FMO DATABASE

FMODB ID: XQNYP

Calculation Name: 3FLZ-A-Xray9

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: 2017-05-08

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. 1.20170327

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	-5738600.684871
FMO2-HF: Nuclear repulsion	5598471.283524
FMO2-HF: Total energy	-140129.401348
FMO2-MP2: Total energy	-140538.774291

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.
-86.216	-59.831	57.817	-26.055	-58.143	0.048

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.
-86.216	-59.831	57.817	-26.055	-58.143	-0.048

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 : -0.048 / q_NPA : -0.025

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	15.172	0.261	0.261	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.057	18.398	0.044	0.044	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.016	13.107	-0.070	-0.070	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.017	14.238	0.053	0.053	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.943	0.968	15.824	-0.186	-0.186	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.082	0.025	14.499	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-1.003	-0.984	15.313	0.428	0.428	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.017	0.011	11.624	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.005	-0.006	9.891	0.021	0.021	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.951	0.973	14.193	-0.698	-0.698	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.032	-0.003	13.543	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.058	0.013	15.500	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.055	-0.026	6.693	0.000	0.000	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.909	-0.967	12.816	0.052	0.052	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.013	9.486	0.005	0.005	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.010	11.173	0.018	0.018	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.878	-0.954	13.589	-0.335	-0.335	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.778	0.861	12.177	0.989	0.989	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.046	-0.028	9.183	-0.143	-0.143	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.025	0.008	12.215	0.148	0.148	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.023	-0.020	13.071	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.009	0.009	9.951	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.008	-0.007	9.339	0.179	0.179	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.004	-0.014	8.806	-0.083	-0.083	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.003	0.017	3.340	-0.864	-0.259	0.019	-0.079	-0.545	0.000
26	A	31	GLY	0	0.005	-0.004	5.139	-0.458	-0.458	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.054	-0.030	5.264	0.703	0.703	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.073	0.043	2.971	-1.356	0.853	0.319	-0.884	-1.645	0.003
29	A	34	ALA	0	0.042	0.021	3.540	-6.638	-6.081	0.011	-0.025	-0.543	0.002
30	A	35	TYR	0	0.000	-0.009	5.682	-0.790	-0.725	-0.001	-0.003	-0.061	0.000
31	A	36	GLY	0	0.031	0.012	7.369	-1.140	-1.140	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.020	0.005	6.506	1.416	1.416	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.036	0.009	2.844	-3.278	-0.332	0.541	-0.780	-2.706	0.005
34	A	39	CYS	0	-0.034	-0.008	4.929	-0.737	-0.523	-0.001	-0.011	-0.202	0.000
35	A	40	ALA	0	0.043	0.041	5.775	-0.448	-0.448	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.005	0.001	7.693	0.261	0.261	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.013	9.598	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.695	-0.791	10.409	-0.983	-0.983	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.034	-0.029	12.349	0.029	0.029	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.886	0.939	14.612	0.616	0.616	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.013	-0.013	12.339	0.015	0.015	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.017	0.004	14.848	0.016	0.016	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.005	0.012	9.442	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.973	8.100	2.056	2.056	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.009	0.003	5.767	-0.135	-0.135	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.009	-0.007	2.503	-1.141	0.216	1.597	-0.981	-1.973	0.004
47	A	52	VAL	0	-0.002	-0.010	2.940	-3.104	-1.470	0.361	-0.710	-1.284	-0.007
48	A	53	LYS	1	0.800	0.866	2.340	-17.993	-14.620	3.661	-1.890	-5.143	0.015
49	A	54	LYS	1	0.902	0.978	3.746	-1.795	-1.622	0.009	0.025	-0.206	0.000
50	A	55	LEU	0	0.007	0.002	7.016	0.565	0.565	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.029	-0.015	9.129	-0.524	-0.524	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.906	0.934	12.454	-1.195	-1.195	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.074	0.056	12.037	0.075	0.075	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.068	0.013	13.842	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.045	-0.015	17.499	0.006	0.006	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.007	-0.023	19.436	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.048	19.509	0.064	0.064	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.008	0.011	17.549	0.035	0.035	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.005	0.007	15.434	0.018	0.018	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.041	0.024	14.737	0.136	0.136	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.854	0.920	15.122	-0.694	-0.694	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.902	0.965	11.492	-2.445	-2.445	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.022	-0.013	10.528	0.322	0.322	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.012	0.014	10.199	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.791	0.850	11.386	-1.352	-1.352	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.802	-0.876	4.554	6.709	6.896	0.000	-0.013	-0.174	0.000
67	A	72	LEU	0	-0.022	-0.005	6.830	-0.467	-0.467	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.861	0.907	8.098	-0.554	-0.554	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.035	-0.011	8.296	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.011	-0.016	2.287	-1.549	-0.881	1.353	-0.383	-1.637	-0.002
71	A	76	LYS	1	0.781	0.861	6.010	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.054	-0.018	8.859	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.088	-0.017	8.062	0.091	0.091	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.962	0.973	9.313	0.316	0.316	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.044	11.381	0.044	0.044	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.825	-0.901	11.727	-0.893	-0.893	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.015	-0.010	11.724	-0.079	-0.079	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.041	-0.018	8.517	0.138	0.138	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.069	-0.012	2.654	-1.582	-0.633	1.304	-0.404	-1.850	0.002
