FMO DATABASE

FMODB ID: PK63X

Calculation Name: 3FLZ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3FLZ

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	-5736876.917904
FMO2-HF: Nuclear repulsion	5596747.044499
FMO2-HF: Total energy	-140129.873405
FMO2-MP2: Total energy	-140538.810607

3D Structure

Snapshot

Ligand structure

FLZ

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.
-93.374	-66.182	56.807	-26.228	-57.769	0.049

Interactive mode: IFIE and PIEDA for fragment #347(A:361:FLZ)

Summations of interaction energy for fragment #347(A:361:FLZ)

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.
-93.374	-66.182	56.807	-26.228	-57.769	-0.049

Interaction energy analysis for fragmet #347(A:361:FLZ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.027

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	0.850	0.902	15.205	0.269	0.269	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.059	18.416	0.050	0.050	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.015	13.119	-0.075	-0.075	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.031	-0.016	14.246	0.054	0.054	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.939	0.967	15.843	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.073	0.024	14.520	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.996	-0.984	15.331	0.474	0.474	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.026	0.014	11.692	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.000	-0.007	9.934	0.023	0.023	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.958	0.973	14.210	-0.774	-0.774	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.045	-0.004	13.588	0.020	0.020	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.060	0.011	15.513	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.044	-0.020	6.715	0.033	0.033	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.910	-0.967	12.794	0.066	0.066	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.012	9.519	0.014	0.014	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.022	-0.011	11.180	0.016	0.016	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.876	-0.954	13.610	-0.363	-0.363	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.786	0.873	12.228	1.053	1.053	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.053	-0.032	9.202	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.023	0.006	12.236	0.161	0.161	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.017	-0.020	13.092	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.010	0.010	9.977	-0.146	-0.146	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.007	9.346	0.215	0.215	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.004	-0.014	8.804	-0.112	-0.112	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.008	0.020	3.335	-0.861	-0.262	0.019	-0.077	-0.541	0.000
26	A	31	GLY	0	0.013	0.001	5.013	-0.460	-0.460	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.060	-0.032	5.023	0.830	0.830	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.101	0.058	2.979	-0.944	1.292	0.309	-0.915	-1.630	0.004
29	A	34	ALA	0	0.008	-0.008	3.542	-7.755	-7.138	0.010	-0.055	-0.571	0.003
30	A	35	TYR	0	-0.009	-0.016	5.682	-0.629	-0.571	-0.001	-0.003	-0.054	0.000
31	A	36	GLY	0	0.029	0.011	7.352	-1.266	-1.266	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.023	0.006	6.506	1.525	1.525	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.041	0.010	2.874	-3.192	-0.244	0.505	-0.776	-2.678	0.005
34	A	39	CYS	0	-0.034	-0.002	4.949	-0.865	-0.651	-0.001	-0.012	-0.201	0.000
35	A	40	ALA	0	0.034	0.033	5.783	-0.497	-0.497	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.004	0.001	7.693	0.343	0.343	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.017	-0.011	9.597	-0.270	-0.270	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.700	-0.800	10.437	-1.054	-1.054	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.030	12.368	0.030	0.030	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.942	14.640	0.664	0.664	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.013	-0.014	12.412	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.006	14.785	0.021	0.021	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.000	0.012	9.461	-0.086	-0.086	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.973	8.043	2.332	2.332	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.009	0.002	5.767	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	-0.006	2.539	-1.194	0.157	1.509	-0.948	-1.912	0.004
47	A	52	VAL	0	-0.001	-0.008	2.957	-3.026	-1.409	0.333	-0.696	-1.254	-0.007
48	A	53	LYS	1	0.811	0.886	2.395	-19.210	-15.709	3.481	-1.907	-5.075	0.016
49	A	54	LYS	1	0.914	0.984	3.752	-2.008	-1.832	0.008	0.021	-0.206	0.000
50	A	55	LEU	0	-0.002	-0.001	7.040	0.672	0.672	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.039	-0.029	9.126	-0.647	-0.647	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.917	0.945	12.458	-1.319	-1.319	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.059	0.049	12.034	0.083	0.083	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.019	13.860	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.039	-0.013	17.493	0.010	0.010	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.005	-0.025	19.461	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.048	19.502	0.070	0.070	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.012	0.012	17.559	0.040	0.040	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.018	0.002	15.475	0.043	0.043	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.042	0.024	14.731	0.148	0.148	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.867	0.934	15.120	-0.769	-0.769	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.913	0.970	11.501	-2.616	-2.616	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.035	-0.024	10.515	0.358	0.358	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.018	0.017	10.199	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.808	0.866	11.393	-1.484	-1.484	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.820	-0.897	4.556	7.256	7.441	0.000	-0.013	-0.171	0.000
67	A	72	LEU	0	-0.029	-0.007	6.841	-0.475	-0.475	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.865	0.913	8.106	-0.621	-0.621	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.032	-0.008	8.320	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.014	-0.019	2.291	-1.526	-0.841	1.273	-0.366	-1.592	-0.002
71	A	76	LYS	1	0.792	0.877	6.030	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.053	-0.015	8.879	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.083	-0.019	8.089	0.073	0.073	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.956	0.975	9.336	0.317	0.317	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.097	0.046	11.403	0.040	0.040	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.831	-0.904	11.746	-0.948	-0.948	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.015	-0.012	11.731	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.033	-0.015	8.531	0.148	0.148	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.069	-0.009	2.683	-1.633	-0.669	1.240	-0.389	-1.814	0.002
