FMO DATABASE

FMODB ID: PLV9P

Calculation Name: 4KIQ-D-Xray9

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: D

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	1RA
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5778073.948201
FMO2-HF: Nuclear repulsion	5637771.294466
FMO2-HF: Total energy	-140302.653735
FMO2-MP2: Total energy	-140712.473774

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.
-110.859	-70.593	82.514	-36.500	-86.279	0.066

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

Summations of interaction energy for fragment #347(D: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.
-110.859	-70.593	82.514	-36.5	-86.279	-0.066

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / 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	D	6	PRO	1	0.855	0.903	15.496	0.663	0.663	0.000	0.000	0.000	0.000
2	D	7	THR	0	0.045	0.050	18.561	0.001	0.001	0.000	0.000	0.000	0.000
3	D	8	PHE	0	0.062	0.023	13.029	-0.046	-0.046	0.000	0.000	0.000	0.000
4	D	9	TYR	0	-0.028	-0.013	14.146	0.094	0.094	0.000	0.000	0.000	0.000
5	D	10	ARG	1	0.931	0.976	15.840	0.240	0.240	0.000	0.000	0.000	0.000
6	D	11	GLN	0	0.053	0.012	14.599	-0.034	-0.034	0.000	0.000	0.000	0.000
7	D	12	GLU	-1	-0.960	-0.972	16.005	-0.025	-0.025	0.000	0.000	0.000	0.000
8	D	13	LEU	0	0.001	-0.005	11.531	0.028	0.028	0.000	0.000	0.000	0.000
9	D	14	ASN	0	-0.010	-0.021	8.785	0.005	0.005	0.000	0.000	0.000	0.000
10	D	15	LYS	1	0.950	0.982	12.873	-0.055	-0.055	0.000	0.000	0.000	0.000
11	D	16	THR	0	-0.003	0.006	12.160	-0.042	-0.042	0.000	0.000	0.000	0.000
12	D	17	ILE	0	0.033	0.014	15.011	0.003	0.003	0.000	0.000	0.000	0.000
13	D	18	TRP	0	0.004	0.008	6.605	-0.082	-0.082	0.000	0.000	0.000	0.000
14	D	19	GLU	-1	-0.927	-0.982	12.716	-0.400	-0.400	0.000	0.000	0.000	0.000
15	D	20	VAL	0	0.016	0.009	9.528	-0.122	-0.122	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.030	-0.014	11.275	0.115	0.115	0.000	0.000	0.000	0.000
17	D	22	GLU	-1	-0.856	-0.950	13.798	-0.443	-0.443	0.000	0.000	0.000	0.000
18	D	23	ARG	1	0.805	0.901	12.189	1.314	1.314	0.000	0.000	0.000	0.000
19	D	24	TYR	0	-0.052	-0.034	9.258	-0.080	-0.080	0.000	0.000	0.000	0.000
20	D	25	GLN	0	0.015	0.004	12.173	0.158	0.158	0.000	0.000	0.000	0.000
21	D	26	ASN	0	-0.018	-0.019	12.895	-0.027	-0.027	0.000	0.000	0.000	0.000
22	D	27	LEU	0	0.016	0.024	9.610	0.036	0.036	0.000	0.000	0.000	0.000
23	D	28	SER	0	-0.016	-0.005	9.718	0.088	0.088	0.000	0.000	0.000	0.000
24	D	29	PRO	0	-0.002	-0.015	6.922	0.195	0.195	0.000	0.000	0.000	0.000
25	D	30	VAL	0	0.035	0.017	2.470	-2.871	-0.193	0.841	-1.013	-2.506	0.005
