FMO DATABASE

FMODB ID: PZLNP

Calculation Name: 3PG3-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea

ligand 3-letter code: DG7

PDB ID: 3PG3

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	DG7=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5720095.658567
FMO2-HF: Nuclear repulsion	5579263.114781
FMO2-HF: Total energy	-140832.543786
FMO2-MP2: Total energy	-141242.99003

3D Structure

Snapshot

Ligand structure

DG7

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.
-299.415	-259.614	101.574	-41.244	-100.136	0.133

Interactive mode: IFIE and PIEDA for fragment #347(A:362:DG7)

Summations of interaction energy for fragment #347(A:362:DG7)

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.
-299.415	-259.614	101.574	-41.244	-100.136	-0.133

Interaction energy analysis for fragmet #347(A:362:DG7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.868 / q_NPA : 0.981

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	0.872	0.906	17.898	14.617	14.617	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.086	0.065	20.901	-0.041	-0.041	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.026	0.015	15.182	-0.434	-0.434	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.039	-0.023	15.034	0.931	0.931	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.914	0.948	17.744	13.047	13.047	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.028	0.001	15.895	0.567	0.567	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.949	-0.964	16.308	-15.744	-15.744	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.023	-0.005	12.170	0.057	0.057	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.002	-0.001	9.503	0.897	0.897	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.934	0.976	13.433	14.373	14.373	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.032	-0.009	14.080	0.073	0.073	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.032	0.011	15.845	0.025	0.025	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.062	-0.029	6.998	-0.603	-0.603	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.884	-0.956	14.128	-13.853	-13.853	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.011	11.563	-1.129	-1.129	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.013	0.002	13.583	1.335	1.335	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.875	-0.955	15.653	-13.383	-13.383	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.811	0.909	14.021	19.440	19.440	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.052	-0.038	10.990	-0.225	-0.225	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.011	-0.012	13.646	0.709	0.709	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.011	-0.015	13.072	-0.369	-0.369	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.006	0.010	10.190	-0.677	-0.677	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.029	0.000	9.915	1.347	1.347	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.017	-0.006	8.894	-1.307	-1.307	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.003	0.010	3.871	0.588	1.284	0.049	-0.197	-0.548	0.001
26	A	31	GLY	0	0.046	0.016	4.627	-1.903	-1.818	-0.001	-0.010	-0.075	0.000
27	A	32	SER	0	-0.045	-0.019	5.291	0.883	0.906	-0.001	-0.001	-0.021	0.000
28	A	33	GLY	0	0.026	0.002	7.791	1.015	1.015	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.001	0.011	6.582	-1.053	-1.053	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.025	0.023	2.747	-6.125	-2.832	2.010	-1.181	-4.122	-0.013
31	A	36	GLY	0	-0.044	-0.018	3.697	-6.753	-6.311	0.009	-0.165	-0.286	-0.001
32	A	37	SER	0	-0.010	-0.012	6.341	2.358	2.358	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.031	0.002	2.416	-4.487	-2.932	1.888	-0.712	-2.732	-0.002
34	A	39	CYS	0	-0.058	-0.011	5.098	3.678	3.793	-0.001	-0.008	-0.106	0.000
35	A	40	ALA	0	0.027	0.019	5.910	-2.250	-2.250	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.011	-0.001	7.194	1.188	1.188	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.003	8.999	-0.277	-0.277	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.725	-0.829	10.932	-18.723	-18.723	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.015	-0.030	12.572	0.741	0.741	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.957	15.873	16.096	16.096	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.016	-0.037	12.774	0.545	0.545	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.009	0.026	15.087	0.379	0.379	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.018	9.851	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.964	0.980	8.139	17.465	17.465	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.018	0.006	5.700	-0.712	-0.712	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.024	-0.012	2.382	0.931	1.019	4.078	-1.354	-2.812	0.002
47	A	52	VAL	0	0.027	0.019	4.249	-4.023	-3.619	0.000	-0.043	-0.362	0.000
48	A	53	LYS	1	0.958	0.964	2.350	58.940	60.521	1.864	-0.695	-2.750	0.000
49	A	54	LYS	1	0.917	0.986	4.436	21.533	21.657	0.000	-0.026	-0.097	0.000
50	A	55	LEU	0	0.007	-0.011	5.462	-0.543	-0.543	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	0.003	8.181	2.915	2.915	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.916	0.949	9.865	17.916	17.916	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.080	0.075	8.991	0.327	0.327	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.082	0.017	9.716	0.113	0.113	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.003	0.022	12.158	1.043	1.043	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.011	-0.007	11.776	0.905	0.905	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.103	0.046	11.669	-1.028	-1.028	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.023	0.014	7.830	-0.910	-0.910	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.130	-0.090	7.197	-1.107	-1.107	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.050	0.044	7.189	-2.197	-2.197	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.860	0.936	7.196	16.342	16.342	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.927	0.952	3.217	23.218	24.043	0.088	-0.166	-0.747	0.001
