FMO DATABASE

FMODB ID: P7LKX

Calculation Name: 3ZSH-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(6-chloro-5-{[(2r,5s)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1h-indol-3-yl)-n,n-dimethyl-2-oxoacetamide

ligand 3-letter code: 469

PDB ID: 3ZSH

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

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
LigandResidueName	469
LigandFragmentNumber	347
LigandCharge	469=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5763160.328594
FMO2-HF: Nuclear repulsion	5622162.879063
FMO2-HF: Total energy	-140997.449531
FMO2-MP2: Total energy	-141407.685342

3D Structure

Snapshot

Ligand structure

469

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.
-256.665	-239.003	104.909	-34.806	-87.766	0.076

Interactive mode: IFIE and PIEDA for fragment #347(A:400:469)

Summations of interaction energy for fragment #347(A:400:469)

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.
-256.665	-239.003	104.909	-34.806	-87.766	-0.076

Interaction energy analysis for fragmet #347(A:400:469)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / q_NPA : 0.995

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	0.855	0.912	15.276	13.363	13.363	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.049	18.269	0.094	0.094	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.025	0.015	13.153	-0.506	-0.506	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.043	-0.034	13.717	0.786	0.786	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.965	0.978	15.799	11.206	11.206	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.061	0.025	14.615	0.026	0.026	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.953	-0.973	15.774	-14.751	-14.751	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.005	-0.005	11.602	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.011	0.014	13.114	-1.358	-1.358	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.979	0.966	13.788	18.843	18.843	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.050	-0.048	15.427	-0.918	-0.918	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.005	0.022	16.378	0.306	0.306	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.020	0.000	6.544	-0.519	-0.519	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.929	-0.974	12.783	-12.996	-12.996	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.000	0.001	9.604	-0.763	-0.763	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.008	10.986	1.203	1.203	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.845	-0.951	13.282	-14.139	-14.139	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.779	0.906	11.967	18.590	18.590	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.037	-0.032	9.000	-0.549	-0.549	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.000	0.010	11.899	0.593	0.593	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.031	-0.028	11.422	-1.170	-1.170	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.020	0.018	9.235	-0.958	-0.958	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.009	6.348	1.371	1.371	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.008	0.003	7.342	-2.004	-2.004	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.029	0.014	3.182	-0.861	1.959	0.253	-0.967	-2.107	0.007
26	A	31	GLY	0	-0.026	-0.030	3.226	-7.197	-6.013	0.023	-0.461	-0.746	0.004
27	A	32	SER	0	-0.023	-0.020	5.125	-0.035	0.136	-0.001	-0.004	-0.166	0.000
28	A	33	GLY	0	0.015	0.013	7.671	1.103	1.103	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.059	0.044	5.276	-0.120	-0.120	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.076	0.032	2.012	-6.262	-26.610	48.383	-8.778	-19.257	-0.046
31	A	36	GLY	0	-0.028	-0.009	3.959	-1.810	-1.377	0.000	-0.135	-0.299	0.001
32	A	37	SER	0	-0.051	-0.036	6.607	0.578	0.578	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.008	0.000	2.017	-4.951	-3.099	2.904	-1.015	-3.741	-0.010
34	A	39	CYS	0	-0.046	-0.004	5.067	4.102	4.271	-0.001	-0.013	-0.156	0.000
35	A	40	ALA	0	0.011	0.019	4.668	-4.310	-4.066	-0.001	-0.016	-0.227	0.000
36	A	41	ALA	0	-0.016	-0.022	6.780	2.075	2.075	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.006	0.013	9.273	-0.498	-0.498	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.727	-0.844	10.243	-18.652	-18.652	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.053	12.103	0.856	0.856	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.885	0.953	14.493	14.365	14.365	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.010	-0.014	12.314	0.547	0.547	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.004	0.023	15.344	0.408	0.408	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.018	0.022	9.968	-0.234	-0.234	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.972	0.988	3.819	20.661	20.877	0.000	-0.018	-0.197	0.000
45	A	50	VAL	0	0.009	0.004	6.055	-0.776	-0.776	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.024	-0.021	2.019	-0.355	-1.941	6.579	-2.040	-2.953	-0.002
47	A	52	VAL	0	0.006	0.001	2.747	-6.219	-3.800	0.619	-1.122	-1.915	-0.012
48	A	53	LYS	1	0.911	0.960	2.744	40.517	43.105	2.180	-1.146	-3.622	0.006
49	A	54	LYS	1	0.941	1.001	4.072	22.183	22.379	0.007	-0.032	-0.171	0.000
50	A	55	LEU	0	0.002	-0.001	6.498	-0.261	-0.261	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.004	-0.007	9.288	2.079	2.079	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.860	0.923	12.339	15.775	15.775	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.070	0.052	12.187	0.513	0.513	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.087	0.013	13.897	0.254	0.254	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.006	0.012	17.627	0.521	0.521	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.012	-0.018	19.472	0.580	0.580	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.097	0.049	19.627	-0.567	-0.567	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.023	0.012	17.767	-0.486	-0.486	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.057	-0.023	15.195	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.057	0.037	14.778	-1.017	-1.017	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.818	0.916	15.404	12.979	12.979	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.904	0.937	12.453	17.457	17.457	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.002	0.006	10.424	-1.704	-1.704	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.013	0.016	10.540	-0.901	-0.901	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.793	0.865	11.020	17.664	17.664	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.913	-0.960	5.131	-34.494	-34.380	-0.001	-0.002	-0.111	0.000