26	D	31	GLY	0	-0.013	0.013	2.375	-2.615	-1.546	2.497	-1.334	-2.232	-0.021
27	D	32	SER	0	-0.036	-0.023	3.298	0.156	0.834	0.123	-0.135	-0.666	-0.001
28	D	33	GLY	0	0.039	0.009	2.506	-3.598	-2.851	2.628	-1.238	-2.137	-0.011
29	D	34	ALA	0	0.025	0.023	3.424	1.627	1.448	0.076	0.666	-0.563	0.000
30	D	35	TYR	0	0.007	-0.030	5.716	-0.663	-0.663	0.000	0.000	0.000	0.000
31	D	36	GLY	0	0.058	0.022	7.395	-0.724	-0.724	0.000	0.000	0.000	0.000
32	D	37	SER	0	-0.033	-0.010	5.375	1.031	1.031	0.000	0.000	0.000	0.000
33	D	38	VAL	0	0.037	0.019	2.482	-5.479	-1.537	1.875	-1.414	-4.402	0.014
34	D	39	CYS	0	-0.057	-0.008	4.451	-0.996	-0.749	-0.001	-0.018	-0.229	0.000
35	D	40	ALA	0	0.039	0.028	5.760	-0.315	-0.315	0.000	0.000	0.000	0.000
36	D	41	ALA	0	0.000	-0.007	7.767	-0.047	-0.047	0.000	0.000	0.000	0.000
37	D	42	PHE	0	-0.021	-0.005	9.872	-0.193	-0.193	0.000	0.000	0.000	0.000
38	D	43	ASP	-1	-0.723	-0.839	10.207	-1.262	-1.262	0.000	0.000	0.000	0.000
39	D	44	THR	0	-0.039	-0.039	12.150	0.082	0.082	0.000	0.000	0.000	0.000
40	D	45	LYS	1	0.909	0.968	14.621	0.892	0.892	0.000	0.000	0.000	0.000
41	D	46	THR	0	-0.026	-0.034	12.541	0.043	0.043	0.000	0.000	0.000	0.000
42	D	47	GLY	0	0.002	0.015	14.979	0.056	0.056	0.000	0.000	0.000	0.000
43	D	48	LEU	0	0.008	0.014	9.979	0.024	0.024	0.000	0.000	0.000	0.000
44	D	49	ARG	1	0.954	0.978	7.577	0.961	0.961	0.000	0.000	0.000	0.000
45	D	50	VAL	0	-0.010	-0.018	5.865	-0.335	-0.335	0.000	0.000	0.000	0.000
46	D	51	ALA	0	-0.002	0.006	2.536	-0.704	1.628	1.370	-1.076	-2.626	0.007
47	D	52	VAL	0	-0.002	-0.004	2.757	-5.029	-3.423	0.779	-0.813	-1.572	-0.009
48	D	53	LYS	1	0.816	0.888	2.535	-5.562	-1.620	4.137	-2.158	-5.921	0.019
49	D	54	LYS	1	0.864	0.950	3.649	-0.931	-0.844	0.009	0.092	-0.188	0.000
50	D	55	LEU	0	-0.006	-0.010	5.548	0.670	0.670	0.000	0.000	0.000	0.000
51	D	56	SER	0	-0.024	-0.019	8.182	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	57	ARG	1	0.870	0.935	11.632	-0.054	-0.054	0.000	0.000	0.000	0.000
53	D	58	PRO	0	0.067	0.049	10.878	0.051	0.051	0.000	0.000	0.000	0.000
54	D	59	PHE	0	0.068	0.016	12.710	-0.015	-0.015	0.000	0.000	0.000	0.000
55	D	60	GLN	0	0.002	0.012	16.060	0.072	0.072	0.000	0.000	0.000	0.000
56	D	61	SER	0	0.029	0.001	17.038	0.029	0.029	0.000	0.000	0.000	0.000
57	D	62	ILE	0	0.087	0.044	16.674	-0.060	-0.060	0.000	0.000	0.000	0.000
58	D	63	ILE	0	0.026	0.014	13.223	-0.071	-0.071	0.000	0.000	0.000	0.000
59	D	64	HIS	0	-0.099	-0.049	12.531	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	65	ALA	0	0.072	0.049	11.842	-0.169	-0.169	0.000	0.000	0.000	0.000
61	D	66	LYS	1	0.832	0.931	11.436	0.231	0.231	0.000	0.000	0.000	0.000
