FMO DATABASE

FMODB ID: PLQ9X

Calculation Name: 3LFF-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1h-pyrazol-1-yl}phenyl)acetic acid

ligand 3-letter code: Z83

PDB ID: 3LFF

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge	Z83=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5764589.747886
FMO2-HF: Nuclear repulsion	5624008.321713
FMO2-HF: Total energy	-140581.426174
FMO2-MP2: Total energy	-140991.17698

3D Structure

Snapshot

Ligand structure

Z83

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.
-96.968	-48.150	72.809	-34.519	-87.105	-0.046

Interactive mode: IFIE and PIEDA for fragment #347(A:362:Z83)

Summations of interaction energy for fragment #347(A:362:Z83)

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.
-96.968	-48.15	72.809	-34.519	-87.105	0.046

Interaction energy analysis for fragmet #347(A:362:Z83)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.989

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	0.905	16.945	-11.750	-11.750	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.087	0.059	19.968	0.102	0.102	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.014	14.811	0.177	0.177	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.021	-0.025	14.989	-0.574	-0.574	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.907	0.939	17.005	-11.643	-11.643	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.031	0.012	14.987	-0.404	-0.404	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.883	-0.907	16.504	12.592	12.592	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.027	0.012	11.709	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.009	-0.014	11.436	1.025	1.025	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.898	0.912	14.602	-11.739	-11.739	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.039	0.013	14.155	0.056	0.056	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.011	-0.007	16.122	-0.262	-0.262	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.012	0.005	7.221	0.399	0.399	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.874	-0.946	13.968	11.736	11.736	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.006	10.791	0.685	0.685	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.026	-0.008	12.677	-0.807	-0.807	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.873	-0.954	14.828	10.366	10.366	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.799	0.903	13.758	-13.617	-13.617	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.053	-0.037	10.549	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.006	0.010	13.180	-0.366	-0.366	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.022	-0.027	13.302	0.388	0.388	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.014	0.016	10.038	0.288	0.288	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.025	-0.009	10.869	-0.501	-0.501	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.008	-0.019	10.077	0.653	0.653	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.025	-0.011	6.689	-0.623	-0.623	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.006	0.003	9.056	0.096	0.096	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.033	-0.025	8.862	0.664	0.664	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.034	0.016	9.764	-0.338	-0.338	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.030	-0.022	9.075	-0.696	-0.696	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.076	0.005	2.649	0.586	2.008	0.182	-0.442	-1.162	0.004
31	A	36	GLY	0	0.037	0.018	7.407	-0.489	-0.489	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.058	-0.008	8.288	-0.859	-0.859	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.046	0.013	3.492	-0.033	0.571	0.031	-0.168	-0.467	0.001
34	A	39	CYS	0	-0.045	0.003	5.765	-1.536	-1.536	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.026	0.024	6.250	0.413	0.413	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.008	0.001	8.253	-0.451	-0.451	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.001	0.005	10.210	0.082	0.082	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.714	-0.830	11.399	13.004	13.004	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.022	-0.032	13.205	-0.385	-0.385	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.889	0.951	16.019	-11.821	-11.821	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.018	-0.038	13.504	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.013	16.143	-0.170	-0.170	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.020	0.020	11.084	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.953	0.975	9.981	-13.083	-13.083	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.014	-0.004	6.848	0.362	0.362	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.018	-0.005	2.444	-1.173	-0.615	0.772	-0.398	-0.932	0.001
47	A	52	VAL	0	0.007	0.001	3.969	0.436	0.786	0.005	-0.089	-0.265	0.000
48	A	53	LYS	1	0.813	0.890	2.535	-34.647	-31.176	0.918	-1.364	-3.025	0.010
49	A	54	LYS	1	0.863	0.948	4.271	-17.877	-17.777	0.000	-0.017	-0.083	0.000
50	A	55	LEU	0	0.016	-0.009	5.970	0.583	0.583	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.033	-0.028	8.693	-2.913	-2.913	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.943	0.963	9.931	-18.076	-18.076	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.046	0.037	8.792	1.045	1.045	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.057	0.006	9.533	1.471	1.471	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.007	0.018	12.005	-2.151	-2.151	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.000	-0.014	11.056	-0.354	-0.354	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.046	11.185	1.507	1.507	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.008	0.006	6.575	1.794	1.794	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.085	-0.042	6.775	6.427	6.427	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.036	0.033	6.720	2.216	2.216	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.816	0.914	6.256	-32.938	-32.938	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.915	0.966	2.521	-65.900	-61.288	2.051	-2.637	-4.025	0.034