63	A	68	THR	0	-0.028	-0.016	3.203	-5.731	-4.920	0.107	-0.413	-0.505	-0.004
64	A	69	TYR	0	0.012	0.006	5.943	-2.123	-2.123	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.949	0.981	1.978	22.407	24.611	3.459	-1.254	-4.409	0.005
66	A	71	GLU	-1	-0.889	-0.927	1.771	-132.890	-126.738	17.398	-10.403	-13.147	-0.107
67	A	72	LEU	0	-0.008	-0.003	3.361	-1.551	-1.989	0.090	0.964	-0.616	0.001
68	A	73	ARG	1	0.963	0.985	6.607	21.099	21.099	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.012	0.017	1.978	-0.004	-0.792	7.330	-1.212	-5.330	0.002
70	A	75	LEU	0	-0.008	-0.032	2.832	-3.329	0.099	1.474	-0.819	-4.083	0.003
71	A	76	LYS	1	0.780	0.878	5.374	24.261	24.397	-0.001	-0.003	-0.132	0.000
72	A	77	HIS	0	-0.044	-0.013	6.367	1.869	1.869	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.095	-0.025	2.450	0.735	1.286	1.840	-0.378	-2.014	-0.002
74	A	79	LYS	1	0.913	0.954	5.915	19.909	19.909	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.115	0.065	7.042	0.426	0.426	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.848	-0.919	8.503	-19.009	-19.009	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.012	0.001	8.873	0.019	0.019	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.016	0.003	2.606	-1.645	-0.984	0.545	-0.194	-1.011	-0.001
79	A	84	ILE	0	-0.075	-0.038	2.235	-4.331	-2.286	5.039	-1.577	-5.507	0.003
80	A	85	GLY	0	0.075	0.044	4.735	0.804	0.991	-0.001	-0.016	-0.171	0.000
81	A	86	LEU	0	-0.064	-0.047	5.885	-4.773	-4.773	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.029	-0.018	7.423	3.189	3.189	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.830	-0.916	8.431	-19.466	-19.466	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	0.005	8.332	-4.424	-4.424	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.011	-0.003	10.036	2.519	2.519	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.012	-0.013	11.654	-1.105	-1.105	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	-0.003	14.398	0.504	0.504	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.058	-0.006	17.228	0.929	0.929	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.952	19.453	12.301	12.301	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.025	-0.009	22.170	0.477	0.477	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.063	0.028	18.452	-0.677	-0.677	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.955	20.743	-12.575	-12.575	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.928	-0.948	21.804	-13.367	-13.367	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.052	-0.015	13.605	-0.877	-0.877	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.012	-0.037	16.332	-0.375	-0.375	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.955	-0.961	12.887	-21.196	-21.196	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	0.001	8.757	0.719	0.719	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.003	0.000	7.654	-1.492	-1.492	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.008	3.442	0.099	0.767	0.015	-0.148	-0.535	-0.001
100	A	105	VAL	0	0.016	0.013	4.981	-1.821	-1.602	-0.001	-0.009	-0.209	0.000
101	A	106	THR	0	0.016	0.010	2.759	-9.009	-5.375	0.760	-1.414	-2.981	-0.011
102	A	107	HIS	0	0.110	0.040	4.901	2.182	2.479	-0.001	-0.033	-0.263	0.000
103	A	108	LEU	0	-0.083	-0.033	2.609	-10.889	-7.531	2.955	-2.045	-4.268	-0.004
104	A	109	MET	0	-0.016	-0.022	1.821	-8.311	-17.034	23.317	-6.432	-8.162	0.029
105	A	110	GLY	0	-0.012	-0.013	2.319	-6.639	-6.133	2.344	-0.482	-2.367	-0.018
106	A	111	ALA	0	-0.002	-0.003	4.998	0.479	0.529	-0.001	-0.002	-0.048	0.000
107	A	112	ASP	-1	-0.789	-0.856	6.607	-24.271	-24.271	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.065	0.027	8.313	1.557	1.557	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.068	0.022	11.777	2.209	2.209	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.070	-0.023	8.216	-0.209	-0.209	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.001	0.009	11.494	0.821	0.821	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.005	0.004	13.710	0.822	0.822	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.913	0.951	14.032	14.554	14.554	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.039	-0.015	17.118	0.565	0.565	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.025	-0.002	19.871	0.745	0.745	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.910	0.952	21.182	9.430	9.430	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.023	0.028	18.288	0.029	0.029	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.001	-0.010	22.602	0.231	0.231	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.735	-0.861	23.658	-10.618	-10.618	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.850	-0.919	23.173	-10.293	-10.293	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.000	-0.007	17.232	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.013	-0.015	19.123	-0.653	-0.653	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.004	0.009	18.215	-0.641	-0.641	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.048	0.033	17.871	-0.361	-0.361	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.017	-0.007	14.834	-0.730	-0.730	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.008	-0.024	13.504	-0.821	-0.821	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.038	-0.033	13.530	-0.613	-0.613	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.035	0.003	11.971	-1.044	-1.044	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.043	-0.015	8.334	-0.968	-0.968	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.007	8.847	-0.693	-0.693	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.859	0.926	11.057	15.577	15.577	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.005	7.423	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.056	-0.042	5.634	-0.816	-0.816	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.873	0.935	7.641	13.363	13.363	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.048	0.041	5.732	0.168	0.168	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.009	2.592	-1.622	-0.317	0.483	-0.271	-1.518	-0.003
