FMO DATABASE

FMODB ID: P77KP

Calculation Name: 3C5U-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-n-(1-methylethyl)-1,3-benzothiazol-2-amine

ligand 3-letter code: P41

PDB ID: 3C5U

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	-5764722.672741
FMO2-HF: Nuclear repulsion	5624307.609978
FMO2-HF: Total energy	-140415.062763
FMO2-MP2: Total energy	-140824.897422

3D Structure

Snapshot

Ligand structure

P41

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.
-91.742	-76.589	103.322	-31.638	-86.841	-0.015

Interactive mode: IFIE and PIEDA for fragment #347(A:362:P41)

Summations of interaction energy for fragment #347(A:362:P41)

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.
-91.742	-76.589	103.322	-31.638	-86.841	0.015

Interaction energy analysis for fragmet #347(A:362:P41)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	0.825	0.896	14.730	-0.317	-0.317	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.066	17.849	0.001	0.001	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.001	0.006	12.954	-0.007	-0.007	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.011	-0.006	13.588	-0.049	-0.049	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.877	0.956	15.720	-0.482	-0.482	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.064	0.024	14.681	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.928	-0.943	15.771	0.764	0.764	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.022	-0.022	11.556	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.012	0.003	11.001	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.933	0.971	15.071	-0.552	-0.552	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.035	-0.025	12.871	0.003	0.003	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.043	0.021	15.167	0.016	0.016	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.023	-0.009	6.655	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.904	-0.966	12.937	0.473	0.473	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.095	0.045	10.038	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.060	-0.025	10.860	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.839	-0.958	13.363	0.360	0.360	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.758	0.864	11.847	-0.278	-0.278	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.077	-0.043	8.788	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.007	-0.008	11.730	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.013	-0.001	12.535	0.090	0.090	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.025	0.016	9.152	0.068	0.068	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.009	-0.002	7.441	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.001	-0.002	7.297	0.514	0.514	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.043	0.020	2.132	-0.328	-2.619	6.334	-0.743	-3.300	0.005
26	A	31	GLY	0	0.066	0.009	3.229	-0.578	0.099	0.047	-0.203	-0.520	0.001
27	A	32	SER	0	-0.143	-0.054	4.092	-0.058	0.076	0.003	-0.036	-0.101	0.000
28	A	33	GLY	0	0.055	0.012	7.076	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.024	-0.009	6.016	0.246	0.246	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.078	0.072	2.444	-8.973	-3.096	7.868	-3.177	-10.569	-0.009
31	A	36	GLY	0	0.011	-0.003	4.312	1.075	1.416	0.000	-0.051	-0.290	0.000
32	A	37	SER	0	-0.028	0.006	6.562	-0.542	-0.542	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.003	-0.008	2.435	-2.461	-0.366	3.300	-1.538	-3.858	0.017
34	A	39	CYS	0	-0.032	-0.021	4.971	-1.961	-1.780	-0.001	-0.007	-0.174	0.000
35	A	40	ALA	0	-0.002	0.019	4.662	0.435	0.647	-0.001	-0.013	-0.199	0.000
36	A	41	ALA	0	-0.008	-0.008	6.598	-0.690	-0.690	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.026	-0.003	9.605	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.665	-0.785	10.141	0.337	0.337	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.008	-0.008	12.016	-0.100	-0.100	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.867	0.945	14.084	-0.252	-0.252	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.056	12.384	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.030	-0.001	15.094	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.018	0.023	10.002	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.947	0.970	6.589	1.259	1.259	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.006	-0.016	6.064	0.142	0.142	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.019	0.020	3.046	-2.255	0.348	0.710	-1.025	-2.288	0.007
47	A	52	VAL	0	0.007	-0.008	2.583	-6.040	-3.947	1.018	-1.129	-1.981	-0.016
48	A	53	LYS	1	0.871	0.941	2.557	-18.865	-13.423	5.875	-3.579	-7.738	0.036
49	A	54	LYS	1	0.870	0.949	3.986	-3.176	-2.880	0.006	-0.008	-0.293	0.001
50	A	55	LEU	0	-0.005	-0.001	6.841	0.326	0.326	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.025	-0.017	9.422	-0.586	-0.586	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.972	0.969	12.108	-0.985	-0.985	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.041	0.043	12.607	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.006	14.010	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.066	-0.027	17.680	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.053	-0.027	19.107	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.079	0.040	19.318	0.059	0.059	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.002	-0.002	16.581	0.030	0.030	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.061	-0.031	14.771	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.071	0.046	14.654	0.121	0.121	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.924	0.997	14.883	-0.401	-0.401	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.805	0.902	11.480	-0.848	-0.848	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.010	-0.016	10.654	0.259	0.259	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.023	-0.003	10.245	0.030	0.030	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.825	0.866	10.959	-0.661	-0.661	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.859	-0.910	4.411	6.245	6.570	0.000	-0.024	-0.301	0.000
67	A	72	LEU	0	-0.013	-0.006	6.851	-0.219	-0.219	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.900	0.951	7.878	-0.563	-0.563	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	0.010	7.674	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.000	-0.010	1.978	-0.015	-2.272	5.546	-0.774	-2.515	-0.007
71	A	76	LYS	1	0.793	0.912	5.775	-0.355	-0.355	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.100	-0.042	8.338	0.009	0.009	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.055	-0.018	7.368	0.022	0.022	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.936	0.976	8.556	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.033	0.018	10.987	0.026	0.026	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.803	-0.897	11.505	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.009	-0.023	10.689	0.029	0.029	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.009	7.862	0.036	0.036	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.070	-0.008	2.554	-2.520	-0.264	1.312	-0.726	-2.842	0.002