62	D	67	ARG	1	0.871	0.921	8.448	-0.131	-0.131	0.000	0.000	0.000	0.000
63	D	68	THR	0	-0.029	-0.022	6.998	-0.463	-0.463	0.000	0.000	0.000	0.000
64	D	69	TYR	0	0.015	0.025	7.631	-0.403	-0.403	0.000	0.000	0.000	0.000
65	D	70	ARG	1	0.797	0.848	5.093	0.646	0.646	0.000	0.000	0.000	0.000
66	D	71	GLU	-1	-0.775	-0.869	1.812	-22.890	-26.971	17.016	-5.509	-7.426	-0.062
67	D	72	LEU	0	-0.015	-0.001	3.316	-1.300	-0.464	0.058	-0.375	-0.519	-0.003
68	D	73	ARG	1	0.879	0.931	5.869	1.076	1.076	0.000	0.000	0.000	0.000
69	D	74	LEU	0	0.014	0.012	2.620	-0.850	0.134	0.611	-0.300	-1.294	-0.001
70	D	75	LEU	0	-0.032	-0.021	2.013	-1.921	-0.406	5.305	-1.414	-5.406	0.001
71	D	76	LYS	1	0.782	0.874	4.478	1.382	1.475	0.000	-0.024	-0.069	0.000
72	D	77	HIS	0	-0.047	-0.014	7.565	0.083	0.083	0.000	0.000	0.000	0.000
73	D	78	MET	0	-0.067	-0.023	5.029	0.224	0.224	0.000	0.000	0.000	0.000
74	D	79	LYS	1	0.936	0.962	7.707	0.567	0.567	0.000	0.000	0.000	0.000
75	D	80	HIS	0	0.087	0.041	9.861	0.096	0.096	0.000	0.000	0.000	0.000
76	D	81	GLU	-1	-0.839	-0.916	10.255	0.145	0.145	0.000	0.000	0.000	0.000
77	D	82	ASN	0	-0.012	0.004	10.673	-0.158	-0.158	0.000	0.000	0.000	0.000
78	D	83	VAL	0	-0.039	-0.011	5.693	0.678	0.678	0.000	0.000	0.000	0.000
79	D	84	ILE	0	-0.080	-0.020	2.556	-5.036	-2.048	1.501	-1.158	-3.331	0.013
80	D	85	GLY	0	0.075	0.038	4.935	-0.186	0.026	-0.001	-0.006	-0.205	0.000
81	D	86	LEU	0	-0.056	-0.031	4.986	-0.903	-0.903	0.000	0.000	0.000	0.000
82	D	87	LEU	0	-0.024	-0.022	6.282	0.361	0.361	0.000	0.000	0.000	0.000
83	D	88	ASP	-1	-0.856	-0.936	7.065	-1.182	-1.182	0.000	0.000	0.000	0.000
84	D	89	VAL	0	-0.006	0.016	6.745	-0.691	-0.691	0.000	0.000	0.000	0.000
85	D	90	PHE	0	-0.025	-0.002	7.968	0.370	0.370	0.000	0.000	0.000	0.000
86	D	91	THR	0	0.013	-0.024	10.102	-0.041	-0.041	0.000	0.000	0.000	0.000
87	D	92	PRO	0	0.017	0.015	12.873	0.031	0.031	0.000	0.000	0.000	0.000
88	D	93	ALA	0	-0.053	-0.009	15.591	0.076	0.076	0.000	0.000	0.000	0.000
89	D	94	ARG	1	0.954	0.967	17.863	0.372	0.372	0.000	0.000	0.000	0.000
90	D	95	SER	0	-0.002	-0.010	20.389	0.013	0.013	0.000	0.000	0.000	0.000
91	D	96	LEU	0	0.062	0.032	19.106	-0.027	-0.027	0.000	0.000	0.000	0.000
92	D	97	GLU	-1	-0.946	-0.973	20.319	-0.317	-0.317	0.000	0.000	0.000	0.000
93	D	98	GLU	-1	-0.939	-0.971	20.761	-0.309	-0.309	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.129	-0.043	12.520	-0.033	-0.033	0.000	0.000	0.000	0.000
95	D	100	ASN	0	0.000	-0.023	16.056	0.012	0.012	0.000	0.000	0.000	0.000
96	D	101	ASP	-1	-0.945	-0.965	12.205	-0.448	-0.448	0.000	0.000	0.000	0.000
