FMO DATABASE

FMODB ID: P2RRP

Calculation Name: 3QUE-A-Xray9

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: 2017-05-17

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5747644.558738
FMO2-HF: Nuclear repulsion	5607216.553647
FMO2-HF: Total energy	-140428.005091
FMO2-MP2: Total energy	-140838.154288

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.
-99.754	-56.255	53.603	-22.862	-74.246	-0.013

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.
-99.754	-56.255	53.603	-22.862	-74.246	0.013

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 : 0.016 / q_NPA : 0.016

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	15.339	-0.629	-0.629	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.063	0.052	18.540	-0.064	-0.064	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.039	0.016	13.039	0.080	0.080	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.074	-0.039	14.377	-0.091	-0.091	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.921	0.949	16.203	-0.543	-0.543	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.034	0.025	13.363	0.009	0.009	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.898	-0.945	16.401	0.494	0.494	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.005	-0.019	11.228	0.084	0.084	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.001	-0.011	11.285	-0.227	-0.227	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.955	0.986	14.597	-0.298	-0.298	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.075	-0.011	11.589	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.048	0.029	14.857	0.114	0.114	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.015	-0.022	6.427	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.886	-0.950	13.154	0.527	0.527	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.001	10.171	0.009	0.009	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.009	0.007	11.252	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.810	-0.930	13.273	0.943	0.943	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.775	0.869	12.120	-1.314	-1.314	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.061	-0.043	9.185	0.165	0.165	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.013	0.006	12.146	-0.113	-0.113	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.017	-0.018	10.278	0.187	0.187	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.001	0.006	9.291	0.311	0.311	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.000	0.012	5.511	-0.450	-0.450	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.012	5.677	0.625	0.625	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.037	0.024	2.151	-2.013	-0.591	3.124	-1.091	-3.455	0.001
26	A	31	GLY	0	0.014	0.007	4.064	-2.062	-1.766	-0.001	-0.013	-0.281	0.000
27	A	32	SER	0	-0.042	-0.026	6.427	0.953	0.953	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.043	0.037	7.252	-0.759	-0.759	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.017	7.951	0.475	0.475	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.067	-0.037	8.329	0.399	0.399	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.085	0.050	8.105	0.149	0.149	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.073	-0.031	7.429	-0.439	-0.439	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.059	0.030	2.723	-4.371	-0.485	0.762	-1.358	-3.290	0.013
34	A	39	CYS	0	-0.040	-0.003	5.122	-1.299	-1.114	-0.001	-0.010	-0.174	0.000
35	A	40	ALA	0	0.035	0.030	3.694	1.049	1.345	0.003	-0.045	-0.254	0.000
36	A	41	ALA	0	-0.006	-0.012	5.811	-0.955	-0.955	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.002	-0.009	9.106	0.296	0.296	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.696	-0.811	10.248	1.381	1.381	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.031	12.235	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.951	14.697	-0.973	-0.973	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.000	-0.010	12.048	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.001	0.013	15.044	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.000	0.008	10.295	0.152	0.152	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.975	0.982	5.470	-3.775	-3.775	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.005	0.009	6.168	0.605	0.605	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.009	-0.010	2.527	-1.321	0.365	2.818	-1.443	-3.061	0.009
47	A	52	VAL	0	0.019	0.014	2.667	-6.964	-4.565	0.669	-1.150	-1.918	-0.010
48	A	53	LYS	1	0.829	0.879	2.662	1.555	5.636	2.323	-1.710	-4.695	0.013
49	A	54	LYS	1	0.848	0.932	4.182	-2.137	-1.814	0.004	-0.071	-0.257	0.000
50	A	55	LEU	0	0.024	-0.001	6.943	-0.240	-0.240	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.024	-0.022	9.473	0.132	0.132	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.874	0.947	12.529	0.103	0.103	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.104	0.053	12.729	-0.134	-0.134	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.060	0.017	14.296	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.020	-0.004	17.765	0.077	0.077	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	-0.013	19.579	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.054	19.246	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.001	0.007	16.972	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.064	-0.045	15.222	-0.192	-0.192	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.031	0.020	14.462	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.859	0.933	15.152	0.723	0.723	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.865	0.935	10.933	1.276	1.276	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.015	-0.005	10.313	-0.231	-0.231	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.013	0.022	10.168	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.842	0.898	10.632	1.379	1.379	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.814	-0.873	4.841	-4.262	-4.119	-0.001	-0.005	-0.137	0.000
