FMO DATABASE

FMODB ID: PK43X

Calculation Name: 4KIQ-B-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1h-indole-1-carboxylate

ligand 3-letter code: 1RA

PDB ID: 4KIQ

Chain ID: B

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5807891.104979
FMO2-HF: Nuclear repulsion	5667587.685468
FMO2-HF: Total energy	-140303.419511
FMO2-MP2: Total energy	-140712.953077

3D Structure

Snapshot

Ligand structure

1RA

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.
-110.236	-70.615	78.363	-33.289	-84.687	0.076

Interactive mode: IFIE and PIEDA for fragment #347(B:401:1RA)

Summations of interaction energy for fragment #347(B:401:1RA)

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.
-110.236	-70.615	78.363	-33.289	-84.687	-0.076

Interaction energy analysis for fragmet #347(B:401:1RA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.034

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	B	6	PRO	1	0.861	0.908	15.670	0.598	0.598	0.000	0.000	0.000	0.000
2	B	7	THR	0	0.093	0.064	18.704	-0.001	-0.001	0.000	0.000	0.000	0.000
3	B	8	PHE	0	0.033	0.024	13.124	-0.036	-0.036	0.000	0.000	0.000	0.000
4	B	9	TYR	0	-0.054	-0.029	14.322	0.087	0.087	0.000	0.000	0.000	0.000
5	B	10	ARG	1	0.943	0.984	15.928	0.169	0.169	0.000	0.000	0.000	0.000
6	B	11	GLN	0	0.042	0.009	14.740	-0.035	-0.035	0.000	0.000	0.000	0.000
7	B	12	GLU	-1	-0.957	-0.972	16.110	0.087	0.087	0.000	0.000	0.000	0.000
8	B	13	LEU	0	0.016	0.002	11.313	0.027	0.027	0.000	0.000	0.000	0.000
9	B	14	ASN	0	-0.014	-0.015	9.771	0.047	0.047	0.000	0.000	0.000	0.000
10	B	15	LYS	1	0.960	0.986	13.006	-0.135	-0.135	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.029	-0.009	12.205	-0.032	-0.032	0.000	0.000	0.000	0.000
12	B	17	ILE	0	0.036	0.011	14.474	0.006	0.006	0.000	0.000	0.000	0.000
13	B	18	TRP	0	0.013	0.009	6.644	-0.079	-0.079	0.000	0.000	0.000	0.000
14	B	19	GLU	-1	-0.925	-0.984	12.763	-0.318	-0.318	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.013	0.009	9.660	-0.105	-0.105	0.000	0.000	0.000	0.000
16	B	21	PRO	0	-0.031	-0.011	11.335	0.096	0.096	0.000	0.000	0.000	0.000
17	B	22	GLU	-1	-0.876	-0.959	13.865	-0.397	-0.397	0.000	0.000	0.000	0.000
18	B	23	ARG	1	0.828	0.909	12.205	1.256	1.256	0.000	0.000	0.000	0.000
19	B	24	TYR	0	-0.054	-0.035	9.366	-0.065	-0.065	0.000	0.000	0.000	0.000
20	B	25	GLN	0	0.001	-0.004	12.320	0.170	0.170	0.000	0.000	0.000	0.000
21	B	26	ASN	0	-0.031	-0.031	13.055	-0.067	-0.067	0.000	0.000	0.000	0.000
22	B	27	LEU	0	0.022	0.028	9.808	0.053	0.053	0.000	0.000	0.000	0.000
23	B	28	SER	0	-0.027	-0.014	10.116	0.068	0.068	0.000	0.000	0.000	0.000
24	B	29	PRO	0	0.001	-0.010	7.293	0.232	0.232	0.000	0.000	0.000	0.000
25	B	30	VAL	0	0.014	0.003	2.780	-2.282	-0.113	0.307	-0.662	-1.814	0.003
26	B	31	GLY	0	0.016	0.020	2.758	-1.867	0.043	0.717	-1.016	-1.610	-0.012
27	B	32	SER	0	-0.033	-0.025	3.214	0.113	0.856	0.289	-0.135	-0.896	-0.002
28	B	33	GLY	0	0.036	0.016	2.215	-3.388	-3.278	4.364	-1.922	-2.552	-0.009
29	B	34	ALA	0	0.024	0.024	3.064	3.077	1.511	0.157	1.989	-0.579	0.000
30	B	35	TYR	0	0.012	0.007	5.628	-0.580	-0.580	0.000	0.000	0.000	0.000
31	B	36	GLY	0	0.059	0.020	7.207	-0.731	-0.731	0.000	0.000	0.000	0.000
32	B	37	SER	0	-0.055	-0.018	5.141	1.021	1.021	0.000	0.000	0.000	0.000
33	B	38	VAL	0	0.043	0.023	2.276	-5.339	-1.712	2.525	-1.570	-4.581	0.015