80	A	85	GLY	0	0.084	0.041	6.263	0.305	0.305	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.076	-0.025	3.272	-1.495	-0.910	0.024	-0.114	-0.495	-0.001
82	A	87	LEU	0	0.002	0.000	5.245	0.560	0.560	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.831	-0.915	5.581	-0.555	-0.555	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.015	-0.001	5.141	-0.762	-0.640	-0.001	-0.005	-0.116	0.000
85	A	90	PHE	0	-0.021	-0.003	7.217	0.187	0.187	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.002	-0.027	9.979	0.176	0.176	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.001	-0.005	12.817	-0.074	-0.074	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.061	0.000	15.789	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.929	0.934	17.794	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.017	-0.006	20.511	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.035	19.777	0.039	0.039	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.893	-0.974	20.971	0.272	0.272	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.906	-0.914	20.533	0.208	0.208	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.080	-0.026	13.175	0.040	0.040	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.015	-0.025	16.828	0.060	0.060	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.961	-0.975	12.230	1.093	1.093	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.028	0.004	7.661	-0.187	-0.187	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.001	6.561	0.637	0.637	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.023	0.012	2.380	-1.562	-0.488	1.850	-0.829	-2.095	0.006
100	A	105	VAL	0	0.004	0.002	2.602	-4.722	-2.336	1.516	-1.348	-2.555	-0.019
101	A	106	THR	0	0.013	-0.009	2.257	-3.684	-1.605	5.969	-1.742	-6.307	0.006
102	A	107	HIS	0	0.088	0.036	4.280	-0.950	-0.224	0.005	-0.087	-0.644	0.000
103	A	108	LEU	0	-0.061	-0.034	2.401	-8.910	-4.389	2.203	-2.610	-4.113	-0.012
104	A	109	MET	0	0.003	-0.001	1.976	-7.304	-11.556	16.293	-4.483	-7.557	0.035
105	A	110	GLY	0	0.048	0.028	1.783	-18.928	-23.673	16.171	-5.447	-5.979	-0.074
106	A	111	ALA	0	-0.007	0.002	2.586	-4.917	-1.058	1.850	-2.222	-3.487	-0.004
107	A	112	ASP	-1	-0.823	-0.917	2.380	-7.638	-5.560	2.012	-0.758	-3.332	-0.012
108	A	113	LEU	0	0.034	0.005	3.417	1.087	1.079	0.022	0.138	-0.152	0.000
109	A	114	ASN	0	-0.026	-0.008	5.890	0.431	0.431	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.046	-0.027	3.913	0.834	1.077	0.003	-0.054	-0.192	0.000
111	A	116	ILE	0	0.027	0.016	7.110	0.069	0.069	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.041	0.030	9.384	0.079	0.079	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.901	0.965	10.755	0.601	0.601	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.087	-0.050	12.333	0.029	0.029	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.048	-0.011	14.832	0.053	0.053	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.941	0.969	16.119	0.142	0.142	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.003	0.014	13.180	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.025	-0.020	17.672	0.051	0.051	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.749	-0.879	19.671	-0.258	-0.258	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.849	-0.928	21.399	-0.386	-0.386	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.035	0.020	15.590	0.026	0.026	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.028	-0.012	16.650	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.015	-0.006	17.985	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.063	0.039	14.763	0.023	0.023	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	-0.003	11.352	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.025	14.757	0.023	0.023	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.021	-0.017	17.068	0.022	0.022	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.027	0.013	13.277	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.032	-0.008	12.720	0.027	0.027	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.018	15.063	0.092	0.092	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.820	0.917	17.283	0.633	0.633	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.004	14.132	0.012	0.012	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.029	-0.031	14.336	0.082	0.082	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.871	0.937	16.189	0.248	0.248	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.030	0.026	12.527	0.016	0.016	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.018	0.006	11.016	0.049	0.049	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.096	-0.072	14.786	0.010	0.010	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.017	18.063	0.012	0.012	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.009	15.712	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.957	-0.983	17.586	0.233	0.233	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.054	-0.012	12.153	0.108	0.108	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.043	-0.032	15.392	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.033	-0.038	9.078	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.869	0.917	12.633	-0.687	-0.687	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.907	-0.970	10.432	2.108	2.108	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.048	0.041	10.853	0.185	0.185	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.923	0.955	8.547	-1.975	-1.975	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.064	0.031	8.768	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.011	5.379	-0.375	-0.375	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.113	-0.031	4.813	0.107	0.291	-0.001	-0.010	-0.174	0.000
151	A	156	LEU	0	-0.029	-0.011	6.480	0.101	0.101	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.027	0.016	3.454	-1.058	-0.472	0.026	-0.098	-0.514	0.000
153	A	158	VAL	0	-0.023	-0.002	4.647	0.575	0.710	-0.001	-0.008	-0.126	0.000
154	A	159	ASN	0	-0.060	-0.032	5.677	-0.760	-0.760	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.919	-0.981	8.034	-2.520	-2.520	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.916	-0.936	10.826	-1.067	-1.067	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.112	-0.088	10.814	0.205	0.205	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.827	-0.886	11.324	-1.226	-1.226	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.044	-0.026	9.079	-0.306	-0.306	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.880	0.936	6.513	1.945	1.945	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	-0.005	8.026	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.009	-0.011	3.333	-2.413	-0.378	0.181	-0.383	-1.832	0.001
163	A	168	ASP	-1	-0.905	-0.943	4.432	12.706	13.139	0.000	-0.032	-0.400	0.000