63	A	68	THR	0	0.026	0.012	2.648	-0.961	0.034	0.957	-0.592	-1.359	-0.012
64	A	69	TYR	0	-0.019	0.000	5.352	-1.604	-1.512	-0.001	-0.006	-0.086	0.000
65	A	70	ARG	1	0.795	0.862	2.175	-88.281	-82.295	6.059	-4.353	-7.692	0.056
66	A	71	GLU	-1	-0.730	-0.852	1.825	-8.438	-7.313	22.090	-9.386	-13.828	-0.072
67	A	72	LEU	0	-0.022	-0.010	3.309	-3.370	-4.735	0.135	2.123	-0.894	0.002
68	A	73	ARG	1	0.902	0.938	6.534	-24.015	-24.015	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.011	0.004	2.131	-3.858	-2.336	2.815	-0.768	-3.569	-0.002
70	A	75	LEU	0	-0.014	-0.014	2.563	-5.405	-1.909	2.350	-0.961	-4.885	0.007
71	A	76	LYS	1	0.761	0.859	5.238	-20.520	-20.373	-0.001	-0.003	-0.143	0.000
72	A	77	HIS	0	-0.060	-0.037	6.089	-1.243	-1.243	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.099	-0.019	2.379	-2.084	-1.525	1.599	-0.367	-1.791	-0.001
74	A	79	LYS	1	0.935	0.958	5.774	-16.776	-16.776	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.112	0.057	7.341	-0.217	-0.217	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.835	-0.902	8.606	14.170	14.170	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	-0.002	8.798	-0.266	-0.266	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.007	3.018	0.299	1.110	0.275	-0.172	-0.914	0.000
79	A	84	ILE	0	-0.083	-0.031	2.412	-5.065	-2.608	3.052	-1.198	-4.310	0.008
80	A	85	GLY	0	0.080	0.038	4.081	-0.055	0.243	0.001	-0.065	-0.233	0.000
81	A	86	LEU	0	-0.073	-0.036	6.320	0.368	0.368	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.008	-0.013	7.988	-1.211	-1.211	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.923	8.627	14.266	14.266	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.016	8.355	1.538	1.538	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.022	-0.010	9.528	-1.178	-1.178	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.016	-0.015	11.963	0.669	0.669	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	0.003	14.593	-0.499	-0.499	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.030	0.005	17.471	-0.697	-0.697	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.956	0.964	19.831	-10.908	-10.908	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.016	0.009	22.477	-0.206	-0.206	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.027	17.676	0.397	0.397	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.963	-0.978	19.888	11.731	11.731	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.921	-0.957	21.909	11.833	11.833	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.124	-0.050	12.990	0.438	0.438	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.052	-0.054	15.859	0.948	0.948	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.926	-0.946	13.508	18.555	18.555	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.011	0.003	8.790	-0.772	-0.772	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.019	0.011	7.905	0.784	0.784	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.028	0.016	3.866	-1.547	-0.969	0.005	-0.106	-0.477	0.000
100	A	105	VAL	0	0.002	0.006	4.334	0.201	0.426	0.000	-0.023	-0.203	0.000
101	A	106	THR	0	0.062	0.035	2.795	-1.501	0.212	2.112	-0.926	-2.899	-0.005
102	A	107	HIS	0	0.083	0.025	5.164	-0.819	-0.685	-0.001	-0.010	-0.123	0.000
103	A	108	LEU	0	-0.053	-0.026	4.580	0.488	0.656	-0.001	-0.008	-0.159	0.000
104	A	109	MET	0	-0.022	-0.001	6.010	0.501	0.501	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.047	-0.031	8.338	-0.938	-0.938	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.004	0.009	10.112	-0.445	-0.445	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.829	-0.905	9.205	18.524	18.524	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.032	-0.001	10.975	-1.048	-1.048	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.078	-0.029	13.217	-0.336	-0.336	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.085	-0.044	13.375	-0.855	-0.855	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.028	-0.002	15.918	-0.534	-0.534	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.022	0.040	18.945	-0.529	-0.529	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.907	0.971	18.686	-12.284	-12.284	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.068	-0.033	22.705	-0.421	-0.421	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.012	-0.031	24.805	-0.363	-0.363	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.969	1.009	23.753	-8.984	-8.984	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.010	0.015	18.889	-0.252	-0.252	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.003	-0.005	23.381	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.726	-0.868	23.234	10.286	10.286	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.878	-0.933	22.841	9.476	9.476	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.023	-0.021	19.030	0.045	0.045	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.007	-0.017	18.613	0.549	0.549	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.001	0.008	17.937	0.571	0.571	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.048	0.033	17.543	0.408	0.408	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.019	-0.006	14.448	0.601	0.601	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.009	-0.026	13.253	0.844	0.844	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.036	-0.024	13.441	0.682	0.682	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.027	-0.002	11.645	0.712	0.712	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.013	8.374	0.875	0.875	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.000	-0.013	8.840	0.989	0.989	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.800	0.900	11.052	-13.004	-13.004	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.003	7.254	0.200	0.200	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.049	-0.030	6.292	0.925	0.925	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.869	0.919	7.670	-12.940	-12.940	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.044	0.038	5.702	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.009	0.010	2.638	-0.870	0.356	0.554	-0.263	-1.517	-0.002