137	A	142	HIS	0	-0.088	-0.068	5.729	1.001	1.001	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.076	-0.030	8.201	0.822	0.822	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.012	0.005	7.035	0.604	0.604	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.986	-0.993	9.020	-15.121	-15.121	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.047	-0.005	2.814	-1.235	-0.584	0.359	-0.146	-0.864	0.000
142	A	147	ILE	0	-0.023	-0.031	5.839	0.438	0.438	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.045	-0.031	2.434	-0.426	0.442	2.104	-0.676	-2.297	-0.001
144	A	149	ARG	1	0.897	0.925	4.301	17.215	17.306	-0.001	-0.002	-0.088	0.000
145	A	150	ASP	-1	-0.937	-0.965	6.343	-22.280	-22.280	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.038	0.021	5.533	-1.601	-1.601	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.835	0.884	7.550	25.728	25.728	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.060	0.024	9.307	-1.608	-1.608	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.036	-0.031	9.337	-1.173	-1.173	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.025	-0.018	5.483	-6.280	-6.280	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.016	-0.001	6.177	-0.828	-0.828	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.000	0.003	6.529	0.826	0.826	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.006	-0.004	8.394	0.910	0.910	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.084	-0.046	9.224	0.317	0.317	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.920	-0.980	10.422	-14.075	-14.075	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.896	-0.929	13.113	-13.058	-13.058	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.107	-0.057	14.164	0.324	0.324	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.839	-0.887	13.379	-16.650	-16.650	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.017	8.928	-1.088	-1.088	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.814	0.892	6.943	24.571	24.571	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.002	-0.002	2.705	-1.731	-1.181	0.463	-0.151	-0.861	-0.001
162	A	167	LEU	0	-0.032	-0.018	2.294	-6.986	-4.343	4.740	-2.150	-5.233	0.001
163	A	168	ASP	-1	-0.838	-0.927	1.928	-41.499	-40.057	11.508	-3.794	-9.156	0.012
164	A	169	PHE	0	-0.015	-0.027	2.402	-31.510	-23.974	5.268	-3.587	-9.218	-0.024
165	A	170	GLY	0	0.007	0.013	3.961	-0.327	0.065	0.000	-0.035	-0.356	0.000
166	A	171	LEU	0	-0.071	-0.037	4.866	3.025	3.159	-0.001	-0.004	-0.129	0.000
167	A	172	ALA	0	0.033	0.023	6.899	2.397	2.397	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.798	0.850	6.832	29.185	29.185	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.016	-0.012	9.288	0.913	0.913	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.087	-0.058	11.018	2.104	2.104	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.806	-0.881	8.553	-22.469	-22.469	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.743	-0.811	11.281	-21.872	-21.872	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.809	-0.868	13.170	-15.168	-15.168	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.084	-0.052	14.023	0.545	0.545	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.034	-0.037	11.220	0.749	0.749	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.015	0.002	13.154	0.460	0.460	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.072	-0.031	13.830	0.951	0.951	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.016	-0.008	15.078	0.692	0.692	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.023	-0.010	16.279	-0.848	-0.848	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.081	-0.070	13.341	-0.222	-0.222	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.882	0.920	14.017	14.227	14.227	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.021	0.014	16.389	0.256	0.256	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.007	-0.045	12.496	0.158	0.158	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.925	0.978	11.657	18.271	18.271	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.042	0.028	13.879	0.671	0.671	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.051	0.021	15.783	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.764	-0.875	16.082	-12.557	-12.557	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.018	-0.003	11.647	0.061	0.061	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.076	-0.015	15.816	-0.317	-0.317	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.039	-0.001	18.617	0.361	0.361	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.050	-0.015	17.220	-0.162	-0.162	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.008	0.002	18.043	0.210	0.210	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.021	14.350	0.070	0.070	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.034	0.003	16.622	-0.323	-0.323	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.053	-0.032	12.351	0.311	0.311	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.120	0.072	13.638	-0.587	-0.587	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.139	0.053	9.534	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.045	-0.027	10.739	-0.700	-0.700	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.073	-0.039	10.030	0.278	0.278	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.698	-0.829	7.118	-19.628	-19.628	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.000	10.228	-0.199	-0.199	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.010	0.006	13.055	0.555	0.555	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.012	10.726	0.159	0.159	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.001	0.002	10.716	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.042	0.022	12.987	0.343	0.343	