67	A	72	LEU	0	-0.003	-0.002	7.070	-1.465	-1.465	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.920	0.959	8.416	15.402	15.402	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.006	0.013	7.770	0.291	0.291	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.009	-0.018	2.711	-1.746	-0.535	0.336	-0.447	-1.099	0.000
71	A	76	LYS	1	0.788	0.885	6.533	16.863	16.863	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.048	-0.026	9.304	0.608	0.608	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.075	-0.024	8.105	1.176	1.176	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.921	0.963	9.404	15.250	15.250	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.101	0.044	11.306	0.252	0.252	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.848	-0.920	10.438	-18.098	-18.098	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.007	0.000	9.870	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.006	-0.004	8.366	-0.777	-0.777	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.075	-0.030	2.255	-2.706	-1.329	1.866	-0.598	-2.645	-0.004
80	A	85	GLY	0	0.096	0.054	5.451	1.598	1.598	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.086	-0.037	2.781	-4.929	-4.002	0.237	-0.349	-0.815	0.003
82	A	87	LEU	0	-0.001	0.005	5.510	1.977	1.977	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.916	6.042	-17.682	-17.682	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	0.004	5.683	-2.605	-2.605	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.022	-0.007	7.563	1.763	1.763	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.010	-0.034	10.262	-0.679	-0.679	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.005	13.012	0.385	0.385	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.011	15.713	0.730	0.730	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.939	0.965	17.934	11.094	11.094	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.023	-0.011	20.517	0.470	0.470	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.093	0.039	19.761	-0.463	-0.463	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.921	-0.974	21.100	-10.526	-10.526	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.927	-0.955	20.443	-11.563	-11.563	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.083	-0.040	13.132	-0.574	-0.574	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.036	-0.030	17.165	0.328	0.328	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.941	-0.958	12.621	-16.898	-16.898	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.024	0.003	8.015	0.560	0.560	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.013	0.006	6.705	-1.502	-1.502	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.023	0.015	2.536	0.326	1.582	1.783	-1.028	-2.011	0.009
100	A	105	VAL	0	0.011	0.008	2.670	-10.371	-7.870	0.752	-1.305	-1.948	-0.014
101	A	106	THR	0	0.013	-0.004	2.122	-2.134	0.639	5.610	-1.969	-6.414	-0.001
102	A	107	HIS	0	0.104	0.040	4.543	-2.328	-1.879	0.001	-0.039	-0.411	0.000
103	A	108	LEU	0	-0.090	-0.048	2.348	-17.376	-11.558	2.521	-2.667	-5.671	-0.001
104	A	109	MET	0	-0.027	-0.009	1.951	1.893	-2.103	11.118	-2.574	-4.548	0.026
105	A	110	GLY	0	-0.002	-0.009	1.963	-7.048	-8.279	7.688	-1.662	-4.795	0.026
106	A	111	ALA	0	-0.008	0.000	2.664	-13.805	-8.121	2.621	-2.072	-6.233	-0.019
107	A	112	ASP	-1	-0.856	-0.936	2.358	-59.352	-53.298	2.645	-2.365	-6.334	-0.032
108	A	113	LEU	0	0.075	0.033	3.837	3.517	3.770	0.016	-0.020	-0.249	0.000
109	A	114	ASN	0	0.010	0.007	5.447	4.603	4.603	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.081	-0.045	2.636	-4.406	-3.300	1.226	-0.854	-1.478	-0.011
111	A	116	ILE	0	0.072	0.024	6.003	2.128	2.128	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.034	0.002	9.029	1.813	1.813	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.908	0.954	8.715	22.260	22.260	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.045	-0.029	11.290	0.710	0.710	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.027	0.001	13.877	1.562	1.562	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.944	0.974	15.827	11.192	11.192	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.020	13.561	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.007	-0.012	17.686	0.408	0.408	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.745	-0.869	20.150	-12.160	-12.160	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.850	-0.918	21.945	-11.730	-11.730	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.009	-0.010	13.860	0.088	0.088	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.016	17.361	-0.794	-0.794	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.012	0.014	18.050	-0.461	-0.461	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.059	0.036	14.939	-0.232	-0.232	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.002	-0.008	11.701	-0.773	-0.773	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.029	14.219	-0.817	-0.817	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.035	16.474	-0.387	-0.387	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.030	0.007	12.597	-0.701	-0.701	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.040	-0.011	11.633	-0.578	-0.578	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.008	-0.012	13.603	-0.191	-0.191	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.851	0.944	15.056	15.886	15.886	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.023	