164	A	169	PHE	0	0.002	0.004	6.191	-0.222	-0.222	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.024	0.004	8.651	0.078	0.078	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.066	-0.029	6.478	0.030	0.030	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.005	-0.004	10.949	-0.260	-0.260	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.888	0.956	7.523	-5.149	-5.149	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.001	-0.005	9.980	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.064	-0.023	14.298	-0.243	-0.243	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.862	-0.944	17.369	0.876	0.876	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.966	-0.972	19.135	0.912	0.912	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.805	-0.897	13.750	2.131	2.131	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.034	0.027	15.898	0.029	0.029	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.021	-0.008	18.121	-0.148	-0.148	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.020	0.015	20.125	0.015	0.015	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.006	19.469	0.008	0.008	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.008	0.015	15.844	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.057	0.009	12.770	0.004	0.004	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.099	-0.101	11.644	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.846	0.901	13.756	-0.530	-0.530	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.054	-0.013	15.190	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.050	-0.070	13.525	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.936	0.987	15.146	-1.119	-1.119	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.028	18.476	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.036	0.012	21.731	0.052	0.052	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.783	-0.902	24.360	0.385	0.385	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.004	0.015	18.721	0.014	0.014	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.076	-0.015	21.564	0.052	0.052	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.018	-0.021	22.445	0.012	0.012	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.016	23.917	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.010	-0.013	26.358	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.021	-0.024	27.736	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.012	23.610	0.061	0.061	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.021	0.020	19.186	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.083	0.059	22.605	0.033	0.033	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.089	0.022	19.261	0.024	0.024	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.009	-0.026	20.005	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.055	-0.022	18.569	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.845	16.181	0.635	0.635	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.025	-0.009	18.115	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	-0.001	20.147	-0.056	-0.056	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.005	-0.007	15.537	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.009	16.633	-0.050	-0.050	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.039	0.020	17.697	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.074	-0.039	17.568	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.010	0.012	12.558	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.026	15.448	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.007	-0.007	17.784	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.839	-0.877	13.547	0.013	0.013	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	-0.002	12.256	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.002	0.008	16.037	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.083	-0.054	19.510	0.003	0.003	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.018	0.013	16.498	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.861	0.924	17.128	0.065	0.065	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.038	0.028	16.086	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.019	17.968	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.016	-0.012	20.147	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.014	0.022	19.721	0.054	0.054	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.005	-0.009	20.855	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.055	-0.048	22.100	0.042	0.042	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.851	-0.928	23.739	0.400	0.400	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.018	22.055	-0.068	-0.068	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.026	-0.004	25.099	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.853	-0.925	26.527	0.240	0.240	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.061	0.007	20.206	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.004	0.008	25.460	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.941	0.967	27.704	-0.264	-0.264	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.022	-0.002	24.606	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.008	0.002	23.555	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.030	-0.025	27.409	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.956	0.991	30.535	-0.116	-0.116	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.006	0.002	26.092	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.002	-0.013	27.986	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.018	30.955	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.008	-0.008	33.264	0.014	0.014	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	0.007	33.479	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.042	0.028	35.423	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.016	-0.014	38.061	0.011	0.011	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.930	-0.965	38.076	0.125	0.125	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.061	0.033	31.255	0.004	0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.032	0.010	34.979	0.016	0.016	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.901	0.949	36.909	-0.129	-0.129	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.799	0.889	33.319	-0.171	-0.171	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.050	0.004	31.978	0.021	0.021	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.022	0.004	31.971	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.001	0.011	31.832	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.912	-0.974	33.915	0.227	0.227	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	0.003	34.168	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.032	0.013	31.581	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.923	0.977	33.511	-0.245	-0.245	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.002	-0.005	36.100	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.047	0.030	31.949	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.015	0.025	31.840	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.057	-0.038	35.643	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.092	-0.052	37.776	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.016	