67	A	72	LEU	0	-0.017	-0.009	6.792	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.888	0.912	8.460	0.734	0.734	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.023	0.000	7.370	0.092	0.092	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.011	-0.010	2.656	-1.242	-0.082	0.506	-0.391	-1.275	-0.002
71	A	76	LYS	1	0.755	0.842	6.097	0.662	0.662	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.057	-0.020	9.099	0.219	0.219	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.088	-0.025	7.667	0.166	0.166	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.935	0.958	9.254	0.218	0.218	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.068	0.039	11.108	0.021	0.021	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.858	-0.918	11.181	0.400	0.400	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.023	-0.012	11.518	0.206	0.206	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.019	8.026	-0.398	-0.398	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.069	-0.007	2.673	-1.558	-0.715	4.321	-1.004	-4.160	0.004
80	A	85	GLY	0	0.100	0.038	5.582	-0.640	-0.640	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.054	0.003	2.846	-0.394	0.626	0.174	-0.377	-0.817	0.003
82	A	87	LEU	0	-0.001	0.000	5.218	-0.185	-0.185	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.865	-0.931	5.783	0.882	0.882	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.011	0.022	5.543	0.316	0.316	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.001	0.000	7.552	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.010	-0.033	10.349	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.007	13.100	0.007	0.007	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.060	-0.014	15.817	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.932	0.968	18.019	-0.320	-0.320	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.015	0.011	20.893	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.058	0.034	19.953	0.006	0.006	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.904	-0.968	21.184	0.002	0.002	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.963	-0.987	21.262	0.227	0.227	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.070	-0.023	13.326	0.029	0.029	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.025	-0.044	17.083	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.906	-0.935	12.844	0.268	0.268	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.004	0.003	7.786	0.022	0.022	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.010	6.916	0.041	0.041	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.036	0.014	2.628	-2.109	-0.197	1.039	-1.012	-1.938	0.008
100	A	105	VAL	0	0.002	0.010	2.612	-4.714	-2.377	0.984	-1.213	-2.108	-0.011
101	A	106	THR	0	0.017	-0.025	2.107	-3.677	-0.123	3.413	-1.859	-5.108	0.003
102	A	107	HIS	0	0.047	0.031	4.292	0.544	0.892	0.001	-0.025	-0.325	0.000
103	A	108	LEU	0	-0.084	-0.052	2.511	-2.639	0.692	1.329	-1.264	-3.396	0.006
104	A	109	MET	0	-0.004	-0.003	2.356	-4.377	-4.549	6.737	-2.023	-4.541	0.024
105	A	110	GLY	0	0.002	-0.022	2.083	-8.810	-10.506	11.215	-3.034	-6.485	0.024
106	A	111	ALA	0	0.052	0.038	2.312	-16.280	-15.820	6.542	1.317	-8.320	-0.042
107	A	112	ASP	-1	-0.796	-0.908	2.301	-13.943	-9.924	1.276	-1.280	-4.015	-0.022
108	A	113	LEU	0	0.049	0.017	4.152	0.293	0.534	0.004	-0.039	-0.205	0.000
109	A	114	ASN	0	-0.076	-0.048	6.300	1.049	1.049	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.059	-0.026	3.937	-2.212	-1.669	0.002	-0.094	-0.452	0.000
111	A	116	ILE	0	-0.004	0.007	7.049	0.225	0.225	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.006	0.017	9.751	0.350	0.350	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.830	0.870	8.162	2.554	2.554	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.084	-0.054	13.343	0.197	0.197	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.015	-0.013	15.160	0.064	0.064	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.944	0.975	16.762	0.385	0.385	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.033	0.044	14.339	0.062	0.062	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.034	-0.023	18.485	0.030	0.030	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.817	-0.943	20.325	-0.314	-0.314	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.835	-0.924	21.626	-0.115	-0.115	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.036	0.027	16.142	-0.044	-0.044	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.005	0.006	16.852	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.003	0.007	17.656	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.055	0.046	14.980	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.011	-0.011	11.432	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.045	-0.045	14.263	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.009	-0.003	16.400	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.001	-0.021	12.809	0.105	0.105	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.026	-0.016	11.708	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.036	-0.020	13.991	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.881	0.948	16.705	-0.089	-0.089	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.028	0.013	13.587	0.021	0.021	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.019	-0.020	14.139	-0.120	-0.120	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.801	0.868	15.877	0.309	0.309	