80	A	85	GLY	0	0.082	0.045	6.244	0.262	0.262	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.070	-0.023	3.228	-1.439	-0.837	0.028	-0.116	-0.513	-0.001
82	A	87	LEU	0	0.002	-0.001	5.272	0.542	0.542	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.834	-0.918	5.554	-0.534	-0.534	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.003	5.120	-0.752	-0.626	-0.001	-0.005	-0.120	0.000
85	A	90	PHE	0	-0.014	-0.004	7.199	0.186	0.186	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.011	-0.029	9.969	0.162	0.162	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.004	-0.004	12.807	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.061	-0.003	15.777	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.926	0.927	17.783	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.005	-0.001	20.540	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.070	0.036	19.734	0.036	0.036	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.909	-0.980	20.963	0.238	0.238	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.895	-0.903	20.524	0.182	0.182	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.083	-0.027	13.165	0.036	0.036	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.013	-0.027	16.741	0.058	0.058	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.959	-0.974	12.228	0.988	0.988	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.024	0.004	7.647	-0.180	-0.180	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.002	6.574	0.588	0.588	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.024	0.012	2.356	-1.605	-0.571	1.959	-0.841	-2.152	0.006
100	A	105	VAL	0	0.006	0.004	2.590	-4.709	-2.350	1.625	-1.377	-2.607	-0.020
101	A	106	THR	0	0.006	-0.014	2.222	-3.590	-1.546	6.116	-1.795	-6.366	0.007
102	A	107	HIS	0	0.091	0.036	4.269	-0.986	-0.244	0.005	-0.091	-0.655	0.000
103	A	108	LEU	0	-0.063	-0.034	2.393	-8.670	-4.225	2.270	-2.608	-4.107	-0.011
104	A	109	MET	0	0.005	0.000	1.981	-7.009	-11.409	16.422	-4.429	-7.594	0.037
105	A	110	GLY	0	0.039	0.026	1.782	-17.389	-22.459	16.033	-5.208	-5.756	-0.073
106	A	111	ALA	0	-0.005	0.000	2.583	-4.802	-0.921	1.867	-2.232	-3.516	-0.004
107	A	112	ASP	-1	-0.830	-0.918	2.372	-7.290	-5.242	2.075	-0.765	-3.358	-0.012
108	A	113	LEU	0	0.039	0.007	3.416	1.041	1.029	0.022	0.145	-0.154	0.000
109	A	114	ASN	0	-0.023	-0.010	5.886	0.369	0.369	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.035	-0.018	3.914	0.894	1.137	0.003	-0.055	-0.190	0.000
111	A	116	ILE	0	0.026	0.018	7.111	0.038	0.038	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.043	0.027	9.384	0.064	0.064	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.889	0.962	10.758	0.472	0.472	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.083	-0.050	12.334	0.020	0.020	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.045	-0.013	14.793	0.046	0.046	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.940	0.966	16.120	0.118	0.118	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.003	0.017	13.166	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.025	-0.022	17.671	0.044	0.044	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.746	-0.875	19.670	-0.232	-0.232	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.851	-0.928	21.399	-0.352	-0.352	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.039	0.023	15.571	0.025	0.025	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.028	-0.012	16.651	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.016	-0.008	17.985	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.064	0.043	14.764	0.020	0.020	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.004	11.341	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.020	-0.028	14.758	0.019	0.019	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.023	-0.021	17.069	0.018	0.018	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.031	0.012	13.226	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.011	12.705	0.024	0.024	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.018	15.061	0.084	0.084	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.817	0.914	17.204	0.598	0.598	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.004	14.123	0.011	0.011	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.027	-0.031	14.299	0.076	0.076	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.860	0.923	16.170	0.240	0.240	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.039	0.033	12.492	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.016	0.005	10.982	0.046	0.046	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.098	-0.073	14.768	0.010	0.010	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.068	-0.017	18.044	0.011	0.011	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.013	0.009	15.671	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.955	-0.982	17.568	0.199	0.199	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.053	-0.010	12.122	0.099	0.099	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.048	-0.035	15.464	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.017	-0.033	9.050	-0.055	-0.055	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.899	0.935	12.614	-0.623	-0.623	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.815	-0.913	10.780	1.836	1.836	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.064	0.057	11.060	0.183	0.183	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.897	0.945	8.723	-1.812	-1.812	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.078	0.039	8.747	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.012	5.393	-0.329	-0.329	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.102	-0.029	4.645	0.028	0.220	-0.001	-0.011	-0.180	0.000
151	A	156	LEU	0	-0.034	-0.012	6.435	0.099	0.099	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.034	0.018	3.452	-1.011	-0.426	0.026	-0.099	-0.512	0.000
153	A	158	VAL	0	-0.023	-0.002	4.627	0.564	0.705	-0.001	-0.008	-0.132	0.000
154	A	159	ASN	0	-0.060	-0.030	5.678	-0.752	-0.752	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.912	-0.980	8.035	-2.302	-2.302	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.916	-0.936	10.826	-0.969	-0.969	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.116	-0.090	10.789	0.190	0.190	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.822	-0.884	11.320	-1.136	-1.136	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.042	-0.023	9.082	-0.290	-0.290	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.872	0.931	6.492	1.829	1.829	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	-0.007	8.025	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.012	-0.010	3.267	-2.483	-0.412	0.196	-0.392	-1.875	0.001
163	A	168	ASP	-1	-0.897	-0.935	4.432	11.990	12.407	0.000	-0.030	-0.387	0.000