137	A	142	HIS	0	-0.091	-0.071	5.741	-0.598	-0.598	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.071	-0.019	8.468	-0.527	-0.527	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	-0.002	6.976	-0.723	-0.723	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.976	-0.986	9.133	21.435	21.435	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.048	-0.006	3.149	1.906	2.488	0.066	-0.098	-0.550	0.000
142	A	147	ILE	0	-0.041	-0.032	6.152	-2.094	-2.094	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.036	-0.028	2.597	2.583	4.298	1.211	-0.640	-2.286	0.000
144	A	149	ARG	1	0.878	0.924	4.251	-34.496	-34.327	0.000	-0.001	-0.168	0.000
145	A	150	ASP	-1	-0.888	-0.937	5.943	29.278	29.278	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.019	0.020	5.699	-0.344	-0.344	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.884	0.927	7.721	-28.659	-28.659	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.056	0.030	9.206	0.947	0.947	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.027	0.003	10.146	-0.219	-0.219	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.048	-0.025	5.318	0.817	0.817	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.035	-0.006	5.861	1.187	1.187	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.026	0.017	6.529	-1.176	-1.176	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.001	-0.012	8.642	-0.246	-0.246	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.041	-0.033	11.500	-0.181	-0.181	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.938	-0.991	13.134	10.655	10.655	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.924	-0.942	16.672	10.482	10.482	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.115	-0.048	15.754	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.840	-0.889	14.182	12.831	12.831	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.019	-0.020	8.618	0.514	0.514	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.822	0.902	6.452	-17.446	-17.446	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.005	-0.001	2.511	0.063	0.540	0.761	-0.184	-1.054	0.000
162	A	167	LEU	0	-0.023	-0.006	2.259	-2.893	-0.207	4.976	-2.250	-5.412	0.005
163	A	168	ASP	-1	-0.849	-0.939	1.970	34.524	37.734	10.699	-4.027	-9.883	0.015
164	A	169	PHE	0	0.034	0.011	2.313	-15.679	-10.249	4.895	-2.969	-7.356	-0.027
165	A	170	GLY	0	0.109	0.061	2.576	-1.768	-0.799	0.351	-0.348	-0.971	0.000
166	A	171	LEU	0	-0.071	-0.069	2.148	-9.827	-7.653	3.892	-1.799	-4.267	0.024
167	A	172	ALA	0	0.001	-0.013	5.276	-3.591	-3.469	-0.001	-0.004	-0.117	0.000
168	A	173	ARG	1	0.798	0.849	7.420	-24.129	-24.129	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.010	0.000	7.159	1.266	1.266	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.022	-0.025	9.129	-0.731	-0.731	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.741	-0.812	11.769	17.562	17.562	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.842	-0.910	13.092	19.221	19.221	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.879	-0.902	10.123	28.043	28.043	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.080	-0.042	14.616	-1.120	-1.120	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.076	-0.062	17.511	-0.894	-0.894	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.001	0.013	18.184	-0.838	-0.838	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.000	0.002	14.090	-0.634	-0.634	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.007	-0.018	18.032	0.613	0.613	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.056	0.004	17.076	-0.458	-0.458	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.098	-0.050	13.451	0.888	0.888	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.921	0.943	14.409	-15.736	-15.736	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.061	-0.011	16.588	-0.152	-0.152	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.004	-0.034	12.672	-0.420	-0.420	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.955	1.001	11.127	-24.763	-24.763	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.039	0.023	13.590	-1.221	-1.221	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.003	-0.013	15.534	0.584	0.584	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.746	-0.863	16.076	17.093	17.093	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	-0.005	11.457	0.145	0.145	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.077	-0.022	15.558	0.341	0.341	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.052	-0.025	17.701	-0.691	-0.691	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.034	-0.008	16.371	-0.123	-0.123	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.019	0.017	17.719	-0.825	-0.825	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.065	-0.023	17.206	0.562	0.562	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.023	0.009	16.142	1.406	1.406	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.016	0.005	10.512	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.054	0.012	12.849	1.070	1.070	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.125	0.044	9.670	1.097	1.097	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.024	0.029	10.718	0.296	0.296	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.047	-0.029	9.976	-0.722	-0.722	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.701	-0.836	6.974	26.485	26.485	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.001	10.109	-0.510	-0.510	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.003	13.175	-1.035	-1.035	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.016	10.890	-0.277	-0.277	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.007	0.003	10.613	-0.463	-0.463	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.041	