FMO DATABASE

FMODB ID: P8LYP

Calculation Name: 3QUE-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-[(2,4-difluorophenyl)amino]-7-{[(2r)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-one

ligand 3-letter code: 3FF

PDB ID: 3QUE

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	-5755192.411269
FMO2-HF: Nuclear repulsion	5614764.167631
FMO2-HF: Total energy	-140428.243638
FMO2-MP2: Total energy	-140838.039256

3D Structure

Snapshot

Ligand structure

3FF

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.
-99.190	-56.605	53.503	-22.624	-73.463	-0.022

Interactive mode: IFIE and PIEDA for fragment #347(A:362:3FF)

Summations of interaction energy for fragment #347(A:362:3FF)

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.
-99.19	-56.605	53.503	-22.624	-73.463	0.022

Interaction energy analysis for fragmet #347(A:362:3FF)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.019

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	0.843	0.899	15.373	-0.596	-0.596	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.070	0.068	18.558	-0.065	-0.065	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.033	0.010	13.047	0.079	0.079	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.066	-0.036	14.383	-0.094	-0.094	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.927	0.952	16.221	-0.486	-0.486	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.025	0.026	13.384	0.016	0.016	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.895	-0.948	16.401	0.391	0.391	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.011	-0.017	11.237	0.073	0.073	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.004	-0.011	11.341	-0.199	-0.199	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.950	0.981	14.602	-0.202	-0.202	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.068	-0.002	11.593	-0.114	-0.114	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.038	0.021	14.857	0.109	0.109	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.000	-0.026	6.441	-0.101	-0.101	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.890	-0.955	13.116	0.462	0.462	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.002	10.195	0.005	0.005	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.008	0.005	11.250	-0.092	-0.092	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.814	-0.940	13.294	0.895	0.895	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.780	0.883	12.192	-1.319	-1.319	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.066	-0.051	9.215	0.170	0.170	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.007	0.000	12.168	-0.131	-0.131	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.020	10.291	0.178	0.178	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.006	0.010	9.290	0.261	0.261	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.011	0.006	5.542	-0.392	-0.392	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.012	-0.016	5.680	0.641	0.641	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.030	0.020	2.166	-2.066	-0.656	3.083	-1.099	-3.394	0.001
26	A	31	GLY	0	0.025	0.013	4.070	-1.975	-1.684	-0.001	-0.014	-0.275	0.000
27	A	32	SER	0	-0.050	-0.029	6.427	0.965	0.965	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.055	0.043	7.292	-0.757	-0.757	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.014	7.971	0.507	0.507	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.061	-0.038	8.299	0.421	0.421	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.083	0.047	8.079	0.149	0.149	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.070	-0.030	7.456	-0.457	-0.457	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.055	0.028	2.716	-4.318	-0.453	0.764	-1.346	-3.283	0.013
34	A	39	CYS	0	-0.047	-0.004	5.122	-1.378	-1.194	-0.001	-0.011	-0.172	0.000
35	A	40	ALA	0	0.027	0.026	3.707	1.164	1.451	0.003	-0.044	-0.245	0.000
36	A	41	ALA	0	-0.004	-0.009	5.809	-1.023	-1.023	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.000	-0.007	9.102	0.341	0.341	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.700	-0.820	10.278	1.384	1.384	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.033	12.253	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.903	0.956	14.730	-0.968	-0.968	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.003	-0.011	12.115	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.003	0.014	15.059	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.004	0.008	10.331	0.159	0.159	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.973	0.980	5.495	-3.863	-3.863	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.005	6.190	0.696	0.696	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.011	-0.005	2.545	-1.307	0.395	2.699	-1.406	-2.995	0.009
47	A	52	VAL	0	0.012	0.008	2.685	-6.908	-4.509	0.624	-1.134	-1.888	-0.010
48	A	53	LYS	1	0.833	0.894	2.670	2.033	6.109	2.266	-1.686	-4.656	0.013
49	A	54	LYS	1	0.872	0.956	4.182	-1.964	-1.642	0.004	-0.070	-0.256	0.000
50	A	55	LEU	0	0.020	-0.002	6.959	-0.260	-0.260	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.028	-0.024	9.473	0.149	0.149	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.880	0.950	12.491	0.195	0.195	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.101	0.052	12.737	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.054	0.015	14.294	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.011	0.001	17.765	0.077	0.077	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.014	-0.013	19.492	0.009	0.009	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.101	0.052	19.249	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.000	0.008	17.004	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.081	-0.047	15.218	-0.200	-0.200	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.031	0.019	14.467	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.877	0.949	15.160	0.758	0.758	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.876	0.937	10.945	1.400	1.400	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.009	-0.007	10.321	-0.253	-0.253	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.011	0.020	10.177	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.845	0.907	10.649	1.448	1.448	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.823	-0.890	4.844	-4.523	-4.379	-0.001	-0.005	-0.138	0.000