34	B	39	CYS	0	-0.063	-0.014	4.228	-0.866	-0.617	-0.001	-0.018	-0.231	0.000
35	B	40	ALA	0	0.027	0.024	5.958	-0.187	-0.187	0.000	0.000	0.000	0.000
36	B	41	ALA	0	-0.007	-0.014	7.708	-0.080	-0.080	0.000	0.000	0.000	0.000
37	B	42	PHE	0	-0.013	-0.003	9.996	-0.216	-0.216	0.000	0.000	0.000	0.000
38	B	43	ASP	-1	-0.722	-0.836	10.267	-1.200	-1.200	0.000	0.000	0.000	0.000
39	B	44	THR	0	-0.039	-0.036	12.215	0.046	0.046	0.000	0.000	0.000	0.000
40	B	45	LYS	1	0.915	0.969	14.670	0.871	0.871	0.000	0.000	0.000	0.000
41	B	46	THR	0	-0.023	-0.034	12.176	0.038	0.038	0.000	0.000	0.000	0.000
42	B	47	GLY	0	-0.003	0.014	14.955	0.041	0.041	0.000	0.000	0.000	0.000
43	B	48	LEU	0	0.015	0.018	9.872	0.017	0.017	0.000	0.000	0.000	0.000
44	B	49	ARG	1	0.939	0.971	7.953	0.283	0.283	0.000	0.000	0.000	0.000
45	B	50	VAL	0	0.001	-0.012	5.945	-0.432	-0.432	0.000	0.000	0.000	0.000
46	B	51	ALA	0	-0.001	0.006	2.828	-0.695	1.675	1.218	-1.061	-2.526	0.009
47	B	52	VAL	0	-0.006	-0.006	2.928	-4.499	-2.951	0.414	-0.693	-1.270	-0.007
48	B	53	LYS	1	0.823	0.898	2.479	-5.828	-2.202	4.247	-2.084	-5.788	0.019
49	B	54	LYS	1	0.867	0.953	3.726	-1.149	-1.035	0.008	0.065	-0.186	0.000
50	B	55	LEU	0	0.005	0.000	5.134	0.697	0.697	0.000	0.000	0.000	0.000
51	B	56	SER	0	-0.026	-0.026	8.024	-0.020	-0.020	0.000	0.000	0.000	0.000
52	B	57	ARG	1	0.868	0.921	11.500	-0.093	-0.093	0.000	0.000	0.000	0.000
53	B	58	PRO	0	0.056	0.043	10.575	0.047	0.047	0.000	0.000	0.000	0.000
54	B	59	PHE	0	0.079	0.028	12.460	-0.024	-0.024	0.000	0.000	0.000	0.000
55	B	60	GLN	0	0.018	0.009	15.808	0.103	0.103	0.000	0.000	0.000	0.000
56	B	61	SER	0	0.028	0.013	16.241	0.045	0.045	0.000	0.000	0.000	0.000
57	B	62	ILE	0	0.060	0.035	16.416	-0.062	-0.062	0.000	0.000	0.000	0.000
58	B	63	ILE	0	0.013	0.020	13.092	-0.081	-0.081	0.000	0.000	0.000	0.000
59	B	64	HIS	0	-0.095	-0.051	12.115	0.001	0.001	0.000	0.000	0.000	0.000
60	B	65	ALA	0	0.022	0.028	11.616	-0.188	-0.188	0.000	0.000	0.000	0.000
61	B	66	LYS	1	0.852	0.938	11.282	0.285	0.285	0.000	0.000	0.000	0.000
62	B	67	ARG	1	0.889	0.941	8.128	-0.049	-0.049	0.000	0.000	0.000	0.000
63	B	68	THR	0	-0.035	-0.021	6.917	-0.507	-0.507	0.000	0.000	0.000	0.000
64	B	69	TYR	0	0.002	0.015	7.392	-0.444	-0.444	0.000	0.000	0.000	0.000
65	B	70	ARG	1	0.706	0.800	5.009	0.742	0.742	0.000	0.000	0.000	0.000
66	B	71	GLU	-1	-0.785	-0.875	1.796	-24.022	-27.687	17.071	-5.901	-7.504	-0.064
67	B	72	LEU	0	-0.012	-0.004	3.325	-1.548	-0.672	0.043	-0.425	-0.494	-0.004
68	B	73	ARG	1	0.880	0.934	5.923	1.206	1.206	0.000	0.000	0.000	0.000
69	B	74	LEU	0	0.007	0.010	2.645	-0.855	0.094	0.626	-0.292	-1.283	-0.001
70	B	75	LEU	0	-0.045	-0.023	2.084	-2.237	-0.195	4.366	-1.237	-5.172	0.002
71	B	76	LYS	1	0.786	0.879	4.651	1.546	1.622	0.000	-0.013	-0.063	0.000
72	B	77	HIS	0	-0.057	-0.017	7.587	0.123	0.123	0.000	0.000	0.000	0.000
73	B	78	MET	0	-0.043	-0.016	5.316	0.101	0.101	0.000	0.000	0.000	0.000
74	B	79	LYS	1	0.919	0.960	7.576	0.766	0.766	0.000	0.000	0.000	0.000
75	B	80	HIS	0	0.084	0.040	9.794	0.088	0.088	0.000	0.000	0.000	0.000
76	B	81	GLU	-1	-0.846	-0.922	10.282	-0.069	-0.069	0.000	0.000	0.000	0.000
77	B	82	ASN	0	-0.020	0.000	10.796	-0.156	-0.156	0.000	0.000	0.000	0.000
78	B	83	VAL	0	-0.027	-0.007	5.686	0.611	0.611	0.000	0.000	0.000	0.000
79	B	84	ILE	0	-0.081	-0.020	2.477	-4.841	-2.193	1.920	-1.189	-3.380	0.014
80	B	85	GLY	0	0.085	0.038	4.930	-0.181	0.027	-0.001	-0.006	-0.200	0.000