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.085	-0.043	15.283	0.524	0.524	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.002	0.003	10.951	0.190	0.190	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.020	15.373	0.272	0.272	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.006	-0.004	17.613	0.415	0.415	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.838	-0.877	17.982	-14.214	-14.214	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.020	-0.001	16.028	0.277	0.277	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.012	0.009	20.205	0.446	0.446	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.114	-0.063	23.198	0.492	0.492	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.001	0.003	22.261	0.363	0.363	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.917	0.956	23.058	10.278	10.278	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.033	0.023	19.297	0.027	0.027	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.005	0.009	20.219	0.498	0.498	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.008	-0.020	19.545	0.513	0.513	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.028	0.014	21.015	-0.429	-0.429	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.017	-0.003	21.999	0.430	0.430	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.053	-0.048	23.110	-0.368	-0.368	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.856	-0.935	23.806	-10.809	-10.809	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.048	-0.061	19.321	-0.293	-0.293	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.025	-0.002	23.502	0.022	0.022	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.848	-0.901	26.070	-10.108	-10.108	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.051	0.027	19.720	0.130	0.130	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.014	-0.008	21.787	0.084	0.084	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.919	0.959	24.412	9.346	9.346	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.024	-0.014	24.493	0.303	0.303	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.031	0.019	20.016	0.159	0.159	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.023	-0.019	24.213	0.200	0.200	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.915	0.967	27.382	9.009	9.009	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.004	0.018	23.822	0.243	0.243	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.007	-0.015	23.386	0.205	0.205	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.018	0.024	26.846	0.146	0.146	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.000	-0.001	28.348	-0.207	-0.207	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.012	27.404	0.054	0.054	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.043	0.032	29.361	0.246	0.246	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.010	-0.016	31.294	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.914	-0.966	28.704	-8.469	-8.469	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.025	24.278	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.007	-0.007	28.039	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.853	0.925	30.582	7.320	7.320	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.778	0.862	24.156	9.519	9.519	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.039	0.000	26.208	-0.283	-0.283	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.010	-0.004	26.159	0.217	0.217	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.020	0.014	27.016	0.290	0.290	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.838	-0.938	28.901	-7.457	-7.457	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.033	-0.006	30.019	0.074	0.074	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.035	0.014	27.577	0.068	0.068	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.968	0.988	29.571	7.712	7.712	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.025	-0.003	31.837	0.132	0.132	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.007	0.003	30.622	0.162	0.162	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.003	-0.013	27.730	0.042	0.042	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.048	-0.028	32.256	0.132	0.132	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.036	-0.007	35.611	0.218	0.218	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.013	31.091	0.039	0.039	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.038	-0.009	35.579	0.199	0.199	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.016	34.333	-0.188	-0.188	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.010	0.005	33.354	0.181	0.181	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.020	-0.003	33.149	-0.154	-0.154	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.840	0.893	27.469	8.767	8.767	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.026	-0.004	29.168	0.307	0.307	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.009	-0.011	30.324	-0.228	-0.228	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.087	0.042	23.364	0.010	0.010	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.051	0.026	28.734	-0.107	-0.107	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.088	-0.047	31.059	0.078	0.078	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.041	-0.013	27.139	0.073	0.073	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.037	-0.016	23.586	-0.218	-0.218	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.014	0.003	28.401	0.111	0.111	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.018	31.264	-0.097	-0.097	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.012	0.010	26.692	-0.067	-0.067	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.026	-0.006	26.339	0.465	0.465	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.008	27.360	-0.184	-0.184	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.007	25.586	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.063	0.030	23.111	-0.237	-0.237	