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.035	0.030	11.986	0.028	0.028	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.025	0.006	10.555	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.096	-0.075	14.341	0.100	0.100	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.084	-0.012	17.662	0.080	0.080	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.012	0.001	15.239	0.064	0.064	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.934	-0.978	17.316	-0.676	-0.676	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.091	-0.018	12.016	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.027	-0.027	15.690	0.045	0.045	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.040	-0.021	8.347	0.446	0.446	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.882	0.931	13.002	1.254	1.254	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.888	-0.947	11.851	-2.319	-2.319	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.070	0.042	11.288	-0.318	-0.318	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.883	0.945	9.650	3.091	3.091	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.083	0.040	9.019	-0.386	-0.386	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.032	0.008	5.292	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.096	-0.048	4.634	-1.733	-1.527	-0.001	-0.008	-0.197	0.000
151	A	156	LEU	0	0.002	0.016	6.141	0.329	0.329	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.030	0.009	2.838	-2.084	-1.043	0.158	-0.263	-0.936	0.000
153	A	158	VAL	0	-0.036	-0.017	4.057	0.356	0.594	0.001	-0.024	-0.216	0.000
154	A	159	ASN	0	-0.015	0.003	6.417	0.167	0.167	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.954	-1.009	6.873	1.437	1.437	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.930	-0.938	9.107	0.994	0.994	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.076	-0.040	11.498	-0.310	-0.310	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.845	-0.897	10.122	1.259	1.259	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.023	8.529	0.341	0.341	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.903	0.939	6.961	-2.217	-2.217	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.041	-0.015	6.706	-0.506	-0.506	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.025	-0.012	2.518	-3.804	-0.741	1.983	-0.761	-4.286	0.002
163	A	168	ASP	-1	-0.809	-0.907	2.938	-14.106	-11.809	0.166	-0.978	-1.485	-0.011
164	A	169	PHE	0	-0.057	-0.049	4.121	2.164	2.455	-0.001	-0.020	-0.271	0.000
165	A	170	GLY	0	0.030	0.024	3.113	-4.831	-3.767	0.054	-0.421	-0.697	-0.002
166	A	171	LEU	0	-0.081	-0.036	2.184	-0.540	0.664	3.893	-0.875	-4.223	0.004
167	A	172	ALA	0	-0.034	-0.024	4.861	-0.028	0.066	-0.001	-0.007	-0.086	0.000
168	A	173	ARG	1	0.884	0.955	7.891	0.361	0.361	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.084	0.031	2.629	1.605	2.813	0.109	-0.299	-1.018	-0.001
170	A	175	THR	0	-0.103	-0.079	5.751	0.069	0.069	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.893	-0.937	4.439	3.045	3.221	-0.001	-0.012	-0.164	0.000
172	A	177	ASP	-1	-0.839	-0.889	5.730	-3.589	-3.589	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.906	-0.940	7.398	-0.431	-0.431	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.045	-0.022	6.548	-0.358	-0.358	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.011	0.006	12.419	0.147	0.147	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.024	-0.009	12.896	-0.211	-0.211	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.010	-0.021	12.613	0.212	0.212	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.019	9.451	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.030	-0.012	12.435	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.028	-0.038	13.642	0.004	0.004	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.899	0.925	15.078	1.063	1.063	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.066	-0.031	15.568	0.043	0.043	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.006	-0.020	13.884	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.901	0.965	16.148	1.523	1.523	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.048	0.023	19.449	0.080	0.080	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.014	22.482	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.760	-0.835	24.450	-0.727	-0.727	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.007	-0.011	19.550	0.013	0.013	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.086	-0.034	22.037	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.070	-0.030	24.981	0.036	0.036	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.030	-0.019	25.512	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.002	0.016	26.682	0.033	0.033	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.077	-0.036	25.695	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.008	-0.001	25.713	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.005	19.696	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.081	0.045	23.503	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.112	0.031	19.916	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.006	0.000	19.851	-0.099	-0.099	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.007	-0.011	18.606	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.734	-0.846	16.018	-1.505	-1.505	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.003	18.018	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.021	0.019	20.294	0.060	0.060	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.002	15.725	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.001	0.007	15.574	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.045	0.020	17.146	0.037	0.037	