164	A	169	PHE	0	-0.015	-0.007	6.171	-0.243	-0.243	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.033	0.015	8.633	0.047	0.047	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.013	-0.009	6.378	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.031	-0.020	11.024	-0.232	-0.232	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.673	0.763	12.544	-0.907	-0.907	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.019	0.011	10.314	-0.126	-0.126	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.042	-0.023	14.392	-0.246	-0.246	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.872	-0.949	17.388	0.798	0.798	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.970	-0.973	18.836	0.827	0.827	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.793	-0.890	13.683	1.923	1.923	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.044	0.015	15.950	0.026	0.026	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.018	-0.007	18.255	-0.135	-0.135	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.021	0.018	20.167	0.013	0.013	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.015	-0.005	19.469	0.006	0.006	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.019	0.020	16.019	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.079	0.021	12.743	0.004	0.004	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.026	-0.050	11.882	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.846	0.925	13.960	-0.462	-0.462	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.025	0.006	15.186	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.060	-0.075	13.525	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.858	0.946	15.645	-0.954	-0.954	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.056	0.032	18.648	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.022	0.011	21.897	0.048	0.048	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.760	-0.889	24.608	0.349	0.349	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.004	0.012	18.841	0.016	0.016	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.081	-0.021	21.852	0.048	0.048	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.010	-0.016	22.732	0.011	0.011	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.047	-0.017	23.917	0.004	0.004	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	-0.014	26.404	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.023	27.712	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.001	0.011	23.595	0.056	0.056	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.022	0.024	19.167	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.080	0.031	22.574	0.031	0.031	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.092	0.024	19.239	0.025	0.025	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.014	0.014	19.984	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.074	-0.033	18.545	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.704	-0.847	16.160	0.574	0.574	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.017	-0.005	18.146	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	-0.001	20.228	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.012	15.555	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.011	16.618	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.033	0.021	17.696	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.072	-0.039	17.576	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.011	12.527	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.023	15.448	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.005	-0.006	17.783	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.838	-0.876	13.547	0.031	0.031	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.011	-0.002	12.238	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	0.009	16.037	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.086	-0.056	19.438	0.005	0.005	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.012	0.010	16.502	0.003	0.003	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.869	0.927	17.128	0.045	0.045	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.024	16.086	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.023	0.022	17.968	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.016	-0.013	20.134	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.013	0.022	19.713	0.049	0.049	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.002	-0.011	20.855	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.047	-0.046	22.100	0.039	0.039	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.857	-0.930	23.920	0.366	0.366	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.017	22.242	-0.062	-0.062	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.023	-0.002	25.323	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.851	-0.924	26.527	0.223	0.223	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.064	0.007	20.330	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.006	0.006	25.565	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.947	0.970	27.841	-0.243	-0.243	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.022	-0.002	24.578	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.008	0.002	23.631	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.029	-0.024	27.409	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.954	0.989	30.530	-0.109	-0.109	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.003	0.002	26.070	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.000	-0.012	27.960	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.004	0.016	30.954	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.005	-0.008	33.330	0.012	0.012	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.015	0.006	33.625	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.041	0.028	35.555	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.018	-0.014	38.230	0.010	0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.926	-0.958	38.224	0.112	0.112	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.061	0.034	31.441	0.004	0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.034	0.011	35.204	0.015	0.015	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.948	37.171	-0.115	-0.115	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.762	0.846	33.281	-0.153	-0.153	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.053	0.001	32.234	0.019	0.019	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.026	0.006	31.968	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.006	0.006	31.821	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.908	-0.970	33.915	0.206	0.206	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.003	0.004	34.226	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.029	0.010	31.839	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.922	0.979	33.826	-0.221	-0.221	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.002	-0.001	36.387	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.047	0.030	32.165	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.010	0.020	32.049	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.053	-0.039	35.866	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.093	-0.050	38.020	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.047	-0.017	