97	D	102	VAL	0	0.016	0.003	7.285	-0.029	-0.029	0.000	0.000	0.000	0.000
98	D	103	TYR	0	0.027	0.016	6.374	0.310	0.310	0.000	0.000	0.000	0.000
99	D	104	LEU	0	0.011	0.008	2.150	-1.430	-0.405	2.030	-0.682	-2.373	-0.001
100	D	105	VAL	0	0.020	0.012	2.586	-2.994	-1.487	0.993	-0.902	-1.599	-0.013
101	D	106	THR	0	0.066	0.044	2.251	-10.801	-6.650	5.608	-2.777	-6.982	-0.023
102	D	107	HIS	0	0.088	0.034	3.738	-0.053	0.374	-0.001	0.021	-0.447	0.000
103	D	108	LEU	0	-0.017	-0.008	2.624	-7.058	-3.121	1.518	-1.712	-3.742	0.005
104	D	109	MET	0	-0.003	0.005	2.525	-6.130	-4.459	2.573	-0.997	-3.247	-0.021
105	D	110	GLY	0	-0.013	-0.026	3.135	1.150	1.566	0.009	-0.114	-0.312	0.000
106	D	111	ALA	0	-0.037	-0.002	2.828	-0.651	0.336	0.168	-0.352	-0.802	-0.002
107	D	112	ASP	-1	-0.821	-0.898	3.370	1.632	3.739	0.217	-0.687	-1.637	-0.002
108	D	113	LEU	0	0.058	0.012	4.380	-0.555	-0.357	0.003	-0.041	-0.160	0.000
109	D	114	ASN	0	-0.028	-0.023	7.339	-0.257	-0.257	0.000	0.000	0.000	0.000
110	D	115	ASN	0	-0.090	-0.051	5.738	-0.606	-0.606	0.000	0.000	0.000	0.000
111	D	116	ILE	0	-0.014	0.013	7.858	-0.151	-0.151	0.000	0.000	0.000	0.000
112	D	117	VAL	0	0.009	0.022	10.036	-0.073	-0.073	0.000	0.000	0.000	0.000
113	D	118	LYS	1	0.955	0.977	11.337	-0.723	-0.723	0.000	0.000	0.000	0.000
114	D	119	CYS	0	-0.060	-0.024	13.208	-0.068	-0.068	0.000	0.000	0.000	0.000
115	D	120	GLN	0	-0.033	-0.011	14.645	-0.015	-0.015	0.000	0.000	0.000	0.000
116	D	121	LYS	1	0.859	0.923	17.034	-0.322	-0.322	0.000	0.000	0.000	0.000
117	D	122	LEU	0	0.020	0.024	14.276	-0.024	-0.024	0.000	0.000	0.000	0.000
118	D	123	THR	0	-0.020	-0.015	18.837	0.007	0.007	0.000	0.000	0.000	0.000
119	D	124	ASP	-1	-0.748	-0.877	20.268	0.321	0.321	0.000	0.000	0.000	0.000
120	D	125	ASP	-1	-0.856	-0.909	21.160	0.203	0.203	0.000	0.000	0.000	0.000
121	D	126	HIS	0	0.059	0.039	13.189	0.016	0.016	0.000	0.000	0.000	0.000
122	D	127	VAL	0	-0.027	-0.031	16.704	0.046	0.046	0.000	0.000	0.000	0.000
123	D	128	GLN	0	-0.024	-0.012	17.901	0.049	0.049	0.000	0.000	0.000	0.000
124	D	129	PHE	0	0.055	0.039	14.559	0.072	0.072	0.000	0.000	0.000	0.000
125	D	130	LEU	0	-0.027	-0.012	11.394	0.057	0.057	0.000	0.000	0.000	0.000
126	D	131	ILE	0	-0.010	-0.026	14.558	0.153	0.153	0.000	0.000	0.000	0.000
127	D	132	TYR	0	-0.015	-0.019	17.037	0.097	0.097	0.000	0.000	0.000	0.000
128	D	133	GLN	0	0.019	-0.002	12.602	-0.008	-0.008	0.000	0.000	0.000	0.000
129	D	134	ILE	0	-0.037	-0.008	12.064	0.138	0.138	0.000	0.000	0.000	0.000
130	D	135	LEU	0	0.000	-0.010	12.576	0.119	0.119	0.000	0.000	0.000	0.000
131	D	136	ARG	1	0.840	0.921	14.735	-0.261	-0.261	0.000	0.000	0.000	0.000