81	B	86	LEU	0	-0.070	-0.036	4.960	-0.934	-0.934	0.000	0.000	0.000	0.000
82	B	87	LEU	0	-0.020	-0.014	6.375	0.347	0.347	0.000	0.000	0.000	0.000
83	B	88	ASP	-1	-0.852	-0.929	7.131	-1.083	-1.083	0.000	0.000	0.000	0.000
84	B	89	VAL	0	0.001	0.011	6.703	-0.624	-0.624	0.000	0.000	0.000	0.000
85	B	90	PHE	0	-0.030	-0.002	7.957	0.352	0.352	0.000	0.000	0.000	0.000
86	B	91	THR	0	0.015	-0.023	10.126	-0.026	-0.026	0.000	0.000	0.000	0.000
87	B	92	PRO	0	-0.011	-0.001	12.934	0.021	0.021	0.000	0.000	0.000	0.000
88	B	93	ALA	0	-0.040	-0.002	15.664	0.062	0.062	0.000	0.000	0.000	0.000
89	B	94	ARG	1	0.938	0.962	17.890	0.321	0.321	0.000	0.000	0.000	0.000
90	B	95	SER	0	0.016	0.008	20.503	0.007	0.007	0.000	0.000	0.000	0.000
91	B	96	LEU	0	0.065	0.037	19.161	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	97	GLU	-1	-0.931	-0.985	20.384	-0.359	-0.359	0.000	0.000	0.000	0.000
93	B	98	GLU	-1	-0.941	-0.968	20.601	-0.336	-0.336	0.000	0.000	0.000	0.000
94	B	99	PHE	0	-0.083	-0.027	12.559	-0.007	-0.007	0.000	0.000	0.000	0.000
95	B	100	ASN	0	-0.021	-0.020	16.121	0.011	0.011	0.000	0.000	0.000	0.000
96	B	101	ASP	-1	-0.948	-0.968	12.248	-0.342	-0.342	0.000	0.000	0.000	0.000
97	B	102	VAL	0	0.030	0.008	7.115	-0.037	-0.037	0.000	0.000	0.000	0.000
98	B	103	TYR	0	0.012	0.012	6.434	0.317	0.317	0.000	0.000	0.000	0.000
99	B	104	LEU	0	0.019	0.012	2.200	-1.522	-0.407	1.840	-0.631	-2.323	0.000
100	B	105	VAL	0	0.017	0.009	2.624	-2.692	-1.093	0.852	-0.905	-1.545	-0.013
101	B	106	THR	0	0.071	0.047	2.224	-11.811	-7.556	5.791	-2.927	-7.120	-0.026
102	B	107	HIS	0	0.084	0.032	3.747	0.258	0.707	-0.001	0.017	-0.466	0.000
103	B	108	LEU	0	-0.029	-0.019	2.562	-7.745	-3.631	2.070	-1.960	-4.224	0.006
104	B	109	MET	0	-0.012	0.004	2.349	-7.184	-6.766	4.873	-1.171	-4.120	-0.028
105	B	110	GLY	0	0.057	0.016	2.878	1.260	1.850	0.030	-0.183	-0.435	0.000
106	B	111	ALA	0	-0.088	-0.032	2.759	-0.618	0.464	0.232	-0.391	-0.923	-0.002
107	B	112	ASP	-1	-0.797	-0.881	3.668	2.965	4.283	0.062	-0.305	-1.075	-0.001
108	B	113	LEU	0	0.069	0.016	4.763	-0.560	-0.422	0.000	-0.014	-0.124	0.000
109	B	114	ASN	0	-0.030	-0.016	7.800	-0.312	-0.312	0.000	0.000	0.000	0.000
110	B	115	ASN	0	-0.073	-0.039	3.899	-1.172	-0.900	0.000	-0.043	-0.229	0.000
111	B	116	ILE	0	-0.036	-0.026	7.070	-0.219	-0.219	0.000	0.000	0.000	0.000
112	B	117	VAL	0	0.055	0.036	9.519	-0.099	-0.099	0.000	0.000	0.000	0.000
113	B	118	LYS	1	0.902	0.977	10.215	-1.165	-1.165	0.000	0.000	0.000	0.000
114	B	119	CYS	0	-0.066	-0.046	13.469	-0.065	-0.065	0.000	0.000	0.000	0.000
115	B	120	GLN	0	-0.039	-0.011	14.857	-0.064	-0.064	0.000	0.000	0.000	0.000
116	B	121	LYS	1	0.920	0.969	17.470	-0.299	-0.299	0.000	0.000	0.000	0.000
117	B	122	LEU	0	0.006	0.007	14.747	-0.027	-0.027	0.000	0.000	0.000	0.000
118	B	123	THR	0	-0.020	-0.015	19.334	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	124	ASP	-1	-0.746	-0.878	20.697	0.284	0.284	0.000	0.000	0.000	0.000
120	B	125	ASP	-1	-0.847	-0.904	21.334	0.160	0.160	0.000	0.000	0.000	0.000
121	B	126	HIS	0	0.052	0.034	13.541	0.019	0.019	0.000	0.000	0.000	0.000
122	B	127	VAL	0	-0.029	-0.029	17.086	0.038	0.038	0.000	0.000	0.000	0.000
123	B	128	GLN	0	-0.035	-0.024	18.329	0.035	0.035	0.000	0.000	0.000	0.000
124	B	129	PHE	0	0.059	0.038	14.756	0.057	0.057	0.000	0.000	0.000	0.000
125	B	130	LEU	0	-0.020	-0.008	11.793	0.043	0.043	0.000	0.000	0.000	0.000
