FMO DATABASE

FMODB ID: PLK9X

Calculation Name: 3HRB-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone

ligand 3-letter code: I39

PDB ID: 3HRB

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	-5750903.540078
FMO2-HF: Nuclear repulsion	5610762.616387
FMO2-HF: Total energy	-140140.923691
FMO2-MP2: Total energy	-140549.859081

3D Structure

Snapshot

Ligand structure

I39

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.
-101.240	-79.047	76.697	-33.608	-65.281	-0.051

Interactive mode: IFIE and PIEDA for fragment #347(A:1:I39)

Summations of interaction energy for fragment #347(A:1:I39)

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.
-101.24	-79.047	76.697	-33.608	-65.281	0.051

Interaction energy analysis for fragmet #347(A:1:I39)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.012

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	0.846	0.905	15.737	0.112	0.112	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.086	0.054	18.835	-0.025	-0.025	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.017	0.012	13.444	0.009	0.009	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.044	-0.052	14.641	0.016	0.016	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.956	0.974	16.297	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.058	0.018	14.954	0.006	0.006	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.987	-0.975	15.949	0.114	0.114	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.001	-0.014	11.486	0.025	0.025	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.019	0.005	9.210	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.880	0.925	13.478	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.051	0.023	12.807	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.002	0.007	15.447	0.019	0.019	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.042	-0.014	6.542	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.912	-0.970	13.176	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.004	10.227	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.039	-0.012	11.557	0.060	0.060	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.842	-0.938	13.966	0.120	0.120	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.804	0.905	12.263	0.185	0.185	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.050	-0.031	9.512	0.074	0.074	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.024	12.656	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.023	12.997	0.068	0.068	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.002	0.008	9.271	0.163	0.163	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.005	-0.014	7.630	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.060	-0.027	7.317	0.178	0.178	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.020	2.264	-1.105	-0.995	3.805	-0.964	-2.951	0.005
26	A	31	GLY	0	-0.017	-0.021	3.999	-0.996	0.020	0.009	-0.494	-0.530	-0.001
27	A	32	SER	0	0.038	0.028	1.887	-13.217	-13.937	17.353	-7.595	-9.038	-0.022
28	A	33	GLY	0	0.010	0.005	3.212	-1.237	-1.121	0.130	0.232	-0.478	0.001
29	A	34	ALA	0	0.070	0.041	6.848	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.001	-0.007	8.825	0.020	0.020	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.021	0.010	10.399	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.038	-0.033	6.687	-0.070	-0.070	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.017	0.015	2.640	-2.709	0.009	1.100	-1.237	-2.581	0.010
34	A	39	CYS	0	0.005	0.011	5.274	-0.517	-0.517	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.053	0.050	5.060	0.351	0.351	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.019	-0.007	6.096	-0.635	-0.635	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.042	-0.007	9.536	0.442	0.442	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.715	-0.813	10.685	-0.150	-0.150	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.035	-0.044	12.590	0.005	0.005	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.954	15.049	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.034	12.487	0.050	0.050	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.004	0.016	15.006	0.022	0.022	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.021	9.487	0.206	0.206	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.941	0.972	7.876	-2.661	-2.661	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.019	0.004	6.020	0.485	0.485	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.017	-0.011	2.653	-1.400	0.842	2.198	-1.263	-3.177	0.008
47	A	52	VAL	0	0.012	0.008	3.244	-5.451	-3.608	0.124	-0.758	-1.209	-0.003
48	A	53	LYS	1	0.894	0.937	2.785	-5.249	-0.817	1.891	-1.883	-4.440	0.014
49	A	54	LYS	1	0.884	0.954	4.094	-0.893	-0.664	0.004	-0.038	-0.196	0.000
50	A	55	LEU	0	-0.005	0.000	6.879	0.307	0.307	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	-0.003	9.247	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.842	0.912	12.759	0.029	0.029	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.047	0.035	11.666	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.050	0.002	13.465	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.023	0.002	17.038	0.023	0.023	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	0.001	18.983	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.093	0.036	19.305	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.012	0.009	17.240	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.050	-0.035	15.060	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.052	0.046	14.220	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.858	0.939	14.941	0.330	0.330	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.913	0.952	11.896	0.195	0.195	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.010	-0.004	10.067	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.020	0.024	9.891	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.801	0.884	10.737	0.567	0.567	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.869	-0.935	4.237	-2.266	-1.992	0.001	-0.026	-0.249	0.000
67	A	72	LEU	0	-0.006	0.002	6.778	-0.466	-0.466	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.885	0.943	7.990	0.592	0.592	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.029	-0.013	7.741	0.017	0.017	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.022	-0.024	2.520	-2.184	-0.685	1.304	-0.780	-2.023	0.001
71	A	76	LYS	1	0.769	0.860	6.217	0.876	0.876	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.059	-0.021	9.034	0.122	0.122	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.086	-0.021	8.077	0.305	0.305	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.954	0.973	9.620	0.549	0.549	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.097	0.043	11.362	0.108	0.108	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.835	-0.915	11.269	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.010	0.003	10.349	0.152	0.152	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.018	7.939	-0.108	-0.108	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.054	-0.012	2.820	-2.149	-0.295	0.684	-0.519	-2.018	0.001