80	A	85	GLY	0	0.093	0.062	5.707	-0.201	-0.201	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.067	-0.016	2.985	-0.783	-0.115	0.059	-0.107	-0.619	-0.001
82	A	87	LEU	0	-0.048	-0.009	4.816	0.417	0.417	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.841	-0.943	5.269	0.449	0.449	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.022	0.018	5.003	-0.608	-0.497	-0.001	-0.006	-0.106	0.000
85	A	90	PHE	0	-0.043	-0.012	7.301	0.093	0.093	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.025	-0.070	10.050	0.150	0.150	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.023	0.008	12.705	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.040	-0.001	15.736	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.952	0.977	17.516	-0.345	-0.345	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.012	0.024	20.179	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.049	0.029	19.617	0.044	0.044	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.914	-0.983	20.703	0.364	0.364	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.933	-0.976	20.051	0.414	0.414	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.047	-0.004	13.026	0.072	0.072	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.048	-0.056	16.449	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.892	-0.937	12.588	1.276	1.276	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.011	0.021	7.892	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.001	0.011	6.868	0.586	0.586	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.023	0.011	2.367	-1.557	-1.230	4.328	-1.231	-3.424	0.008
100	A	105	VAL	0	-0.007	-0.007	2.746	-3.569	-1.467	1.777	-1.090	-2.789	-0.014
101	A	106	THR	0	0.069	0.018	2.331	-2.631	-0.655	4.358	-1.036	-5.298	0.002
102	A	107	HIS	0	0.057	0.025	4.290	0.561	0.966	0.002	-0.062	-0.345	0.000
103	A	108	LEU	0	-0.065	-0.008	2.306	-5.812	-4.377	9.992	-3.144	-8.282	0.022
104	A	109	MET	0	-0.009	-0.003	1.921	-7.825	-9.215	12.233	-3.361	-7.482	0.056
105	A	110	GLY	0	0.028	0.019	1.825	-16.374	-20.486	13.054	-4.059	-4.883	-0.062
106	A	111	ALA	0	-0.046	-0.037	2.072	-4.360	-4.526	6.964	-3.778	-3.019	-0.006
107	A	112	ASP	-1	-0.803	-0.900	2.850	2.387	-1.193	-0.057	4.222	-0.586	-0.003
108	A	113	LEU	0	0.027	-0.016	5.168	-0.139	-0.076	-0.001	-0.002	-0.060	0.000
109	A	114	ASN	0	-0.020	-0.011	7.865	0.188	0.188	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.027	-0.029	5.752	0.344	0.344	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.060	-0.006	7.299	0.119	0.119	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.019	0.015	10.049	0.134	0.134	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.921	0.983	10.653	1.085	1.085	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.093	-0.047	14.298	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.033	0.029	12.560	0.052	0.052	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.954	0.974	16.596	0.438	0.438	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.018	0.007	14.418	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.014	0.006	18.031	0.067	0.067	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.769	-0.898	19.584	-0.310	-0.310	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.855	-0.926	19.815	-0.394	-0.394	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.010	-0.011	14.952	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.011	-0.012	16.312	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.071	-0.031	17.861	0.024	0.024	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.045	0.044	15.110	0.043	0.043	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.011	-0.004	11.818	0.023	0.023	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.040	-0.033	14.712	0.047	0.047	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.046	-0.076	17.193	0.035	0.035	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.082	0.029	13.372	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.077	-0.028	13.321	0.053	0.053	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.020	15.476	0.048	0.048	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.829	0.924	16.092	0.154	0.154	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.016	0.016	13.876	0.024	0.024	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.032	14.195	0.022	0.022	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.944	0.967	16.250	0.070	0.070	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.020	0.063	12.177	0.015	0.015	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.044	0.040	10.843	0.018	0.018	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.129	-0.069	14.681	0.008	0.008	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.048	17.782	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.059	-0.008	15.511	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.946	-0.985	17.562	0.103	0.103	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.016	-0.014	12.131	0.036	0.036	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.010	0.020	15.609	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.050	-0.040	7.911	0.094	0.094	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.854	0.909	12.361	-0.121	-0.121	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.954	-0.983	11.486	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.061	0.033	10.620	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.881	0.932	9.775	0.243	0.243	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.008	0.005	10.674	0.003	0.003	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.025	0.018	7.802	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.008	0.016	6.306	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.014	0.016	7.331	0.292	0.292	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.009	0.003	3.844	-0.604	-0.278	0.001	-0.031	-0.296	0.000
153	A	158	VAL	0	0.018	0.024	5.173	0.492	0.492	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.062	-0.041	5.263	-1.391	-1.391	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.931	-0.990	7.337	-1.176	-1.176	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.805	-0.890	9.814	-0.618	-0.618	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.228	-0.123	10.823	0.091	0.091	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.840	-0.890	11.207	-0.346	-0.346	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.067	-0.050	8.907	-0.180	-0.180	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.889	0.941	4.654	-0.623	-0.438	-0.001	-0.006	-0.179	0.000
161	A	166	ILE	0	-0.032	-0.032	7.898	0.105	0.105	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.005	-0.021	2.240	-1.222	-6.216	18.037	-2.974	-10.069	0.001
163	A	168	ASP	-1	-0.898	-0.953	2.679	-9.606	-5.986	0.560	-1.928	-2.254	-0.025
164	A	169	PHE	0	-0.006	-0.017	4.383	0.152	0.345	0.000	-0.012	-0.181	0.000