126	B	131	ILE	0	-0.012	-0.032	14.955	0.129	0.129	0.000	0.000	0.000	0.000
127	B	132	TYR	0	-0.009	-0.012	17.109	0.076	0.076	0.000	0.000	0.000	0.000
128	B	133	GLN	0	0.015	-0.002	12.771	-0.042	-0.042	0.000	0.000	0.000	0.000
129	B	134	ILE	0	-0.038	-0.011	11.987	0.113	0.113	0.000	0.000	0.000	0.000
130	B	135	LEU	0	-0.012	-0.016	12.463	0.087	0.087	0.000	0.000	0.000	0.000
131	B	136	ARG	1	0.851	0.927	14.642	-0.112	-0.112	0.000	0.000	0.000	0.000
132	B	137	GLY	0	0.016	0.005	10.743	-0.078	-0.078	0.000	0.000	0.000	0.000
133	B	138	LEU	0	-0.031	-0.031	9.322	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	139	LYS	1	0.875	0.944	11.195	-0.269	-0.269	0.000	0.000	0.000	0.000
135	B	140	TYR	0	0.042	0.041	8.877	-0.104	-0.104	0.000	0.000	0.000	0.000
136	B	141	ILE	0	-0.005	-0.006	6.273	-0.117	-0.117	0.000	0.000	0.000	0.000
137	B	142	HIS	0	-0.066	-0.052	9.029	-0.220	-0.220	0.000	0.000	0.000	0.000
138	B	143	SER	0	-0.046	-0.010	11.970	-0.092	-0.092	0.000	0.000	0.000	0.000
139	B	144	ALA	0	0.011	0.013	9.893	-0.053	-0.053	0.000	0.000	0.000	0.000
140	B	145	ASP	-1	-0.974	-0.986	11.749	-0.169	-0.169	0.000	0.000	0.000	0.000
141	B	146	ILE	0	-0.044	0.005	5.804	-0.135	-0.135	0.000	0.000	0.000	0.000
142	B	147	ILE	0	0.010	-0.011	8.686	0.174	0.174	0.000	0.000	0.000	0.000
143	B	148	HIS	0	-0.026	-0.028	6.383	-1.629	-1.629	0.000	0.000	0.000	0.000
144	B	149	ARG	1	0.823	0.890	7.623	-0.250	-0.250	0.000	0.000	0.000	0.000
145	B	150	ASP	-1	-0.881	-0.937	8.889	1.803	1.803	0.000	0.000	0.000	0.000
146	B	151	LEU	0	0.042	0.039	8.990	0.463	0.463	0.000	0.000	0.000	0.000
147	B	152	LYS	1	0.883	0.935	8.357	-2.926	-2.926	0.000	0.000	0.000	0.000
148	B	153	PRO	0	0.062	0.023	10.483	0.458	0.458	0.000	0.000	0.000	0.000
149	B	154	SER	0	0.012	-0.005	5.264	-0.151	-0.151	0.000	0.000	0.000	0.000
150	B	155	ASN	0	-0.043	-0.009	5.434	-0.113	-0.113	0.000	0.000	0.000	0.000
151	B	156	LEU	0	0.009	0.016	7.104	0.661	0.661	0.000	0.000	0.000	0.000
152	B	157	ALA	0	-0.005	0.004	2.999	-1.143	-0.272	0.244	-0.302	-0.812	0.001
153	B	158	VAL	0	-0.027	-0.032	4.699	-0.147	0.063	-0.001	-0.010	-0.200	0.000
154	B	159	ASN	0	-0.022	-0.001	5.568	-1.060	-1.060	0.000	0.000	0.000	0.000
155	B	160	GLU	-1	-0.953	-0.988	7.947	-0.450	-0.450	0.000	0.000	0.000	0.000
156	B	161	ASP	-1	-0.889	-0.941	10.598	-0.277	-0.277	0.000	0.000	0.000	0.000
157	B	162	CYS	0	-0.094	-0.056	11.012	0.120	0.120	0.000	0.000	0.000	0.000
158	B	163	GLU	-1	-0.871	-0.912	10.430	-0.400	-0.400	0.000	0.000	0.000	0.000
159	B	164	LEU	0	-0.009	-0.015	8.439	-0.207	-0.207	0.000	0.000	0.000	0.000
160	B	165	LYS	1	0.847	0.908	5.805	0.634	0.634	0.000	0.000	0.000	0.000
161	B	166	ILE	0	-0.028	-0.004	5.959	0.486	0.486	0.000	0.000	0.000	0.000
162	B	167	LEU	0	-0.001	0.001	2.538	-5.462	0.301	2.266	-1.985	-6.044	0.017
163	B	168	ASP	-1	-0.907	-0.982	1.760	2.582	-1.756	17.339	-6.556	-6.444	0.026
164	B	169	PHE	0	0.004	0.007	2.575	-6.576	-6.237	2.505	1.782	-4.627	-0.007
165	B	170	GLY	0	0.040	-0.004	2.707	-6.047	-3.981	0.762	-1.093	-1.735	-0.014
166	B	171	LEU	0	-0.028	-0.005	2.430	-1.441	-0.115	1.229	-0.442	-2.112	0.002
167	B	172	ALA	0	0.046	0.010	5.495	0.205	0.205	0.000	0.000	0.000	0.000
168	B	173	ARG	1	0.787	0.882	9.032	-0.294	-0.294	0.000	0.000	0.000	0.000
169	B	174	HIS	0	0.004	0.002	8.680	0.104	0.104	0.000	0.000	0.000	0.000
170	B	175	THR	0	0.023	0.026	10.027	-0.013	-0.013	0.000	0.000	0.000	0.000