67	A	72	LEU	0	-0.016	-0.008	6.808	-0.204	-0.204	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.897	0.922	8.472	0.762	0.762	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.027	0.003	7.441	0.098	0.098	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.006	-0.016	2.646	-1.150	-0.004	0.476	-0.375	-1.247	-0.002
71	A	76	LYS	1	0.773	0.872	6.116	0.696	0.696	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.062	-0.022	9.099	0.222	0.222	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.012	7.693	0.171	0.171	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.936	0.957	9.270	0.215	0.215	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.060	0.034	11.114	0.033	0.033	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.857	-0.918	11.192	0.493	0.493	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.029	-0.014	11.533	0.211	0.211	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.015	-0.017	8.048	-0.395	-0.395	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.073	-0.007	2.639	-1.421	-0.745	4.512	-1.034	-4.154	0.004
80	A	85	GLY	0	0.102	0.038	5.592	-0.668	-0.668	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.056	0.005	2.868	-0.330	0.674	0.161	-0.364	-0.801	0.003
82	A	87	LEU	0	0.000	0.002	5.199	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.859	-0.921	5.788	0.852	0.852	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.010	0.012	5.543	0.301	0.301	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.012	0.000	7.552	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.029	10.349	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.009	0.006	13.120	0.011	0.011	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.063	-0.012	15.830	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.936	0.968	18.019	-0.274	-0.274	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.001	0.006	20.893	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.034	19.984	0.004	0.004	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.905	-0.972	21.184	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.954	-0.982	21.274	0.182	0.182	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.069	-0.022	13.328	0.024	0.024	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.033	-0.048	17.083	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.907	-0.935	12.843	0.166	0.166	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.008	0.002	7.801	0.031	0.031	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.008	0.011	6.926	0.013	0.013	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.038	0.016	2.656	-2.056	-0.156	0.983	-0.987	-1.897	0.008
100	A	105	VAL	0	-0.002	0.007	2.626	-4.625	-2.272	0.928	-1.200	-2.081	-0.011
101	A	106	THR	0	0.024	-0.024	2.112	-3.677	-0.156	3.401	-1.822	-5.100	0.003
102	A	107	HIS	0	0.043	0.026	4.297	0.564	0.906	0.001	-0.024	-0.320	0.000
103	A	108	LEU	0	-0.083	-0.045	2.501	-2.551	0.828	1.278	-1.283	-3.374	0.007
104	A	109	MET	0	-0.012	-0.006	2.196	-5.535	-6.210	7.541	-2.261	-4.605	0.030
105	A	110	GLY	0	0.006	-0.020	2.086	-8.742	-10.386	10.878	-2.905	-6.329	0.024
106	A	111	ALA	0	0.039	0.031	2.323	-15.330	-14.978	6.458	1.397	-8.206	-0.040
107	A	112	ASP	-1	-0.783	-0.907	2.310	-14.103	-10.135	1.235	-1.228	-3.975	-0.021
108	A	113	LEU	0	0.038	0.008	4.155	0.353	0.588	0.004	-0.038	-0.200	0.000
109	A	114	ASN	0	-0.045	-0.028	6.339	1.143	1.143	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.113	-0.055	3.956	-2.115	-1.582	0.002	-0.090	-0.445	0.000
111	A	116	ILE	0	-0.021	-0.006	7.070	0.330	0.330	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.026	0.032	9.769	0.299	0.299	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.957	0.969	8.004	1.962	1.962	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.071	-0.047	13.369	0.167	0.167	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	-0.016	15.156	0.055	0.055	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.950	0.979	16.783	0.315	0.315	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.033	0.042	14.331	0.066	0.066	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.034	-0.019	18.502	0.015	0.015	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.809	-0.941	20.326	-0.239	-0.239	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.829	-0.922	21.626	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.024	0.021	16.152	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.007	0.004	16.852	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.003	0.005	17.655	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.052	0.044	14.978	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.012	-0.009	11.444	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.041	-0.043	14.263	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.009	0.000	16.400	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.009	-0.016	12.944	0.092	0.092	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.024	-0.014	11.717	-0.112	-0.112	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.035	-0.022	13.990	-0.105	-0.105	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.883	0.952	16.678	-0.168	-0.168	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.027	0.011	