132	D	137	GLY	0	0.012	0.002	10.865	-0.071	-0.071	0.000	0.000	0.000	0.000
133	D	138	LEU	0	-0.020	-0.031	9.520	0.038	0.038	0.000	0.000	0.000	0.000
134	D	139	LYS	1	0.864	0.936	11.274	-0.407	-0.407	0.000	0.000	0.000	0.000
135	D	140	TYR	0	0.032	0.033	9.020	-0.103	-0.103	0.000	0.000	0.000	0.000
136	D	141	ILE	0	0.004	0.003	6.324	-0.117	-0.117	0.000	0.000	0.000	0.000
137	D	142	HIS	0	-0.075	-0.060	9.075	-0.260	-0.260	0.000	0.000	0.000	0.000
138	D	143	SER	0	-0.048	-0.009	12.005	-0.116	-0.116	0.000	0.000	0.000	0.000
139	D	144	ALA	0	0.003	0.007	9.869	-0.070	-0.070	0.000	0.000	0.000	0.000
140	D	145	ASP	-1	-0.966	-0.983	11.779	-0.027	-0.027	0.000	0.000	0.000	0.000
141	D	146	ILE	0	-0.039	0.005	5.797	-0.141	-0.141	0.000	0.000	0.000	0.000
142	D	147	ILE	0	-0.004	-0.017	8.809	0.155	0.155	0.000	0.000	0.000	0.000
143	D	148	HIS	0	-0.021	-0.029	6.331	-1.660	-1.660	0.000	0.000	0.000	0.000
144	D	149	ARG	1	0.858	0.906	7.760	-0.510	-0.510	0.000	0.000	0.000	0.000
145	D	150	ASP	-1	-0.878	-0.932	8.952	1.892	1.892	0.000	0.000	0.000	0.000
146	D	151	LEU	0	0.035	0.034	9.115	0.483	0.483	0.000	0.000	0.000	0.000
147	D	152	LYS	1	0.842	0.910	7.628	-3.078	-3.078	0.000	0.000	0.000	0.000
148	D	153	PRO	0	0.067	0.027	10.162	0.490	0.490	0.000	0.000	0.000	0.000
149	D	154	SER	0	0.003	-0.010	5.070	-0.143	-0.143	0.000	0.000	0.000	0.000
150	D	155	ASN	0	-0.044	-0.010	5.389	-0.214	-0.214	0.000	0.000	0.000	0.000
151	D	156	LEU	0	0.010	0.018	6.978	0.859	0.859	0.000	0.000	0.000	0.000
152	D	157	ALA	0	0.002	0.007	2.729	-1.585	-0.587	0.698	-0.476	-1.220	0.003
153	D	158	VAL	0	-0.015	-0.027	4.418	-0.112	0.133	0.000	-0.018	-0.227	0.000
154	D	159	ASN	0	-0.034	-0.020	5.475	-1.000	-1.000	0.000	0.000	0.000	0.000
155	D	160	GLU	-1	-0.990	-1.000	8.014	-0.161	-0.161	0.000	0.000	0.000	0.000
156	D	161	ASP	-1	-0.887	-0.936	10.691	-0.231	-0.231	0.000	0.000	0.000	0.000
157	D	162	CYS	0	-0.091	-0.057	10.730	0.112	0.112	0.000	0.000	0.000	0.000
158	D	163	GLU	-1	-0.866	-0.906	10.383	-0.250	-0.250	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.003	-0.010	8.225	-0.211	-0.211	0.000	0.000	0.000	0.000
160	D	165	LYS	1	0.850	0.909	5.644	0.245	0.245	0.000	0.000	0.000	0.000
161	D	166	ILE	0	-0.029	-0.004	6.062	0.485	0.485	0.000	0.000	0.000	0.000
162	D	167	LEU	0	-0.008	-0.004	2.482	-5.530	-0.243	4.509	-2.217	-7.580	0.019
163	D	168	ASP	-1	-0.908	-0.983	1.661	2.559	-4.592	21.939	-7.944	-6.844	0.033
164	D	169	PHE	0	-0.002	0.004	2.676	-8.088	-6.926	2.127	1.070	-4.358	-0.004
165	D	170	GLY	0	0.021	-0.014	2.795	-5.997	-3.870	0.425	-1.045	-1.507	-0.012