0.003	12.588	0.168	0.168	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.044	-0.040	13.572	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.888	0.955	15.531	13.207	13.207	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.029	0.038	12.466	0.482	0.482	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.010	0.015	11.356	0.371	0.371	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.102	-0.082	14.937	0.937	0.937	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.053	-0.027	18.002	0.786	0.786	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.008	15.597	0.518	0.518	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.952	-0.975	17.640	-12.984	-12.984	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.049	-0.011	12.432	-0.303	-0.303	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.036	-0.032	16.342	0.217	0.217	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.030	-0.037	9.445	1.682	1.682	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.863	0.919	13.868	15.886	15.886	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.874	-0.950	12.324	-22.129	-22.129	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.040	0.030	10.919	-2.159	-2.159	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.867	0.929	9.670	28.024	28.024	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.042	0.016	8.455	-1.891	-1.891	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.021	0.011	5.229	0.036	0.036	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.048	-0.018	4.841	-8.746	-8.378	0.000	-0.019	-0.349	0.000
151	A	156	LEU	0	-0.028	-0.005	5.925	1.324	1.324	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.016	0.010	2.735	-2.503	-1.966	2.348	-0.663	-2.222	0.000
153	A	158	VAL	0	-0.019	-0.003	4.060	3.028	3.034	0.026	0.306	-0.339	0.000
154	A	159	ASN	0	-0.043	-0.031	5.950	-0.743	-0.743	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.933	-0.993	7.512	-20.114	-20.114	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.941	-0.945	10.243	-15.991	-15.991	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.093	-0.064	10.987	0.230	0.230	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.820	-0.861	10.160	-18.269	-18.269	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.020	-0.015	8.260	-1.671	-1.671	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.839	0.900	5.037	26.447	26.447	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.006	0.000	5.715	-3.382	-3.382	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.011	-0.006	2.260	-6.137	-4.269	3.172	-0.724	-4.316	-0.006
163	A	168	ASP	-1	-0.828	-0.920	4.761	-40.172	-39.943	-0.001	-0.008	-0.221	0.000
164	A	169	PHE	0	0.007	0.022	6.767	3.516	3.516	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.009	-0.005	10.102	-0.957	-0.957	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.085	-0.065	9.606	1.947	1.947	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.052	0.027	5.493	1.598	1.598	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.939	1.000	7.431	20.399	20.399	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.075	-0.041	9.628	0.835	0.835	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.040	0.024	6.517	1.294	1.294	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.872	-0.948	5.955	-43.597	-43.597	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-1.030	-1.016	8.587	-18.606	-18.606	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.921	-0.967	11.257	-20.927	-20.927	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.056	-0.006	5.386	1.319	1.319	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.061	-0.035	7.702	0.341	0.341	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.021	0.016	9.397	1.234	1.234	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.069	-0.030	9.199	1.138	1.138	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.041	-0.023	13.208	-0.523	-0.523	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.096	0.029	11.435	-0.554	-0.554	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.051	-0.010	12.470	0.481	0.481	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.880	0.941	14.227	14.808	14.808	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.040	-0.029	14.504	0.264	0.264	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.001	-0.029	12.982	0.135	0.135	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.902	0.967	15.012	18.612	18.612	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.043	0.030	19.016	0.611	0.611	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.017	0.005	22.052	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.729	-0.859	24.687	-12.332	-12.332	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.002	-0.006	19.735	0.161	0.161	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.084	-0.025	22.147	-0.212	-0.212	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.058	-0.029	24.186	0.296	0.296	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.049	-0.014	25.116	-0.123	-0.123	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.023	-0.004	26.383	0.375	0.375	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.017	-0.020	25.025	0.078	0.078	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.017	-0.020	26.318	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.023	0.002	22.284	0.081	0.081	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.062	0.025	24.101	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.048	-0.002	19.990	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.024	-0.025	20.719	-0.712	-0.712	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.059	-0.026	19.281	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.693	-0.832	16.823	-18.351	-18.351	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	0.003	17.634	-0.524	-0.524	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.005	20.139	0.402	0.402	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.019	-0.019	15.449	0.066	0.066	