13.593	0.021	0.021	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.022	-0.020	14.161	-0.131	-0.131	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.822	0.899	15.894	0.268	0.268	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.031	0.027	12.020	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.029	0.008	10.579	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.098	-0.073	14.360	0.092	0.092	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.087	-0.018	17.675	0.075	0.075	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.017	0.004	15.276	0.064	0.064	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.932	-0.978	17.337	-0.681	-0.681	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.090	-0.016	12.039	-0.079	-0.079	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.025	-0.028	15.702	0.055	0.055	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.043	-0.021	8.369	0.446	0.446	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.884	0.932	13.024	1.265	1.265	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.890	-0.947	11.852	-2.378	-2.378	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.066	0.042	11.323	-0.324	-0.324	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.894	0.945	9.661	3.167	3.167	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.073	0.035	9.019	-0.391	-0.391	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.041	0.011	5.281	0.031	0.031	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.094	-0.045	4.632	-1.865	-1.658	-0.001	-0.008	-0.198	0.000
151	A	156	LEU	0	-0.003	0.013	6.174	0.344	0.344	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.032	0.011	2.840	-2.041	-1.005	0.155	-0.256	-0.934	0.000
153	A	158	VAL	0	-0.034	-0.020	4.058	0.282	0.520	0.001	-0.024	-0.215	0.000
154	A	159	ASN	0	-0.012	0.007	6.417	0.282	0.282	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.958	-1.010	6.924	1.715	1.715	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.936	-0.940	9.137	1.162	1.162	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.081	-0.042	11.447	-0.367	-0.367	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.856	-0.906	10.130	1.419	1.419	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.025	-0.022	8.537	0.410	0.410	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.904	0.941	7.004	-2.449	-2.449	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.041	-0.014	6.706	-0.496	-0.496	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.028	-0.011	2.514	-3.769	-0.711	1.936	-0.750	-4.245	0.002
163	A	168	ASP	-1	-0.806	-0.908	2.959	-14.234	-11.952	0.151	-0.975	-1.458	-0.011
164	A	169	PHE	0	-0.061	-0.050	4.144	2.203	2.492	-0.001	-0.020	-0.268	0.000
165	A	170	GLY	0	0.032	0.024	3.113	-5.035	-3.965	0.054	-0.425	-0.699	-0.002
166	A	171	LEU	0	-0.093	-0.041	2.190	-0.438	0.760	3.823	-0.843	-4.178	0.003
167	A	172	ALA	0	-0.027	-0.016	4.859	0.016	0.110	-0.001	-0.007	-0.086	0.000
168	A	173	ARG	1	0.916	0.965	7.935	0.605	0.605	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.056	0.031	2.696	1.324	2.510	0.089	-0.278	-0.998	-0.001
170	A	175	THR	0	-0.105	-0.079	5.671	0.106	0.106	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.879	-0.941	4.544	2.612	2.769	-0.001	-0.009	-0.148	0.000
172	A	177	ASP	-1	-0.880	-0.942	5.451	-3.676	-3.676	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.936	-0.963	7.469	-0.684	-0.684	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.065	-0.039	8.810	-0.131	-0.131	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.005	0.002	10.831	-0.171	-0.171	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.028	-0.002	11.861	0.027	0.027	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.032	-0.006	10.707	0.295	0.295	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.019	-0.002	9.508	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.012	-0.001	12.388	-0.148	-0.148	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.035	-0.040	13.671	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.897	0.926	15.079	1.082	1.082	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.060	-0.032	15.571	0.050	0.050	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.012	-0.016	13.891	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.906	0.966	16.175	1.553	1.553	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.024	19.451	0.082	0.082	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.009	0.010	22.484	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.772	-0.854	24.499	-0.724	-0.724	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.002	-0.015	19.590	0.010	0.010	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.072	-0.026	22.040	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.075	-0.032	24.982	0.036	0.036	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.022	-0.016	25.531	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.005	0.021	26.681	0.036	0.036	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.086	-0.041	25.716	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.011	0.000	25.752	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.024	0.005	19.723	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.047	23.533	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.118	0.031	19.919	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.002	19.872	-0.098	-0.098	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.001	-0.007	18.644	0.004	0.004	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.738	-0.854	16.039	-1.501	-1.501	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.003	18.017	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.024	0.021	20.289	0.069	0.069	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.003	15.737	