80	A	85	GLY	0	0.092	0.040	5.584	-0.332	-0.332	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.064	-0.026	3.188	-1.406	-0.775	0.052	-0.197	-0.486	0.001
82	A	87	LEU	0	-0.009	-0.005	5.734	0.404	0.404	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.914	6.553	-0.262	-0.262	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.007	5.947	-0.355	-0.355	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	0.008	7.711	0.162	0.162	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.008	-0.033	10.297	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.003	13.083	0.006	0.006	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.061	0.001	15.914	0.025	0.025	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.933	0.954	18.188	0.059	0.059	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.003	-0.001	20.983	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.076	0.037	19.413	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.926	-0.981	20.847	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.881	-0.928	20.758	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.099	-0.037	12.999	0.003	0.003	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.011	-0.002	16.491	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.904	-0.944	12.320	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.030	0.002	7.449	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.013	0.005	6.697	0.180	0.180	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.010	2.423	-1.362	-0.167	2.055	-1.095	-2.155	0.009
100	A	105	VAL	0	-0.002	0.001	2.711	-5.731	-3.343	0.495	-1.220	-1.662	-0.015
101	A	106	THR	0	0.002	-0.007	2.238	-2.880	-0.856	3.572	-1.190	-4.406	-0.002
102	A	107	HIS	0	0.097	0.039	4.772	0.348	0.822	0.000	-0.060	-0.414	0.000
103	A	108	LEU	0	-0.082	-0.048	2.410	-12.327	-6.366	1.863	-3.094	-4.730	-0.005
104	A	109	MET	0	-0.031	-0.021	1.656	-7.645	-19.587	24.171	-7.112	-5.117	0.048
105	A	110	GLY	0	-0.014	-0.012	1.848	-13.298	-15.889	8.552	-1.647	-4.315	0.028
106	A	111	ALA	0	0.037	0.028	2.653	-10.533	-8.169	3.196	-1.112	-4.448	-0.012
107	A	112	ASP	-1	-0.866	-0.932	2.605	-3.956	-2.089	1.506	-0.419	-2.955	-0.017
108	A	113	LEU	0	0.042	0.015	3.615	0.691	0.897	0.019	-0.033	-0.192	-0.001
109	A	114	ASN	0	-0.025	-0.027	7.004	0.425	0.425	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.097	-0.042	3.874	-1.830	-1.407	0.001	-0.082	-0.343	0.000
111	A	116	ILE	0	0.067	0.016	7.196	0.248	0.248	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.026	0.011	10.008	0.092	0.092	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.838	0.906	11.587	0.365	0.365	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.120	-0.060	13.456	0.032	0.032	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.034	0.024	14.966	0.046	0.046	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.946	0.988	17.502	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.017	0.006	14.210	0.022	0.022	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.020	-0.014	18.947	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.770	-0.884	20.190	0.043	0.043	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.819	-0.877	21.282	0.216	0.216	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.030	0.021	15.850	0.053	0.053	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.023	-0.012	16.427	0.005	0.005	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.045	-0.034	17.643	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.067	0.037	14.764	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.000	0.001	10.973	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.023	13.994	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.006	0.005	16.170	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.015	0.007	12.675	0.026	0.026	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.040	-0.009	11.713	-0.134	-0.134	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.012	-0.017	13.928	-0.123	-0.123	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.822	0.916	15.634	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.016	0.006	13.762	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.024	-0.022	14.230	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.881	0.939	15.991	0.222	0.222	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.032	0.036	12.470	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.005	-0.011	11.040	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.112	-0.084	14.343	0.059	0.059	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.047	-0.014	17.686	0.046	0.046	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.003	0.006	15.295	0.032	0.032	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.932	-0.970	17.419	-0.438	-0.438	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.049	-0.009	11.858	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.010	-0.014	15.304	0.030	0.030	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.034	-0.025	8.619	0.106	0.106	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.871	0.902	12.730	0.703	0.703	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.910	-0.952	11.783	-0.303	-0.303	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.028	0.042	10.919	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.927	0.947	9.948	0.437	0.437	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.051	0.027	9.004	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.016	-0.004	5.840	-0.118	-0.118	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.070	-0.026	4.981	0.028	0.173	-0.001	-0.003	-0.141	0.000
151	A	156	LEU	0	-0.046	-0.016	5.909	-0.254	-0.254	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.004	0.006	2.640	-1.714	-0.732	0.596	-0.348	-1.229	0.001
153	A	158	VAL	0	-0.016	-0.009	3.748	-0.201	-0.050	0.008	0.052	-0.211	0.000
154	A	159	ASN	0	0.010	0.010	5.954	0.760	0.760	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.939	-0.997	7.729	1.101	1.101	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.925	-0.933	11.081	1.174	1.174	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.082	-0.052	11.214	-0.328	-0.328	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.882	-0.920	10.215	1.242	1.242	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.017	-0.017	8.075	0.568	0.568	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.856	0.909	5.287	-0.635	-0.635	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.023	-0.007	6.377	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.012	0.003	2.262	-4.066	-2.019	2.010	-0.701	-3.355	0.002
163	A	168	ASP	-1	-0.931	-0.968	4.169	0.539	0.794	-0.001	-0.022	-0.232	0.000