166	D	171	LEU	0	-0.048	-0.019	2.595	-1.610	-0.134	0.874	-0.400	-1.950	0.001
167	D	172	ALA	0	-0.006	-0.003	5.576	0.113	0.113	0.000	0.000	0.000	0.000
168	D	173	ARG	1	0.967	0.981	8.581	-0.411	-0.411	0.000	0.000	0.000	0.000
169	D	174	HIS	0	-0.014	-0.009	11.003	-0.097	-0.097	0.000	0.000	0.000	0.000
170	D	175	THR	0	0.020	0.033	7.751	-0.222	-0.222	0.000	0.000	0.000	0.000
171	D	176	ASP	-1	-0.828	-0.914	10.794	0.947	0.947	0.000	0.000	0.000	0.000
172	D	177	ASP	-1	-0.879	-0.910	13.408	0.356	0.356	0.000	0.000	0.000	0.000
173	D	178	GLU	-1	-0.810	-0.875	15.182	0.249	0.249	0.000	0.000	0.000	0.000
174	D	179	MET	0	-0.029	-0.021	10.221	-0.023	-0.023	0.000	0.000	0.000	0.000
175	D	180	THR	0	-0.049	-0.026	14.833	0.009	0.009	0.000	0.000	0.000	0.000
176	D	181	GLY	0	-0.018	-0.002	17.705	-0.041	-0.041	0.000	0.000	0.000	0.000
177	D	182	TYR	0	-0.110	-0.082	16.452	-0.044	-0.044	0.000	0.000	0.000	0.000
178	D	183	VAL	0	-0.065	-0.031	13.140	-0.010	-0.010	0.000	0.000	0.000	0.000
179	D	184	ALA	0	-0.019	-0.007	13.942	-0.005	-0.005	0.000	0.000	0.000	0.000
180	D	185	THR	0	0.032	0.006	16.098	0.046	0.046	0.000	0.000	0.000	0.000
181	D	186	ARG	1	0.849	0.905	9.826	-1.083	-1.083	0.000	0.000	0.000	0.000
182	D	187	TRP	0	0.012	0.002	14.787	-0.009	-0.009	0.000	0.000	0.000	0.000
183	D	188	TYR	0	-0.029	-0.045	13.272	0.010	0.010	0.000	0.000	0.000	0.000
184	D	189	ARG	1	0.826	0.910	12.903	-1.059	-1.059	0.000	0.000	0.000	0.000
185	D	190	ALA	0	0.073	0.023	17.110	-0.074	-0.074	0.000	0.000	0.000	0.000
186	D	191	PRO	0	0.007	0.005	19.139	-0.021	-0.021	0.000	0.000	0.000	0.000
187	D	192	GLU	-1	-0.775	-0.884	19.946	0.492	0.492	0.000	0.000	0.000	0.000
188	D	193	ILE	0	-0.026	-0.006	15.123	-0.032	-0.032	0.000	0.000	0.000	0.000
189	D	194	MET	0	-0.054	0.004	18.642	0.035	0.035	0.000	0.000	0.000	0.000
190	D	195	LEU	0	-0.034	-0.027	21.005	-0.033	-0.033	0.000	0.000	0.000	0.000
191	D	196	ASN	0	0.022	-0.017	20.530	0.011	0.011	0.000	0.000	0.000	0.000
192	D	197	TRP	0	-0.028	-0.007	22.235	-0.009	-0.009	0.000	0.000	0.000	0.000
193	D	198	MET	0	-0.023	0.008	23.619	-0.029	-0.029	0.000	0.000	0.000	0.000
194	D	199	HIS	0	0.008	0.015	22.288	0.010	0.010	0.000	0.000	0.000	0.000
195	D	200	TYR	0	-0.005	0.004	14.771	0.030	0.030	0.000	0.000	0.000	0.000
196	D	201	ASN	0	0.067	0.043	17.857	0.012	0.012	0.000	0.000	0.000	0.000
197	D	202	GLN	0	0.058	-0.002	13.093	0.053	0.053	0.000	0.000	0.000	0.000
198	D	203	THR	0	-0.028	-0.017	14.512	0.117	0.117	0.000	0.000	0.000	0.000
199	D	204	VAL	0	-0.015	-0.005	13.503	0.027	0.027	0.000	0.000	0.000	0.000
200	D	205	ASP	-1	-0.697	-0.829	10.645	1.395	1.395	0.000	0.000	0.000	0.000