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.001	0.006	15.580	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.020	17.145	0.046	0.046	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.113	-0.047	17.539	0.057	0.057	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.019	0.003	12.472	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.023	0.023	15.592	0.057	0.057	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.008	-0.004	18.119	0.057	0.057	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.848	-0.911	14.367	-1.352	-1.352	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.016	0.004	13.291	0.033	0.033	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.011	-0.002	17.211	0.077	0.077	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.076	-0.058	20.795	0.045	0.045	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.003	0.008	18.229	0.056	0.056	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.897	0.943	19.004	0.528	0.528	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.004	0.009	16.751	0.037	0.037	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.009	0.010	18.872	0.077	0.077	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.015	20.411	0.072	0.072	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.048	0.029	20.325	-0.065	-0.065	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	0.008	21.331	0.062	0.062	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.046	-0.055	22.123	-0.073	-0.073	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.833	-0.917	24.067	-0.657	-0.657	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.036	-0.018	21.587	0.015	0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.028	0.005	25.477	0.010	0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.808	-0.886	26.355	-0.604	-0.604	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.011	0.003	21.248	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.035	0.014	25.308	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.927	0.988	28.093	0.517	0.517	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.059	-0.034	24.551	0.039	0.039	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.019	0.015	23.916	0.025	0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.026	-0.017	27.384	0.031	0.031	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.935	0.981	29.928	0.480	0.480	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.035	-0.003	26.351	0.024	0.024	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.026	28.147	0.030	0.030	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.038	0.030	31.010	0.022	0.022	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.050	-0.024	33.534	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.019	0.014	34.149	0.011	0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.053	0.021	36.234	0.017	0.017	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.058	0.002	39.176	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.978	-1.005	39.808	-0.279	-0.279	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.006	0.015	32.961	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.010	-0.007	36.495	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.853	0.936	38.778	0.272	0.272	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.932	0.967	34.509	0.393	0.393	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.005	0.038	33.698	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.023	0.001	34.950	0.017	0.017	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.010	0.010	34.568	0.018	0.018	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.846	-0.951	36.721	-0.305	-0.305	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.000	0.019	36.103	0.001	0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.066	0.031	33.495	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.886	0.967	35.197	0.345	0.345	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.009	-0.030	37.882	0.015	0.015	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.005	0.008	33.719	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.016	-0.028	32.947	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.031	-0.032	36.388	0.008	0.008	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.052	-0.010	39.698	0.021	0.021	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.045	-0.002	34.117	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.022	-0.021	38.541	0.013	0.013	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.023	0.008	38.312	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.033	-0.011	34.844	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.015	0.019	37.225	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.898	0.945	32.102	0.348	0.348	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.056	-0.013	30.423	0.025	0.025	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	0.013	33.886	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.058	0.024	27.027	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.044	0.018	30.223	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.051	-0.040	32.618	0.011	0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.024	-0.006	27.620	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.012	-0.008	23.847	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.009	-0.003	27.972	0.024	0.024	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.027	-0.016	29.017	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.025	0.002	25.911	0.018	0.018	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.086	0.045	26.423	0.012	0.012	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.010	-0.008	27.993	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.010	27.957	