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.009	15.674	-0.473	-0.473	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.020	16.991	0.081	0.081	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.079	-0.042	17.680	0.413	0.413	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.005	0.007	12.647	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.021	15.697	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.005	18.169	0.365	0.365	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.852	-0.902	13.873	-18.026	-18.026	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.014	-0.004	12.466	0.176	0.176	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.033	0.022	16.184	0.501	0.501	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.113	-0.065	19.664	0.577	0.577	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.011	0.014	16.778	0.464	0.464	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.887	0.943	17.438	11.968	11.968	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.016	0.012	15.451	0.144	0.144	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.008	0.011	17.705	0.667	0.667	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.002	-0.016	19.913	0.729	0.729	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.035	0.027	19.010	-0.388	-0.388	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.008	0.005	20.129	0.483	0.483	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.026	-0.010	20.665	-0.642	-0.642	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.917	-0.962	22.361	-11.601	-11.601	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.038	-0.003	21.983	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.018	0.008	24.681	0.042	0.042	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.862	-0.920	25.147	-11.113	-11.113	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.069	0.026	20.474	-0.090	-0.090	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.004	0.005	24.463	0.084	0.084	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.930	0.966	27.494	9.891	9.891	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.042	-0.022	23.689	0.348	0.348	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.029	0.020	23.417	0.131	0.131	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.015	26.945	0.243	0.243	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.915	0.960	29.942	9.855	9.855	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.011	0.027	25.661	0.225	0.225	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.002	-0.016	27.816	0.239	0.239	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.003	0.013	30.754	0.200	0.200	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.009	0.000	33.071	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.004	-0.012	34.011	0.080	0.080	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.041	35.990	0.233	0.233	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.034	-0.002	38.754	-0.079	-0.079	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.965	-0.986	37.603	-8.328	-8.328	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.021	0.016	32.511	-0.047	-0.047	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.021	-0.001	36.574	-0.084	-0.084	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.909	0.955	38.843	7.568	7.568	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.765	0.856	34.084	9.368	9.368	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.015	0.018	35.177	-0.238	-0.238	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.020	0.017	35.890	0.224	0.224	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.027	0.022	35.893	0.283	0.283	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.874	-0.964	37.796	-7.263	-7.263	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.004	0.010	37.504	0.014	0.014	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.021	0.007	35.086	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.915	0.934	36.898	7.791	7.791	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.009	-0.012	39.559	0.005	0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.013	0.004	35.204	0.136	0.136	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.013	0.000	35.137	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.020	-0.023	38.224	0.017	0.017	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.101	-0.025	40.754	0.159	0.159	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.022	0.000	35.813	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.020	-0.015	39.579	0.156	0.156	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.012	0.006	38.873	-0.151	-0.151	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.022	-0.017	34.102	0.027	0.027	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.017	0.009	37.420	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.966	0.978	32.275	9.088	9.088	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.006	31.283	0.167	0.167	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.029	0.008	32.887	-0.311	-0.311	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.056	0.013	26.793	0.010	0.010	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.054	0.035	29.646	-0.202	-0.202	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.086	-0.049	31.894	0.102	0.102	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.006	0.001	26.677	0.007	0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.010	22.995	-0.272	-0.272	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.023	0.013	27.294	0.033	0.033	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.061	-0.027	28.232	-0.197	-0.197	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.026	-0.004	25.839	-0.071	-0.071	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.058	0.026	26.591	0.650	0.650	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	-0.003	28.194	-0.212	-0.212	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.024	0.010	28.620	0.040	0.040	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.040	