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.111	-0.047	17.546	0.056	0.056	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.014	0.000	12.470	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.023	15.591	0.050	0.050	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.010	-0.004	18.118	0.051	0.051	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.905	14.366	-1.420	-1.420	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.014	0.006	13.277	0.024	0.024	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.009	-0.003	17.209	0.074	0.074	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.076	-0.057	20.735	0.046	0.046	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.002	0.008	18.208	0.056	0.056	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.898	0.943	18.981	0.576	0.576	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.004	0.004	16.758	0.034	0.034	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.006	0.012	18.871	0.080	0.080	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.015	20.377	0.076	0.076	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.045	0.028	20.334	-0.062	-0.062	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	0.009	21.332	0.064	0.064	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.033	-0.055	22.124	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.846	-0.919	24.055	-0.652	-0.652	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.052	-0.010	21.479	0.007	0.007	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.030	0.002	25.476	0.010	0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.804	-0.881	26.345	-0.616	-0.616	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.008	0.004	21.261	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.035	0.012	25.309	0.013	0.013	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.926	0.989	28.094	0.528	0.528	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.059	-0.035	24.527	0.037	0.037	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.020	0.017	23.886	0.023	0.023	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.017	27.385	0.030	0.030	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.931	0.980	29.892	0.498	0.498	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.032	-0.003	26.329	0.023	0.023	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.026	28.143	0.029	0.029	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.034	0.027	31.010	0.023	0.023	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.048	-0.025	33.535	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.018	0.015	34.146	0.011	0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.021	36.234	0.018	0.018	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.062	0.004	39.177	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.991	-1.010	39.775	-0.287	-0.287	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.007	0.014	32.943	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.006	-0.005	36.474	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.863	0.942	38.773	0.278	0.278	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.925	0.962	34.486	0.400	0.400	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.003	0.038	33.668	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.024	0.002	34.921	0.017	0.017	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.011	0.006	34.520	0.025	0.025	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.839	-0.946	36.701	-0.303	-0.303	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.008	0.015	36.128	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.067	0.032	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.896	0.972	35.196	0.345	0.345	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.015	-0.032	37.880	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.004	0.010	33.714	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.019	-0.029	32.941	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.032	-0.033	36.389	0.008	0.008	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.053	-0.013	39.712	0.020	0.020	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.047	-0.004	34.114	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.028	-0.023	38.542	0.012	0.012	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.031	0.015	38.313	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.032	-0.013	34.841	0.003	0.003	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	0.866	0.895	32.075	0.370	0.370	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.053	-0.010	30.403	0.025	0.025	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.014	0.011	33.886	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.061	0.026	27.017	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.045	0.021	30.222	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.046	-0.038	32.616	0.011	0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.027	-0.010	27.609	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.007	-0.009	23.845	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.026	-0.012	27.971	0.022	0.022	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.020	-0.009	29.015	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.003	25.900	0.015	0.015	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.077	0.040	26.424	0.021	0.021	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.012	-0.008	27.994	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.008	27.939	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.057	0.028	24.177	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.046	-0.029	25.633	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.837	