171	B	176	ASP	-1	-0.835	-0.923	11.653	0.491	0.491	0.000	0.000	0.000	0.000
172	B	177	ASP	-1	-0.844	-0.901	14.107	0.037	0.037	0.000	0.000	0.000	0.000
173	B	178	GLU	-1	-0.813	-0.890	11.146	-0.439	-0.439	0.000	0.000	0.000	0.000
174	B	179	MET	0	-0.035	-0.030	15.249	0.031	0.031	0.000	0.000	0.000	0.000
175	B	180	THR	0	-0.068	-0.025	14.130	0.039	0.039	0.000	0.000	0.000	0.000
176	B	181	GLY	0	0.005	-0.001	14.626	0.060	0.060	0.000	0.000	0.000	0.000
177	B	182	TYR	0	-0.072	-0.053	9.706	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	183	VAL	0	0.004	-0.019	14.722	0.075	0.075	0.000	0.000	0.000	0.000
179	B	184	ALA	0	0.025	0.010	13.953	0.092	0.092	0.000	0.000	0.000	0.000
180	B	185	THR	0	0.022	0.021	13.997	-0.064	-0.064	0.000	0.000	0.000	0.000
181	B	186	ARG	1	0.823	0.885	14.684	-0.548	-0.548	0.000	0.000	0.000	0.000
182	B	187	TRP	0	-0.015	-0.011	15.256	-0.028	-0.028	0.000	0.000	0.000	0.000
183	B	188	TYR	0	-0.003	-0.032	13.528	0.003	0.003	0.000	0.000	0.000	0.000
184	B	189	ARG	1	0.848	0.948	13.485	-0.994	-0.994	0.000	0.000	0.000	0.000
185	B	190	ALA	0	0.047	0.026	16.737	-0.067	-0.067	0.000	0.000	0.000	0.000
186	B	191	PRO	0	0.016	-0.004	18.737	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	192	GLU	-1	-0.777	-0.902	19.681	0.413	0.413	0.000	0.000	0.000	0.000
188	B	193	ILE	0	-0.021	-0.001	15.066	-0.025	-0.025	0.000	0.000	0.000	0.000
189	B	194	MET	0	-0.027	0.002	18.584	0.011	0.011	0.000	0.000	0.000	0.000
190	B	195	LEU	0	-0.100	-0.057	19.978	-0.029	-0.029	0.000	0.000	0.000	0.000
191	B	196	ASN	0	-0.007	-0.009	19.745	-0.010	-0.010	0.000	0.000	0.000	0.000
192	B	197	TRP	0	-0.005	0.005	21.903	-0.034	-0.034	0.000	0.000	0.000	0.000
193	B	198	MET	0	-0.016	-0.012	21.649	0.011	0.011	0.000	0.000	0.000	0.000
194	B	199	HIS	0	-0.027	-0.023	22.646	0.020	0.020	0.000	0.000	0.000	0.000
195	B	200	TYR	0	0.043	0.037	14.583	0.027	0.027	0.000	0.000	0.000	0.000
196	B	201	ASN	0	0.065	0.062	17.565	0.003	0.003	0.000	0.000	0.000	0.000
197	B	202	GLN	0	0.062	-0.004	13.254	0.063	0.063	0.000	0.000	0.000	0.000
198	B	203	THR	0	-0.024	-0.033	14.348	0.102	0.102	0.000	0.000	0.000	0.000
199	B	204	VAL	0	-0.039	-0.016	13.343	0.044	0.044	0.000	0.000	0.000	0.000
200	B	205	ASP	-1	-0.678	-0.825	10.454	1.108	1.108	0.000	0.000	0.000	0.000
201	B	206	ILE	0	-0.017	0.000	13.416	0.101	0.101	0.000	0.000	0.000	0.000
202	B	207	TRP	0	-0.001	0.012	16.629	-0.043	-0.043	0.000	0.000	0.000	0.000
203	B	208	SER	0	-0.017	-0.013	13.933	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	209	VAL	0	0.003	0.001	14.321	0.031	0.031	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.032	0.013	16.523	-0.042	-0.042	0.000	0.000	0.000	0.000
206	B	211	CYS	0	-0.059	-0.032	18.516	-0.057	-0.057	0.000	0.000	0.000	0.000
207	B	212	ILE	0	-0.003	0.008	13.849	-0.026	-0.026	0.000	0.000	0.000	0.000
208	B	213	MET	0	0.011	0.017	17.308	-0.057	-0.057	0.000	0.000	0.000	0.000
209	B	214	ALA	0	-0.002	-0.010	19.491	-0.059	-0.059	0.000	0.000	0.000	0.000
210	B	215	GLU	-1	-0.865	-0.907	15.563	0.958	0.958	0.000	0.000	0.000	0.000
211	B	216	LEU	0	0.024	0.023	14.319	-0.034	-0.034	0.000	0.000	0.000	0.000
212	B	217	LEU	0	0.012	0.018	18.162	-0.070	-0.070	0.000	0.000	0.000	0.000
213	B	218	THR	0	-0.115	-0.067	21.945	-0.041	-0.041	0.000	0.000	0.000	0.000
214	B	219	GLY	0	0.014	0.015	19.200	-0.035	-0.035	0.000	0.000	0.000	0.000