0.025	24.346	-0.223	-0.223	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.025	-0.016	25.697	-0.254	-0.254	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.789	-0.863	28.076	-9.783	-9.783	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.004	0.002	22.314	-0.028	-0.028	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.006	-0.011	21.838	-0.236	-0.236	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.991	-0.998	25.276	-9.519	-9.519	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.831	0.896	27.426	9.887	9.887	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.014	0.006	20.679	-0.184	-0.184	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.006	22.065	-0.221	-0.221	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.018	0.016	25.603	0.462	0.462	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	0.001	27.681	-0.306	-0.306	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.784	-0.882	28.911	-9.875	-9.875	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.042	0.037	26.546	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.793	-0.870	27.988	-10.220	-10.220	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.835	0.908	30.566	9.101	9.101	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.690	0.839	24.005	12.298	12.298	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.014	24.279	0.101	0.101	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.056	0.005	23.989	-0.534	-0.534	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.087	0.035	19.450	0.143	0.143	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.006	21.422	0.066	0.066	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.011	23.655	0.113	0.113	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.012	22.154	0.261	0.261	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.024	-0.014	19.112	0.097	0.097	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.040	23.086	0.165	0.165	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.106	-0.051	25.905	0.331	0.331	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.021	-0.003	26.927	-0.152	-0.152	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.102	-0.078	21.464	-0.110	-0.110	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.005	-0.002	20.040	-0.306	-0.306	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.003	0.002	24.521	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.119	-0.077	24.162	0.254	0.254	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.013	-0.018	20.819	-0.216	-0.216	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.112	-0.062	22.407	0.194	0.194	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.792	-0.899	23.378	-10.683	-10.683	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.041	23.842	-0.351	-0.351	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.983	-0.984	25.709	-10.097	-10.097	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.913	-0.952	20.266	-13.674	-13.674	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.791	-0.860	19.685	-13.320	-13.320	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.000	0.005	17.530	0.272	0.272	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.044	-0.041	18.744	-0.527	-0.527	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.005	-0.011	16.045	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.899	-0.934	17.579	-12.585	-12.585	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.016	17.973	-0.571	-0.571	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.009	12.615	-0.405	-0.405	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.838	-0.884	17.569	-12.092	-12.092	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.032	0.001	15.731	-1.049	-1.049	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.029	-0.038	18.256	0.118	0.118	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.011	-0.019	14.128	0.438	0.438	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.709	-0.840	15.634	-16.131	-16.131	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.097	-0.028	19.563	0.277	0.277	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.931	0.976	21.116	12.137	12.137	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.893	-0.939	22.562	-11.619	-11.619	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.021	21.530	0.354	0.354	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.012	24.138	-0.201	-0.201	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.027	-0.015	20.609	-0.370	-0.370	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.874	-0.948	20.853	-11.553	-11.553	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.864	-0.919	22.027	-10.522	-10.522	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.013	-0.013	17.689	-0.520	-0.520	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.896	0.978	17.104	11.854	11.854	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.041	0.015	17.298	-0.255	-0.255	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.011	0.008	17.812	-0.180	-0.180	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.031	-0.030	12.131	-0.780	-0.780	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.004	13.815	-0.528	-0.528	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.868	-0.936	15.747	-12.236	-12.236	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.928	-0.964	12.351	-15.446	-15.446	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.025	-0.014	10.862	-0.625	-0.625	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.021	12.591	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.031	-0.017	15.531	0.041	0.041	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.009	8.814	-0.079	-0.079	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.010	12.831	0.667	0.667	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.040	11.405	-0.566	-0.566	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.923	-0.947	10.378	-15.410	-15.410	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:400:469)