0.026	12.965	-0.748	-0.748	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.080	-0.041	15.326	-0.687	-0.687	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.005	0.008	10.622	-0.479	-0.479	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.017	0.018	15.092	-0.507	-0.507	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.012	17.341	-0.607	-0.607	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.831	-0.891	17.780	14.134	14.134	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.010	0.000	15.514	-0.479	-0.479	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.019	0.016	19.688	-0.549	-0.549	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.087	-0.042	22.775	-0.495	-0.495	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.009	-0.016	22.829	-0.385	-0.385	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.907	0.954	23.163	-10.277	-10.277	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.018	0.015	19.137	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.012	0.019	20.192	-0.468	-0.468	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.010	-0.024	19.706	-0.515	-0.515	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.035	0.015	21.170	0.658	0.658	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.010	0.000	22.269	-0.486	-0.486	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.029	-0.029	23.321	0.468	0.468	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.859	-0.937	22.356	12.927	12.927	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.073	-0.045	19.319	-0.415	-0.415	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.056	0.018	22.079	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.869	-0.924	25.626	11.388	11.388	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.054	0.021	19.764	-0.336	-0.336	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.004	-0.001	21.734	-0.195	-0.195	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.932	0.970	24.367	-11.100	-11.100	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.037	-0.009	24.573	-0.471	-0.471	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.020	0.018	20.082	-0.261	-0.261	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.014	24.328	-0.357	-0.357	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.920	0.962	27.367	-10.205	-10.205	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.006	0.009	23.997	-0.370	-0.370	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.014	-0.011	23.547	-0.282	-0.282	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.057	-0.020	26.973	-0.270	-0.270	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.005	-0.009	28.264	0.483	0.483	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.022	0.001	27.117	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.053	0.038	29.205	-0.340	-0.340	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.025	-0.004	31.196	0.169	0.169	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.909	-0.966	28.649	10.237	10.237	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.046	0.021	24.454	0.095	0.095	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.008	0.000	28.116	0.261	0.261	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.925	0.960	30.686	-9.173	-9.173	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.750	0.838	24.224	-11.885	-11.885	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.003	0.014	26.376	0.509	0.509	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.027	0.013	27.619	-0.403	-0.403	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.014	0.009	29.113	-0.561	-0.561	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.789	-0.899	30.884	8.963	8.963	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.015	-0.008	32.575	0.015	0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.022	0.007	28.388	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.854	0.918	30.453	-9.713	-9.713	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.010	0.016	32.351	-0.134	-0.134	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.023	-0.008	28.312	-0.206	-0.206	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.046	0.007	27.898	-0.031	-0.031	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.074	-0.044	31.231	-0.254	-0.254	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.017	0.002	34.085	-0.337	-0.337	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.075	-0.035	29.174	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.046	-0.017	31.250	0.063	0.063	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.001	-0.006	33.801	-0.366	-0.366	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.032	-0.007	36.095	-0.299	-0.299	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.008	0.001	35.673	0.210	0.210	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.969	0.998	30.193	-9.403	-9.403	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.025	0.012	29.025	-0.228	-0.228	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.029	-0.032	32.431	0.106	0.106	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.078	0.030	23.547	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.076	0.022	28.796	0.170	0.170	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.045	-0.019	30.452	-0.135	-0.135	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.028	-0.006	25.554	-0.094	-0.094	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.004	23.216	0.173	0.173	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.017	0.008	28.175	-0.205	-0.205	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.048	-0.024	30.781	0.061	0.061	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.008	0.010	26.643	0.010	0.010	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	0.002	26.129	-0.388	-0.388	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.028	0.002	27.198	0.246	0.246	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.007	25.475	0.151	0.151	