215	B	220	ARG	1	0.910	0.947	20.201	-0.404	-0.404	0.000	0.000	0.000	0.000
216	B	221	THR	0	0.035	0.024	16.993	-0.009	-0.009	0.000	0.000	0.000	0.000
217	B	222	LEU	0	-0.009	0.010	19.462	-0.059	-0.059	0.000	0.000	0.000	0.000
218	B	223	PHE	0	0.010	-0.014	20.841	-0.056	-0.056	0.000	0.000	0.000	0.000
219	B	224	PRO	0	0.027	0.009	19.678	0.046	0.046	0.000	0.000	0.000	0.000
220	B	225	GLY	0	-0.011	0.005	20.704	-0.040	-0.040	0.000	0.000	0.000	0.000
221	B	226	THR	0	-0.071	-0.056	20.606	0.036	0.036	0.000	0.000	0.000	0.000
222	B	227	ASP	-1	-0.838	-0.927	22.133	0.393	0.393	0.000	0.000	0.000	0.000
223	B	228	HIS	0	0.012	0.010	21.883	0.048	0.048	0.000	0.000	0.000	0.000
224	B	229	ILE	0	-0.022	-0.003	23.875	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	230	ASP	-1	-0.839	-0.912	25.090	0.407	0.407	0.000	0.000	0.000	0.000
226	B	231	GLN	0	0.017	0.010	20.848	0.005	0.005	0.000	0.000	0.000	0.000
227	B	232	LEU	0	0.022	0.009	24.020	0.000	0.000	0.000	0.000	0.000	0.000
228	B	233	LYS	1	0.953	0.985	26.777	-0.310	-0.310	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.048	-0.026	23.903	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	235	ILE	0	0.030	0.021	22.494	-0.009	-0.009	0.000	0.000	0.000	0.000
231	B	236	LEU	0	-0.006	-0.018	26.850	-0.020	-0.020	0.000	0.000	0.000	0.000
232	B	237	ARG	1	0.901	0.969	30.049	-0.339	-0.339	0.000	0.000	0.000	0.000
233	B	238	LEU	0	0.012	0.015	27.063	-0.017	-0.017	0.000	0.000	0.000	0.000
234	B	239	VAL	0	-0.001	-0.010	26.457	-0.019	-0.019	0.000	0.000	0.000	0.000
235	B	240	GLY	0	0.017	0.019	29.915	-0.021	-0.021	0.000	0.000	0.000	0.000
236	B	241	THR	0	-0.027	-0.020	31.281	0.011	0.011	0.000	0.000	0.000	0.000
237	B	242	PRO	0	0.003	-0.008	29.991	-0.006	-0.006	0.000	0.000	0.000	0.000
238	B	243	GLY	0	0.050	0.039	32.211	-0.012	-0.012	0.000	0.000	0.000	0.000
239	B	244	ALA	0	0.009	-0.015	34.019	0.000	0.000	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.950	-0.983	32.654	0.149	0.149	0.000	0.000	0.000	0.000
241	B	246	LEU	0	0.035	0.027	27.111	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	247	LEU	0	0.049	0.018	30.679	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	248	LYS	1	0.877	0.932	32.748	-0.116	-0.116	0.000	0.000	0.000	0.000
244	B	249	LYS	1	0.869	0.951	28.450	-0.180	-0.180	0.000	0.000	0.000	0.000
245	B	250	ILE	0	-0.001	0.033	27.806	0.000	0.000	0.000	0.000	0.000	0.000
246	B	251	SER	0	-0.005	0.004	27.720	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	252	SER	0	0.033	0.006	27.086	-0.012	-0.012	0.000	0.000	0.000	0.000
248	B	253	GLU	-1	-0.857	-0.955	29.175	0.135	0.135	0.000	0.000	0.000	0.000
249	B	254	SER	0	0.020	0.006	29.049	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	255	ALA	0	0.007	0.008	27.301	0.011	0.011	0.000	0.000	0.000	0.000
251	B	256	ARG	1	0.871	0.935	29.215	-0.125	-0.125	0.000	0.000	0.000	0.000
252	B	257	ASN	0	-0.003	0.003	32.516	0.000	0.000	0.000	0.000	0.000	0.000
253	B	258	TYR	0	0.003	-0.003	29.125	0.007	0.007	0.000	0.000	0.000	0.000
254	B	259	ILE	0	0.010	0.008	28.722	0.008	0.008	0.000	0.000	0.000	0.000
255	B	260	GLN	0	-0.043	-0.023	32.553	0.004	0.004	0.000	0.000	0.000	0.000
256	B	261	SER	0	-0.080	-0.031	34.513	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	262	LEU	0	-0.034	-0.009	31.200	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	263	THR	0	0.011	-0.001	35.856	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	264	GLN	0	0.002	0.002	36.739	0.015	0.015	0.000	0.000	0.000	0.000