201	D	206	ILE	0	-0.021	-0.002	13.601	0.101	0.101	0.000	0.000	0.000	0.000
202	D	207	TRP	0	0.001	0.015	16.790	-0.052	-0.052	0.000	0.000	0.000	0.000
203	D	208	SER	0	-0.021	-0.022	14.099	-0.023	-0.023	0.000	0.000	0.000	0.000
204	D	209	VAL	0	0.013	0.008	14.458	0.044	0.044	0.000	0.000	0.000	0.000
205	D	210	GLY	0	0.031	0.020	16.657	-0.053	-0.053	0.000	0.000	0.000	0.000
206	D	211	CYS	0	-0.066	-0.039	18.287	-0.065	-0.065	0.000	0.000	0.000	0.000
207	D	212	ILE	0	-0.005	0.008	13.653	-0.038	-0.038	0.000	0.000	0.000	0.000
208	D	213	MET	0	0.034	0.025	16.714	-0.067	-0.067	0.000	0.000	0.000	0.000
209	D	214	ALA	0	-0.006	-0.006	18.855	-0.073	-0.073	0.000	0.000	0.000	0.000
210	D	215	GLU	-1	-0.844	-0.894	14.885	0.929	0.929	0.000	0.000	0.000	0.000
211	D	216	LEU	0	-0.019	-0.007	13.654	-0.045	-0.045	0.000	0.000	0.000	0.000
212	D	217	LEU	0	0.025	0.024	17.509	-0.068	-0.068	0.000	0.000	0.000	0.000
213	D	218	THR	0	-0.119	-0.067	21.019	-0.056	-0.056	0.000	0.000	0.000	0.000
214	D	219	GLY	0	0.032	0.026	18.320	-0.039	-0.039	0.000	0.000	0.000	0.000
215	D	220	ARG	1	0.939	0.958	19.203	-0.402	-0.402	0.000	0.000	0.000	0.000
216	D	221	THR	0	0.022	0.020	16.553	-0.006	-0.006	0.000	0.000	0.000	0.000
217	D	222	LEU	0	0.005	0.013	18.963	-0.060	-0.060	0.000	0.000	0.000	0.000
218	D	223	PHE	0	-0.007	-0.022	20.447	-0.059	-0.059	0.000	0.000	0.000	0.000
219	D	224	PRO	0	0.020	0.009	19.317	0.045	0.045	0.000	0.000	0.000	0.000
220	D	225	GLY	0	-0.017	-0.006	20.325	-0.046	-0.046	0.000	0.000	0.000	0.000
221	D	226	THR	0	-0.059	-0.047	20.082	0.037	0.037	0.000	0.000	0.000	0.000
222	D	227	ASP	-1	-0.897	-0.946	21.339	0.373	0.373	0.000	0.000	0.000	0.000
223	D	228	HIS	0	0.069	0.018	19.268	0.026	0.026	0.000	0.000	0.000	0.000
224	D	229	ILE	0	-0.017	0.002	23.424	0.001	0.001	0.000	0.000	0.000	0.000
225	D	230	ASP	-1	-0.811	-0.899	24.823	0.407	0.407	0.000	0.000	0.000	0.000
226	D	231	GLN	0	0.028	0.014	20.623	-0.002	-0.002	0.000	0.000	0.000	0.000
227	D	232	LEU	0	0.031	0.011	23.992	0.004	0.004	0.000	0.000	0.000	0.000
228	D	233	LYS	1	0.945	0.986	26.627	-0.321	-0.321	0.000	0.000	0.000	0.000
229	D	234	LEU	0	-0.047	-0.025	23.577	-0.023	-0.023	0.000	0.000	0.000	0.000
230	D	235	ILE	0	0.019	0.016	22.759	-0.009	-0.009	0.000	0.000	0.000	0.000
231	D	236	LEU	0	0.003	-0.016	26.766	-0.016	-0.016	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.896	0.965	29.742	-0.343	-0.343	0.000	0.000	0.000	0.000
233	D	238	LEU	0	0.019	0.018	26.720	-0.017	-0.017	0.000	0.000	0.000	0.000
234	D	239	VAL	0	-0.016	-0.019	26.677	-0.019	-0.019	0.000	0.000	0.000	0.000
235	D	240	GLY	0	0.017	0.016	30.140	-0.019	-0.019	0.000	0.000	0.000	0.000