-0.922	27.813	-0.335	-0.335	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.002	22.509	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.005	0.004	22.032	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.835	-0.873	25.327	-0.405	-0.405	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.829	0.912	27.670	0.342	0.342	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.003	0.014	20.405	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.013	22.165	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.012	0.021	25.753	0.034	0.034	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.002	-0.001	28.073	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.857	-0.932	29.304	-0.460	-0.460	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.021	0.021	26.440	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.892	-0.948	28.051	-0.455	-0.455	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.848	0.908	30.728	0.389	0.389	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.661	0.783	24.470	0.703	0.703	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.025	0.029	24.835	0.007	0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.029	0.003	23.881	-0.051	-0.051	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.021	19.851	0.024	0.024	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.011	-0.002	21.763	0.037	0.037	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.008	-0.010	24.046	0.023	0.023	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.005	-0.008	22.738	0.032	0.032	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.000	0.006	20.105	0.008	0.008	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.018	0.030	23.918	0.036	0.036	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.079	-0.032	25.961	0.022	0.022	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.045	0.002	26.807	0.008	0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.045	21.370	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.044	0.017	20.349	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	0.014	24.428	0.032	0.032	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.110	-0.057	24.889	0.051	0.051	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.022	-0.023	20.577	0.044	0.044	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.107	-0.060	23.656	0.011	0.011	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.794	-0.909	24.785	0.027	0.027	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.069	-0.022	25.303	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.977	26.126	-0.055	-0.055	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.908	-0.950	21.882	0.136	0.136	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.824	-0.904	20.781	-0.233	-0.233	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.013	0.034	18.451	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.036	18.652	-0.068	-0.068	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.006	-0.012	15.528	0.042	0.042	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.896	-0.939	17.010	-0.214	-0.214	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.005	-0.002	17.427	-0.085	-0.085	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.000	-0.011	12.660	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.837	-0.883	17.062	-0.494	-0.494	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.036	0.039	16.077	-0.163	-0.163	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.046	-0.065	18.200	0.007	0.007	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.021	-0.020	13.817	0.049	0.049	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.756	-0.860	15.565	-1.138	-1.138	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.070	-0.018	19.004	0.003	0.003	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.944	0.993	21.670	0.457	0.457	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.932	-0.966	22.237	-0.517	-0.517	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.002	0.002	20.998	0.037	0.037	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.013	0.004	23.534	-0.025	-0.025	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.041	-0.035	20.209	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.854	-0.933	20.757	-0.155	-0.155	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.905	-0.946	22.000	-0.237	-0.237	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.004	-0.012	17.765	-0.017	-0.017	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.972	17.329	0.045	0.045	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.012	-0.016	17.343	0.033	0.033	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.063	0.038	17.649	0.012	0.012	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.035	-0.033	12.097	-0.029	-0.029	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	0.000	13.650	0.067	0.067	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.868	-0.933	15.393	-0.045	-0.045	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.919	12.095	-0.284	-0.284	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.011	-0.012	10.596	0.060	0.060	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.025	-0.010	12.317	0.083	0.083	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.063	-0.026	15.124	0.032	0.032	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.037	-0.011	8.428	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.009	12.703	0.054	0.054	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.042	11.073	-0.011	-0.011	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.943	10.203	0.652	0.652	0.000	0.000	0.000	0.000

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