33.896	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	-0.010	38.545	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.007	-0.006	38.835	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.000	0.001	34.542	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.011	0.008	37.298	0.005	0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.852	0.913	31.741	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.004	31.867	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.003	-0.005	33.218	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.097	0.032	26.839	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.044	0.030	29.473	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.037	-0.023	31.734	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.069	-0.014	26.584	0.003	0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.022	-0.019	22.960	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.022	0.011	27.191	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.045	-0.025	27.759	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.022	0.002	25.506	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	0.002	26.256	0.030	0.030	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.009	27.915	0.008	0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.018	0.010	28.476	0.014	0.014	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.054	0.028	23.927	0.005	0.005	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.050	-0.030	25.664	0.018	0.018	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.816	-0.899	27.828	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.017	0.012	23.030	0.019	0.019	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.027	-0.011	21.543	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.906	-0.946	25.277	0.036	0.036	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.870	0.946	28.134	0.032	0.032	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.010	21.370	0.015	0.015	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.050	-0.011	22.122	0.036	0.036	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.001	0.012	25.976	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.009	0.000	27.759	0.024	0.024	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.922	28.951	0.185	0.185	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.031	0.012	26.212	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.801	-0.878	27.837	0.167	0.167	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.777	0.866	30.280	-0.120	-0.120	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.695	0.851	23.893	-0.253	-0.253	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.018	25.384	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.056	0.005	24.263	0.011	0.011	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.059	0.018	20.285	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.009	22.321	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	-0.001	24.550	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.013	23.759	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.024	-0.006	21.152	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.034	24.908	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.062	26.863	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.005	27.758	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.081	21.563	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.013	0.005	20.720	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	-0.002	25.005	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.077	-0.035	24.308	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.024	-0.021	20.766	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.105	-0.057	23.878	0.007	0.007	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.811	-0.913	25.548	-0.290	-0.290	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.032	26.054	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.988	-0.983	26.888	-0.202	-0.202	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.932	22.482	-0.477	-0.477	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.882	21.424	-0.294	-0.294	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.025	18.386	0.054	0.054	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.025	19.377	0.009	0.009	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.015	15.985	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.904	-0.943	17.189	-0.209	-0.209	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.023	-0.029	17.783	0.026	0.026	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.017	13.019	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.864	-0.902	17.335	0.230	0.230	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.073	0.020	16.676	0.060	0.060	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.039	-0.037	18.313	0.058	0.058	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.031	-0.018	14.263	0.004	0.004	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.698	-0.810	15.732	0.919	0.919	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.030	0.014	19.624	0.041	0.041	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.914	0.972	20.857	-0.345	-0.345	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.919	-0.955	22.727	0.527	0.527	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.025	-0.022	21.189	-0.043	-0.043	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	-0.002	23.997	0.049	0.049	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.009	-0.019	20.579	0.021	0.021	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.941	20.811	0.454	0.454	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.878	-0.934	21.910	0.324	0.324	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.008	17.589	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.878	0.957	17.075	-0.439	-0.439	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	0.004	17.415	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.016	0.004	17.442	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.029	-0.029	12.141	0.009	0.009	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.012	-0.003	13.716	-0.070	-0.070	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.855	-0.927	15.637	0.086	0.086	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.903	-0.926	12.326	-0.063	-0.063	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.037	-0.007	10.432	-0.115	-0.115	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.012	12.309	-0.110	-0.110	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.048	-0.036	15.273	-0.061	-0.061	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.051	-0.013	8.896	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.026	-0.012	12.788	0.028	0.028	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.071	-0.037	11.330	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.944	10.275	-0.795	-0.795	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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