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.021	23.326	-0.221	-0.221	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.828	-0.903	25.259	-9.281	-9.281	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.015	0.002	18.441	-0.091	-0.091	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	0.006	19.503	-0.249	-0.249	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.844	-0.887	21.637	-9.184	-9.184	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.834	0.917	21.555	9.465	9.465	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.006	15.525	-0.279	-0.279	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.012	18.229	-0.259	-0.259	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.013	0.019	20.552	0.461	0.461	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.001	20.936	-0.358	-0.358	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.810	-0.886	21.286	-10.064	-10.064	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.048	0.026	17.063	0.131	0.131	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.829	-0.901	18.557	-10.601	-10.601	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.816	0.908	20.683	9.129	9.129	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.684	0.829	15.820	12.401	12.401	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.012	17.264	0.019	0.019	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.060	0.012	14.994	-0.500	-0.500	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.070	0.025	11.464	0.253	0.253	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.001	13.547	0.167	0.167	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.002	-0.004	16.033	0.208	0.208	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.016	15.716	0.361	0.361	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	-0.005	13.684	0.196	0.196	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.033	17.655	0.220	0.220	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.094	-0.040	20.524	0.327	0.327	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.027	0.001	22.380	-0.111	-0.111	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.077	20.091	-0.056	-0.056	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.002	17.457	-0.192	-0.192	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.001	21.608	-0.104	-0.104	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.114	-0.063	23.580	0.179	0.179	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.032	-0.033	19.436	-0.160	-0.160	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.120	-0.060	19.172	0.116	0.116	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.832	-0.920	19.681	-10.613	-10.613	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.067	-0.030	19.447	-0.390	-0.390	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.965	-0.976	19.952	-10.412	-10.412	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.905	-0.945	16.964	-13.944	-13.944	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.775	-0.850	14.632	-13.112	-13.112	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.023	12.201	0.237	0.237	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.027	11.714	-0.517	-0.517	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.016	-0.019	8.466	-0.185	-0.185	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.914	-0.948	10.530	-14.577	-14.577	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.017	-0.028	10.535	-0.862	-0.862	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.018	-0.010	6.336	-0.871	-0.871	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.848	-0.908	10.236	-14.904	-14.904	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.026	-0.002	7.648	-1.737	-1.737	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.067	-0.041	10.085	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.033	0.012	11.274	0.193	0.193	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.858	-0.924	6.001	-24.415	-24.415	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.024	-0.020	8.808	-0.344	-0.344	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.888	0.949	10.903	16.557	16.557	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.920	-0.949	12.457	-14.437	-14.437	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.020	-0.011	13.291	0.552	0.552	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.018	15.016	-0.307	-0.307	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.032	-0.029	14.038	-0.629	-0.629	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.878	-0.950	14.824	-14.372	-14.372	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.866	-0.913	16.214	-13.057	-13.057	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.015	-0.010	10.378	-0.877	-0.877	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.904	0.978	12.445	14.925	14.925	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.048	0.017	14.189	-0.381	-0.381	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.012	0.006	13.115	-0.191	-0.191	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.036	10.249	-1.440	-1.440	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.009	12.274	-0.758	-0.758	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.927	15.745	-15.419	-15.419	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.960	11.022	-20.945	-20.945	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.033	-0.024	12.428	-0.820	-0.820	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.037	-0.007	14.633	0.239	0.239	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.022	16.143	0.306	0.306	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.043	-0.008	11.669	-0.159	-0.159	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.006	15.388	1.092	1.092	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.084	-0.042	13.942	-0.808	-0.808	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.912	-0.943	12.568	-16.957	-16.957	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:DG7)