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.059	0.033	22.965	0.300	0.300	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.034	-0.022	23.117	0.359	0.359	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.775	-0.851	25.074	9.998	9.998	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.007	0.006	18.202	0.246	0.246	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.009	19.359	0.454	0.454	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.983	-0.990	21.538	10.039	10.039	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.822	0.894	21.829	-10.051	-10.051	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	0.003	15.501	0.425	0.425	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.047	-0.013	18.524	0.569	0.569	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.013	0.017	20.296	-0.557	-0.557	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.013	-0.009	20.662	0.603	0.603	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.826	-0.911	21.315	12.665	12.665	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.041	0.017	17.142	0.037	0.037	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.832	-0.893	18.615	13.400	13.400	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.799	0.901	20.857	-11.052	-11.052	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.679	0.832	15.582	-15.923	-15.923	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.011	0.011	17.485	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.028	-0.003	15.192	0.651	0.651	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.087	0.028	11.669	-0.449	-0.449	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.006	13.807	-0.428	-0.428	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	-0.005	16.214	-0.285	-0.285	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.006	-0.008	15.903	-0.491	-0.491	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.007	13.612	-0.319	-0.319	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.035	17.619	-0.334	-0.334	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.048	20.578	-0.407	-0.407	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.002	22.454	0.008	0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.100	-0.076	19.812	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.000	-0.009	17.186	0.118	0.118	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.003	0.015	21.424	0.050	0.050	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.080	-0.050	23.821	-0.346	-0.346	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.026	-0.029	19.073	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.103	-0.050	19.119	-0.149	-0.149	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.802	-0.898	19.668	9.728	9.728	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.088	-0.035	19.658	0.395	0.395	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.987	20.087	10.055	10.055	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.899	-0.945	17.674	11.901	11.901	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.868	14.838	12.582	12.582	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.022	12.551	0.147	0.147	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.033	11.451	0.607	0.607	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.018	8.291	-0.248	-0.248	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.907	-0.940	10.371	14.388	14.388	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.024	-0.005	10.746	1.179	1.179	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.013	-0.001	6.354	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.852	-0.897	10.651	19.384	19.384	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.092	0.035	9.722	1.733	1.733	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.064	-0.058	10.696	1.539	1.539	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.046	0.007	9.004	0.489	0.489	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.779	-0.854	6.406	45.261	45.261	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.041	0.000	8.583	0.375	0.375	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.834	0.916	11.339	-22.155	-22.155	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.916	-0.950	11.908	21.822	21.822	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.027	0.012	12.703	-1.325	-1.325	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.042	0.012	14.385	0.731	0.731	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.009	-0.004	13.265	0.859	0.859	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.946	14.055	16.227	16.227	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.946	-0.961	15.299	16.604	16.604	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.003	-0.007	9.784	1.069	1.069	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.902	0.977	11.682	-16.023	-16.023	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.023	0.001	13.459	-0.453	-0.453	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.015	0.025	12.443	-0.149	-0.149	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.041	9.737	0.977	0.977	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.004	-0.012	11.789	-0.494	-0.494	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.863	-0.932	15.228	15.037	15.037	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.877	-0.918	11.101	19.068	19.068	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.013	-0.001	12.314	-0.097	-0.097	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.046	-0.023	14.337	-0.644	-0.644	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.016	16.263	-0.517	-0.517	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.008	11.580	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.007	15.475	-0.756	-0.756	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.079	-0.038	14.377	0.438	0.438	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.950	12.532	12.741	12.741	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:Z83)