260	B	265	MET	0	0.005	0.001	33.127	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	266	PRO	0	-0.017	0.006	35.942	0.000	0.000	0.000	0.000	0.000	0.000
262	B	267	LYS	1	0.850	0.913	31.155	-0.248	-0.248	0.000	0.000	0.000	0.000
263	B	268	MET	0	-0.046	-0.009	32.902	-0.009	-0.009	0.000	0.000	0.000	0.000
264	B	269	ASN	0	0.003	0.005	33.528	0.013	0.013	0.000	0.000	0.000	0.000
265	B	270	PHE	0	0.066	0.021	26.776	0.005	0.005	0.000	0.000	0.000	0.000
266	B	271	ALA	0	0.028	0.021	31.461	0.009	0.009	0.000	0.000	0.000	0.000
267	B	272	ASN	0	-0.089	-0.053	33.763	-0.008	-0.008	0.000	0.000	0.000	0.000
268	B	273	VAL	0	-0.011	0.005	28.647	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	274	PHE	0	-0.038	-0.016	25.129	0.015	0.015	0.000	0.000	0.000	0.000
270	B	275	ILE	0	0.009	0.003	29.098	-0.014	-0.014	0.000	0.000	0.000	0.000
271	B	276	GLY	0	-0.021	-0.018	30.095	0.010	0.010	0.000	0.000	0.000	0.000
272	B	277	ALA	0	-0.009	0.010	27.069	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	278	ASN	0	0.013	-0.010	27.112	-0.024	-0.024	0.000	0.000	0.000	0.000
274	B	279	PRO	0	0.026	-0.003	29.207	0.017	0.017	0.000	0.000	0.000	0.000
275	B	280	LEU	0	0.013	0.009	29.213	0.007	0.007	0.000	0.000	0.000	0.000
276	B	281	ALA	0	0.059	0.035	25.229	0.014	0.014	0.000	0.000	0.000	0.000
277	B	282	VAL	0	-0.026	-0.017	26.839	0.026	0.026	0.000	0.000	0.000	0.000
278	B	283	ASP	-1	-0.833	-0.905	28.912	0.235	0.235	0.000	0.000	0.000	0.000
279	B	284	LEU	0	0.018	0.011	22.066	0.004	0.004	0.000	0.000	0.000	0.000
280	B	285	LEU	0	0.019	-0.008	23.141	0.022	0.022	0.000	0.000	0.000	0.000
281	B	286	GLU	-1	-0.842	-0.910	25.280	0.284	0.284	0.000	0.000	0.000	0.000
282	B	287	LYS	1	0.846	0.921	25.216	-0.235	-0.235	0.000	0.000	0.000	0.000
283	B	288	MET	0	-0.009	0.011	20.448	0.012	0.012	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.064	-0.028	21.731	0.024	0.024	0.000	0.000	0.000	0.000
285	B	290	VAL	0	0.022	0.023	23.976	-0.027	-0.027	0.000	0.000	0.000	0.000
286	B	291	LEU	0	0.018	-0.011	24.070	0.024	0.024	0.000	0.000	0.000	0.000
287	B	292	ASP	-1	-0.864	-0.949	24.760	0.215	0.215	0.000	0.000	0.000	0.000
288	B	293	SER	0	0.033	0.013	20.763	-0.009	-0.009	0.000	0.000	0.000	0.000
289	B	294	ASP	-1	-0.872	-0.934	22.284	0.175	0.175	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.820	0.907	24.785	-0.183	-0.183	0.000	0.000	0.000	0.000
291	B	296	ARG	1	0.728	0.895	19.031	-0.438	-0.438	0.000	0.000	0.000	0.000
292	B	297	ILE	0	0.011	0.016	21.017	-0.016	-0.016	0.000	0.000	0.000	0.000
293	B	298	THR	0	0.051	0.007	18.818	0.040	0.040	0.000	0.000	0.000	0.000
294	B	299	ALA	0	0.068	0.028	15.006	0.000	0.000	0.000	0.000	0.000	0.000
295	B	300	ALA	0	0.016	0.001	17.089	-0.012	-0.012	0.000	0.000	0.000	0.000
296	B	301	GLN	0	-0.008	-0.010	19.499	0.002	0.002	0.000	0.000	0.000	0.000
297	B	302	ALA	0	-0.016	-0.012	19.554	-0.015	-0.015	0.000	0.000	0.000	0.000
298	B	303	LEU	0	-0.018	-0.005	17.101	0.000	0.000	0.000	0.000	0.000	0.000
299	B	304	ALA	0	0.036	0.036	21.231	-0.024	-0.024	0.000	0.000	0.000	0.000
300	B	305	HIS	0	-0.100	-0.046	24.384	-0.016	-0.016	0.000	0.000	0.000	0.000
301	B	306	ALA	0	0.027	-0.003	26.263	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	307	TYR	0	-0.105	-0.065	22.283	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	308	PHE	0	0.022	0.005	20.940	0.021	0.021	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.021	0.004	25.086	-0.018	-0.018	0.000	0.000	0.000	0.000