164	A	169	PHE	0	-0.010	0.006	5.876	0.786	0.786	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.025	0.007	8.414	-0.178	-0.178	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.053	-0.018	6.774	0.334	0.334	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.019	-0.012	11.094	0.072	0.072	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.901	0.923	9.149	0.183	0.183	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.027	0.005	11.975	0.076	0.076	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.006	0.006	16.098	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.851	-0.943	19.143	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.969	-0.964	21.202	-0.090	-0.090	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.849	-0.921	15.497	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.043	0.016	18.062	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.025	-0.027	20.055	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.032	0.024	22.166	0.003	0.003	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.014	20.824	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.002	0.014	17.588	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.041	-0.004	13.527	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.082	-0.084	13.506	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.850	0.920	15.228	0.155	0.155	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	-0.011	16.649	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.041	-0.052	14.124	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.910	0.966	15.688	0.354	0.354	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.024	19.389	0.025	0.025	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.013	22.463	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.743	-0.872	24.639	-0.244	-0.244	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.008	0.002	18.899	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.086	-0.020	23.012	0.004	0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.005	-0.015	23.860	0.013	0.013	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.042	-0.010	24.509	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.001	-0.012	26.795	0.011	0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.001	-0.013	27.533	0.013	0.013	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.002	0.004	25.639	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.018	0.022	19.085	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.080	0.058	22.022	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.075	0.023	19.331	0.026	0.026	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.021	-0.020	19.896	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.048	-0.027	18.316	0.021	0.021	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.828	16.007	-0.654	-0.654	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.001	17.909	0.006	0.006	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	0.001	20.243	0.036	0.036	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.006	-0.020	15.513	0.012	0.012	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.010	15.579	0.011	0.011	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.001	16.916	0.036	0.036	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.071	-0.025	17.497	0.028	0.028	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.005	12.263	0.012	0.012	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.024	15.438	0.027	0.027	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	-0.007	17.741	0.029	0.029	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.753	-0.838	14.817	-0.261	-0.261	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.002	0.003	12.834	0.015	0.015	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.017	0.007	16.853	0.033	0.033	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.061	-0.044	20.569	0.012	0.012	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.006	0.020	18.321	0.010	0.010	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.868	0.918	19.115	0.081	0.081	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.001	0.006	17.447	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.044	0.034	19.091	0.017	0.017	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.016	-0.009	20.779	0.015	0.015	0.000	0.000	0.000	0.000
219	A	224	PRO	0	-0.008	0.001	20.905	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.020	0.007	21.887	0.012	0.012	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.055	-0.056	23.031	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.824	-0.902	25.315	-0.111	-0.111	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.019	23.823	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.026	-0.005	26.337	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.841	-0.921	27.391	-0.111	-0.111	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.027	-0.009	20.894	0.006	0.006	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.012	-0.001	26.016	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.930	0.966	28.378	0.096	0.096	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.005	0.000	25.380	0.005	0.005	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.009	0.015	23.869	0.003	0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.024	27.560	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.875	0.955	30.977	0.084	0.084	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.020	0.014	26.335	0.007	0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.009	-0.022	27.690	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.017	30.863	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.015	-0.007	33.103	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.003	-0.014	33.766	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.042	35.918	0.006	0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	-0.011	38.779	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.961	-0.996	37.295	-0.125	-0.125	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.043	0.022	31.834	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.036	0.010	35.201	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.905	0.960	36.977	0.104	0.104	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.791	0.857	33.216	0.156	0.156	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.027	0.017	32.287	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.032	0.018	32.078	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.026	-0.005	31.359	0.008	0.008	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.946	-0.987	33.935	-0.098	-0.098	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.020	0.012	34.921	0.006	0.006	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.036	0.018	32.328	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.899	0.945	34.313	0.122	0.122	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.036	-0.026	36.884	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.070	0.047	33.200	0.006	0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.014	0.022	33.365	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.043	-0.025	36.780	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.082	-0.045	38.871	0.006	0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.056	-0.021	34.632	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	