	0.008	0.008	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.866	-0.929	15.539	-0.167	-0.167	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.912	-0.976	12.227	-0.442	-0.442	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.060	-0.037	10.914	-0.021	-0.021	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.014	-0.016	12.743	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.021	15.718	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.037	-0.005	9.897	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.021	13.864	0.063	0.063	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.070	-0.027	12.689	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.924	-0.952	12.049	-0.325	-0.325	0.000	0.000	0.000	0.000

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