165	A	170	GLY	0	0.059	0.009	7.115	0.257	0.257	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.072	0.002	10.177	0.050	0.050	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.009	0.015	13.191	0.067	0.067	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.811	0.916	8.354	-0.577	-0.577	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.035	-0.018	13.195	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.064	-0.053	16.034	0.018	0.018	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.900	-0.935	15.856	0.491	0.491	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.798	-0.905	11.097	0.946	0.946	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.785	-0.875	11.490	0.087	0.087	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.041	0.000	8.722	0.028	0.028	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.013	-0.019	7.073	0.021	0.021	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.004	-0.010	9.925	-0.121	-0.121	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.002	0.008	9.141	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.002	-0.001	11.167	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.004	0.007	12.258	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.018	0.006	13.997	0.067	0.067	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.897	0.983	15.485	0.081	0.081	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.035	-0.062	17.312	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.003	-0.028	15.554	0.004	0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.926	0.990	14.542	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.059	0.033	17.885	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.061	-0.023	20.900	0.013	0.013	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.714	-0.887	23.004	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.012	-0.001	18.250	0.015	0.015	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.093	-0.044	21.606	0.015	0.015	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.082	-0.031	23.951	0.005	0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.104	-0.060	23.068	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.097	0.026	24.020	0.004	0.004	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.002	0.035	22.886	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.068	-0.036	22.728	0.013	0.013	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.040	0.021	20.562	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.070	0.052	22.663	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.174	0.036	19.775	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.097	-0.057	19.526	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.063	-0.035	17.599	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.710	-0.862	15.108	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.023	0.004	17.377	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.021	-0.020	20.315	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.015	-0.047	15.754	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.068	0.033	16.953	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	210	GLY	0	-0.008	-0.028	18.545	-0.036	-0.036	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.051	19.276	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.007	0.014	13.743	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.007	0.006	16.927	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.017	0.003	19.004	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.848	-0.902	15.992	-0.482	-0.482	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.043	-0.003	14.020	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.064	-0.033	17.317	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.028	-0.027	20.990	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.051	0.030	18.042	0.004	0.004	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.858	0.921	17.931	0.406	0.406	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.029	-0.013	17.764	0.007	0.007	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.030	0.026	19.988	0.024	0.024	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.010	22.288	0.022	0.022	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.039	0.010	21.659	0.005	0.005	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.023	-0.047	22.656	0.009	0.009	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.006	-0.013	23.412	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.850	-0.929	24.409	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.038	0.000	21.795	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.024	-0.014	25.612	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.824	-0.894	27.077	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.017	0.014	22.403	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.005	0.009	25.941	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.930	0.965	28.195	0.054	0.054	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.040	0.017	26.136	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.042	-0.013	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.012	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.895	0.952	31.561	0.097	0.097	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.017	0.018	28.109	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.017	-0.027	28.869	0.002	0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.003	0.023	32.015	0.006	0.006	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.066	-0.045	33.941	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	0.004	32.920	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.038	0.027	35.323	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.032	0.004	38.140	0.003	0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.906	-0.978	39.130	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.034	-0.005	31.923	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.030	0.006	34.727	0.005	0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.897	0.955	36.117	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.861	0.932	32.122	0.011	0.011	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.031	0.008	31.454	0.006	0.006	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.051	0.025	31.907	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.013	0.019	31.925	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.811	-0.937	33.835	0.030	0.030	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.011	-0.005	33.998	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.000	0.012	31.462	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.879	0.936	33.386	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.060	0.021	36.238	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.022	0.015	33.113	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	-0.054	32.568	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.042	-0.020	35.724	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.096	-0.030	38.023	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.085	0.018	34.423	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.004	