-0.011	39.154	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.010	-0.007	38.979	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.006	-0.002	34.185	0.006	0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.005	0.014	37.361	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.874	0.935	31.590	0.083	0.083	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.028	-0.003	32.016	0.006	0.006	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.005	-0.003	33.406	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.083	0.026	26.566	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.026	0.019	30.040	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.028	32.314	0.009	0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.048	-0.006	27.313	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.018	-0.016	23.714	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.028	0.014	27.775	0.008	0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.038	-0.023	28.893	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.034	-0.002	25.811	0.010	0.010	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.044	0.002	26.232	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.007	27.779	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.013	0.016	28.086	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.026	23.859	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.025	25.441	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.785	-0.874	27.647	-0.082	-0.082	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.009	22.331	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.022	-0.016	21.337	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.904	-0.939	24.869	-0.088	-0.088	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.847	0.918	27.571	0.080	0.080	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	0.024	20.465	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.053	-0.022	21.802	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.023	0.019	25.449	0.015	0.015	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.020	-0.001	27.779	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.829	-0.919	29.094	-0.171	-0.171	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.062	0.022	25.940	0.003	0.003	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.862	-0.898	27.589	-0.197	-0.197	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.828	0.912	29.995	0.135	0.135	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.687	0.836	23.814	0.244	0.244	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.003	0.016	24.516	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.054	0.010	23.948	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.063	0.019	19.961	0.023	0.023	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.019	0.006	21.931	0.024	0.024	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.016	-0.013	24.201	0.024	0.024	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.013	22.799	0.022	0.022	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.003	19.797	0.019	0.019	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.033	23.696	0.022	0.022	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.120	-0.064	25.909	0.017	0.017	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.006	26.868	0.009	0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.058	20.998	0.015	0.015	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	-0.001	19.954	0.011	0.011	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.007	24.429	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.032	-0.024	25.073	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.068	-0.068	20.399	0.028	0.028	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.132	-0.075	23.075	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.815	-0.915	23.899	0.021	0.021	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.093	-0.040	24.488	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.966	-0.973	26.352	-0.082	-0.082	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.905	-0.941	20.450	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.770	-0.875	20.520	-0.106	-0.106	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.001	0.018	18.027	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.030	19.017	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.003	-0.012	15.831	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.912	-0.947	17.505	-0.368	-0.368	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.006	0.007	17.570	-0.068	-0.068	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.019	-0.001	12.761	-0.065	-0.065	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.845	-0.880	17.032	-0.394	-0.394	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.023	0.002	16.396	-0.075	-0.075	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.055	-0.058	17.937	0.036	0.036	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.034	-0.025	13.758	0.048	0.048	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.714	-0.852	15.110	-0.593	-0.593	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.092	-0.021	19.163	0.034	0.034	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.949	0.977	21.736	0.330	0.330	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.889	-0.937	22.144	-0.244	-0.244	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.041	-0.035	20.867	0.005	0.005	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	0.010	23.479	0.005	0.005	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.003	-0.010	20.019	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.954	20.100	-0.191	-0.191	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.884	-0.939	21.491	-0.216	-0.216	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.022	-0.008	17.171	-0.043	-0.043	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.892	0.969	16.569	0.137	0.137	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.040	0.010	16.933	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.009	0.019	17.201	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.047	-0.040	11.780	-0.065	-0.065	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	-0.006	13.400	-0.040	-0.040	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.863	-0.924	15.312	-0.326	-0.326	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.913	-0.958	11.968	-0.650	-0.650	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.049	-0.015	10.517	-0.053	-0.053	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.050	-0.031	12.193	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.019	-0.001	15.098	0.008	0.008	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.052	-0.013	9.138	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.012	12.991	0.072	0.072	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.034	11.896	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.951	11.139	-0.215	-0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1:I39)