33.745	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.010	38.386	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.011	-0.007	38.788	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.003	0.002	34.520	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.014	0.006	37.299	0.005	0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.868	0.930	31.748	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.040	-0.007	31.878	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.006	33.218	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.096	0.030	26.847	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.042	0.031	29.474	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.042	-0.026	31.734	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.068	-0.014	26.587	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.020	-0.019	22.963	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.023	0.011	27.191	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.045	-0.026	27.759	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.004	25.517	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.037	0.006	26.257	0.033	0.033	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	0.006	27.916	0.009	0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.016	0.010	28.484	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.051	0.027	23.946	0.006	0.006	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.050	-0.031	25.665	0.020	0.020	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.818	-0.899	27.828	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.013	23.066	0.021	0.021	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.023	-0.011	21.555	0.027	0.027	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.917	-0.955	25.277	0.039	0.039	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.873	0.946	28.140	0.033	0.033	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.006	21.439	0.017	0.017	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.010	22.127	0.040	0.040	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.001	0.013	25.977	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.009	-0.002	27.691	0.026	0.026	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.876	-0.943	28.814	0.206	0.206	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.033	0.013	26.243	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.820	-0.900	27.858	0.188	0.188	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.783	0.873	30.301	-0.133	-0.133	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.702	0.862	23.829	-0.280	-0.280	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.010	0.017	25.403	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.058	0.005	24.282	0.013	0.013	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.061	0.019	20.323	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.023	0.009	22.341	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.006	24.568	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.012	23.770	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.005	21.166	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.033	24.910	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.063	26.872	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.023	-0.007	27.757	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.093	-0.076	21.567	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.014	0.006	20.720	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	0.001	25.004	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.082	-0.040	24.313	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.027	-0.020	20.770	-0.040	-0.040	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.108	-0.064	23.877	0.009	0.009	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.809	-0.913	25.575	-0.310	-0.310	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.084	-0.035	26.068	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.988	-0.982	26.908	-0.212	-0.212	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.931	22.491	-0.506	-0.506	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.882	21.443	-0.311	-0.311	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.004	0.016	18.416	0.058	0.058	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.026	19.398	0.012	0.012	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.012	16.044	-0.048	-0.048	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.902	-0.941	17.217	-0.207	-0.207	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.023	-0.032	17.805	0.030	0.030	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.017	13.035	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.866	-0.906	17.355	0.267	0.267	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.071	0.018	16.703	0.072	0.072	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.041	-0.037	18.327	0.062	0.062	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.025	-0.015	14.278	0.001	0.001	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.711	-0.825	15.740	1.012	1.012	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.061	-0.005	19.632	0.033	0.033	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.943	0.987	20.889	-0.389	-0.389	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.923	-0.957	22.731	0.584	0.584	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.023	21.203	-0.046	-0.046	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	0.000	23.997	0.054	0.054	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.006	-0.018	20.580	0.025	0.025	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.873	-0.944	20.808	0.506	0.506	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.876	-0.934	21.912	0.363	0.363	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.015	-0.008	17.591	0.003	0.003	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.874	0.953	17.080	-0.492	-0.492	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	0.003	17.419	-0.037	-0.037	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.012	0.007	17.460	-0.038	-0.038	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.031	-0.030	12.163	0.012	0.012	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.011	-0.003	13.724	-0.073	-0.073	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.926	15.648	0.113	0.113	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.906	-0.935	12.347	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.041	-0.012	10.444	-0.119	-0.119	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.012	12.322	-0.118	-0.118	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.038	15.400	-0.066	-0.066	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.012	8.915	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.012	12.807	0.028	0.028	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.038	11.348	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.944	10.297	-0.844	-0.844	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:FLZ)