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.025	24.154	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.047	-0.033	25.632	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.840	-0.929	27.812	-0.307	-0.307	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.004	22.527	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.000	0.001	22.049	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.875	-0.922	25.326	-0.383	-0.383	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.840	0.921	27.671	0.310	0.310	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.005	0.018	20.384	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.016	22.173	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.015	0.021	25.753	0.033	0.033	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.000	-0.008	28.072	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.858	-0.935	29.303	-0.452	-0.452	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.020	0.018	26.463	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.900	-0.951	28.072	-0.448	-0.448	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.849	0.909	30.749	0.377	0.377	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.676	0.813	24.582	0.692	0.692	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.021	0.025	24.852	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.029	0.002	23.888	-0.050	-0.050	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.022	19.890	0.025	0.025	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.001	21.780	0.039	0.039	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.018	-0.016	24.063	0.023	0.023	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.004	-0.009	22.755	0.033	0.033	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.001	0.007	20.116	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.015	0.030	23.918	0.038	0.038	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.077	-0.031	25.974	0.020	0.020	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.041	-0.001	26.807	0.011	0.011	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.077	-0.041	21.374	0.015	0.015	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.038	0.015	20.355	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.014	0.010	24.428	0.033	0.033	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.115	-0.060	24.895	0.045	0.045	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.023	-0.022	20.578	0.051	0.051	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.111	-0.054	23.657	0.008	0.008	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.792	-0.912	24.836	0.070	0.070	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.079	-0.027	25.315	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.976	-0.976	26.141	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.907	-0.947	21.893	0.194	0.194	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.829	-0.912	20.800	-0.177	-0.177	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.011	0.015	18.443	-0.064	-0.064	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.036	18.669	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.009	-0.009	15.602	0.044	0.044	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.899	-0.940	16.980	-0.197	-0.197	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.007	-0.004	17.447	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.002	-0.008	12.680	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.840	-0.884	17.083	-0.512	-0.512	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.029	0.027	16.120	-0.166	-0.166	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.048	-0.067	18.220	0.006	0.006	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.021	-0.019	13.837	0.049	0.049	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.760	-0.872	15.582	-1.178	-1.178	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.076	-0.028	19.020	0.003	0.003	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.942	0.991	21.700	0.478	0.478	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.938	-0.967	22.251	-0.544	-0.544	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.004	0.003	20.997	0.038	0.038	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.013	0.005	23.543	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.035	-0.033	20.225	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.856	-0.935	20.762	-0.195	-0.195	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.905	-0.947	22.000	-0.263	-0.263	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.002	-0.011	17.773	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.897	0.976	17.329	0.091	0.091	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.010	-0.016	17.343	0.030	0.030	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.063	0.041	17.666	0.014	0.014	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.034	12.120	-0.032	-0.032	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.011	-0.001	13.650	0.067	0.067	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.867	-0.932	15.393	-0.072	-0.072	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.934	-0.945	12.108	-0.304	-0.304	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.011	-0.010	10.608	0.059	0.059	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.025	-0.010	12.317	0.086	0.086	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.068	-0.031	15.264	0.036	0.036	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.037	-0.010	8.428	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.008	12.703	0.053	0.053	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.043	11.068	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.944	10.181	0.685	0.685	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:3FF)