305	B	310	GLN	0	-0.031	-0.019	25.002	-0.023	-0.023	0.000	0.000	0.000	0.000
306	B	311	TYR	0	-0.077	-0.060	20.329	-0.015	-0.015	0.000	0.000	0.000	0.000
307	B	312	HIS	0	-0.090	-0.055	22.718	-0.020	-0.020	0.000	0.000	0.000	0.000
308	B	313	ASP	-1	-0.810	-0.908	23.188	-0.014	-0.014	0.000	0.000	0.000	0.000
309	B	314	PRO	0	-0.096	-0.043	22.874	0.007	0.007	0.000	0.000	0.000	0.000
310	B	315	ASP	-1	-0.981	-0.979	23.384	-0.009	-0.009	0.000	0.000	0.000	0.000
311	B	316	ASP	-1	-0.901	-0.943	20.362	-0.076	-0.076	0.000	0.000	0.000	0.000
312	B	317	GLU	-1	-0.781	-0.872	18.050	0.213	0.213	0.000	0.000	0.000	0.000
313	B	318	PRO	0	0.003	0.010	15.747	0.011	0.011	0.000	0.000	0.000	0.000
314	B	319	VAL	0	-0.033	-0.032	14.995	0.070	0.070	0.000	0.000	0.000	0.000
315	B	320	ALA	0	-0.011	-0.015	11.673	-0.037	-0.037	0.000	0.000	0.000	0.000
316	B	321	ASP	-1	-0.897	-0.932	13.709	-0.299	-0.299	0.000	0.000	0.000	0.000
317	B	322	PRO	0	-0.050	-0.043	14.327	-0.016	-0.016	0.000	0.000	0.000	0.000
318	B	323	TYR	0	0.017	0.009	7.955	-0.096	-0.096	0.000	0.000	0.000	0.000
319	B	324	ASP	-1	-0.870	-0.908	13.344	-0.429	-0.429	0.000	0.000	0.000	0.000
320	B	325	GLN	0	0.049	0.001	10.235	-0.191	-0.191	0.000	0.000	0.000	0.000
321	B	326	SER	0	-0.012	-0.026	12.435	0.026	0.026	0.000	0.000	0.000	0.000
322	B	327	PHE	0	-0.045	-0.022	8.410	0.065	0.065	0.000	0.000	0.000	0.000
323	B	328	GLU	-1	-0.626	-0.802	9.192	-0.731	-0.731	0.000	0.000	0.000	0.000
324	B	329	SER	0	-0.067	-0.024	13.488	0.059	0.059	0.000	0.000	0.000	0.000
325	B	330	ARG	1	0.900	0.963	16.521	0.482	0.482	0.000	0.000	0.000	0.000
326	B	331	ASP	-1	-0.885	-0.937	16.997	-0.240	-0.240	0.000	0.000	0.000	0.000
327	B	332	LEU	0	-0.048	-0.026	17.077	0.012	0.012	0.000	0.000	0.000	0.000
328	B	333	LEU	0	0.019	0.000	19.501	0.015	0.015	0.000	0.000	0.000	0.000
329	B	334	ILE	0	-0.026	-0.024	18.214	-0.042	-0.042	0.000	0.000	0.000	0.000
330	B	335	ASP	-1	-0.874	-0.941	18.197	-0.384	-0.384	0.000	0.000	0.000	0.000
331	B	336	GLU	-1	-0.864	-0.928	19.585	-0.356	-0.356	0.000	0.000	0.000	0.000
332	B	337	TRP	0	-0.023	-0.012	13.760	-0.085	-0.085	0.000	0.000	0.000	0.000
333	B	338	LYS	1	0.893	0.968	14.600	0.315	0.315	0.000	0.000	0.000	0.000
334	B	339	SER	0	0.031	-0.003	16.077	-0.059	-0.059	0.000	0.000	0.000	0.000
335	B	340	LEU	0	-0.009	0.003	14.596	-0.033	-0.033	0.000	0.000	0.000	0.000
336	B	341	THR	0	-0.036	-0.040	10.583	-0.133	-0.133	0.000	0.000	0.000	0.000
337	B	342	TYR	0	0.019	-0.002	13.011	-0.100	-0.100	0.000	0.000	0.000	0.000
338	B	343	ASP	-1	-0.881	-0.936	15.683	-0.631	-0.631	0.000	0.000	0.000	0.000
339	B	344	GLU	-1	-0.917	-0.959	11.160	-1.049	-1.049	0.000	0.000	0.000	0.000
340	B	345	VAL	0	-0.020	-0.003	10.614	-0.102	-0.102	0.000	0.000	0.000	0.000
341	B	346	ILE	0	-0.020	-0.011	12.803	0.009	0.009	0.000	0.000	0.000	0.000
342	B	347	SER	0	-0.061	-0.024	15.560	0.018	0.018	0.000	0.000	0.000	0.000
343	B	348	PHE	0	-0.027	-0.005	10.612	-0.014	-0.014	0.000	0.000	0.000	0.000
344	B	349	VAL	0	-0.016	-0.007	13.949	0.072	0.072	0.000	0.000	0.000	0.000
345	B	350	PRO	0	-0.091	-0.050	12.919	-0.049	-0.049	0.000	0.000	0.000	0.000
346	B	351	PRO	-1	-0.932	-0.946	11.232	-0.803	-0.803	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:401:1RA)