-0.012	38.727	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.005	0.009	38.946	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.015	-0.007	35.552	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.005	0.012	37.989	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.895	0.962	33.729	0.100	0.100	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.019	-0.002	33.273	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.042	0.025	34.867	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.053	0.029	28.773	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.001	0.003	30.879	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.080	-0.063	33.175	0.002	0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.006	0.005	28.652	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.022	-0.022	25.064	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.011	0.017	28.540	0.003	0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.057	-0.015	29.239	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	-0.004	25.865	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.052	0.018	26.433	0.036	0.036	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.009	-0.017	28.163	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.013	0.005	28.338	0.011	0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.039	0.031	24.423	0.006	0.006	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.001	0.000	26.177	0.010	0.010	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.792	-0.888	28.517	-0.119	-0.119	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.057	0.032	23.214	0.011	0.011	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.033	-0.026	22.784	0.010	0.010	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.873	-0.967	26.331	-0.110	-0.110	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.830	0.927	28.759	0.125	0.125	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.065	0.033	21.775	0.011	0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.008	-0.001	23.300	0.013	0.013	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.048	0.027	26.357	0.004	0.004	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.001	-0.009	27.288	0.004	0.004	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.809	-0.919	28.342	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.021	0.013	24.767	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.814	-0.907	26.676	0.002	0.002	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.776	0.882	29.209	0.038	0.038	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.698	0.876	23.418	0.052	0.052	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.048	25.211	0.007	0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.015	0.000	24.057	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.082	0.033	20.178	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.054	0.006	22.190	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.018	0.000	24.285	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.005	-0.038	24.008	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.003	-0.001	20.794	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.017	0.030	24.863	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.133	-0.078	26.737	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	0.007	27.704	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.047	-0.047	21.632	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.033	0.027	20.851	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.047	0.027	24.660	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.103	-0.052	25.598	0.022	0.022	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.018	-0.022	20.189	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.137	-0.067	23.581	0.016	0.016	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.811	-0.920	24.076	-0.119	-0.119	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.088	-0.042	24.852	0.005	0.005	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.988	-0.990	25.865	-0.064	-0.064	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.867	-0.909	20.772	-0.101	-0.101	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.741	-0.808	20.611	-0.134	-0.134	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.031	-0.009	18.003	0.011	0.011	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.047	-0.043	19.297	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.019	-0.028	15.507	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.880	-0.935	16.433	0.036	0.036	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.034	-0.039	17.603	0.011	0.011	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.023	0.011	12.095	0.007	0.007	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.921	17.145	0.196	0.196	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.029	-0.013	15.990	0.063	0.063	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.005	18.106	0.022	0.022	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.014	-0.008	14.307	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.760	-0.859	15.447	0.490	0.490	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.096	-0.043	19.564	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.911	0.951	22.166	-0.250	-0.250	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.958	-0.969	22.755	0.324	0.324	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.009	0.000	21.010	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.005	0.000	24.008	0.019	0.019	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.043	0.015	20.649	0.015	0.015	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.930	20.506	0.449	0.449	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.875	-0.950	21.472	0.307	0.307	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.024	-0.014	17.528	0.017	0.017	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.902	0.958	16.960	-0.561	-0.561	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.023	0.000	17.153	0.018	0.018	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.029	17.043	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.014	-0.022	11.812	0.032	0.032	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	0.014	13.664	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.839	-0.949	15.437	0.309	0.309	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.903	-0.978	11.856	0.249	0.249	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.044	-0.028	10.560	-0.040	-0.040	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.093	-0.033	12.246	-0.059	-0.059	0.000	0.000	0.000	0.000
342	A	347	SER	0	0.000	0.006	14.416	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.022	8.429	-0.051	-0.051	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.028	12.308	0.020	0.020	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.079	-0.017	10.630	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.915	-0.950	10.186	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:P41)