236	D	241	THR	0	-0.037	-0.037	31.678	0.017	0.017	0.000	0.000	0.000	0.000
237	D	242	PRO	0	-0.007	-0.010	30.656	-0.005	-0.005	0.000	0.000	0.000	0.000
238	D	243	GLY	0	0.054	0.041	32.855	-0.014	-0.014	0.000	0.000	0.000	0.000
239	D	244	ALA	0	-0.003	-0.018	35.049	0.000	0.000	0.000	0.000	0.000	0.000
240	D	245	GLU	-1	-0.947	-0.986	33.228	0.188	0.188	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.042	0.032	28.173	-0.003	-0.003	0.000	0.000	0.000	0.000
242	D	247	LEU	0	0.045	0.010	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	248	LYS	1	0.882	0.943	34.071	-0.143	-0.143	0.000	0.000	0.000	0.000
244	D	249	LYS	1	0.835	0.912	29.115	-0.231	-0.231	0.000	0.000	0.000	0.000
245	D	250	ILE	0	-0.050	0.001	28.583	0.007	0.007	0.000	0.000	0.000	0.000
246	D	251	SER	0	0.017	0.004	28.686	-0.007	-0.007	0.000	0.000	0.000	0.000
247	D	252	SER	0	0.002	0.002	28.730	-0.014	-0.014	0.000	0.000	0.000	0.000
248	D	253	GLU	-1	-0.845	-0.941	30.760	0.153	0.153	0.000	0.000	0.000	0.000
249	D	254	SER	0	-0.045	-0.010	30.172	0.003	0.003	0.000	0.000	0.000	0.000
250	D	255	ALA	0	0.043	0.015	28.667	0.009	0.009	0.000	0.000	0.000	0.000
251	D	256	ARG	1	0.938	0.967	30.614	-0.159	-0.159	0.000	0.000	0.000	0.000
252	D	257	ASN	0	0.004	0.005	33.801	-0.003	-0.003	0.000	0.000	0.000	0.000
253	D	258	TYR	0	-0.019	0.000	30.269	-0.001	-0.001	0.000	0.000	0.000	0.000
254	D	259	ILE	0	0.030	0.005	30.064	0.003	0.003	0.000	0.000	0.000	0.000
255	D	260	GLN	0	-0.041	-0.021	33.877	0.001	0.001	0.000	0.000	0.000	0.000
256	D	261	SER	0	-0.067	-0.036	36.315	-0.011	-0.011	0.000	0.000	0.000	0.000
257	D	262	LEU	0	-0.030	0.005	33.138	-0.002	-0.002	0.000	0.000	0.000	0.000
258	D	263	THR	0	-0.032	-0.042	36.588	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	264	GLN	0	0.045	0.036	37.361	0.022	0.022	0.000	0.000	0.000	0.000
260	D	265	MET	0	0.005	0.011	32.864	-0.012	-0.012	0.000	0.000	0.000	0.000
261	D	266	PRO	0	-0.001	0.012	36.333	0.002	0.002	0.000	0.000	0.000	0.000
262	D	267	LYS	1	0.876	0.940	30.523	-0.301	-0.301	0.000	0.000	0.000	0.000
263	D	268	MET	0	-0.056	-0.015	32.559	-0.010	-0.010	0.000	0.000	0.000	0.000
264	D	269	ASN	0	0.035	0.014	33.693	0.020	0.020	0.000	0.000	0.000	0.000
265	D	270	PHE	0	0.053	0.014	26.914	0.003	0.003	0.000	0.000	0.000	0.000
266	D	271	ALA	0	0.027	0.020	30.715	0.008	0.008	0.000	0.000	0.000	0.000
267	D	272	ASN	0	-0.083	-0.050	32.971	-0.009	-0.009	0.000	0.000	0.000	0.000
268	D	273	VAL	0	-0.012	0.004	27.905	-0.003	-0.003	0.000	0.000	0.000	0.000
269	D	274	PHE	0	-0.039	-0.017	24.323	0.012	0.012	0.000	0.000	0.000	0.000
270	D	275	ILE	0	-0.002	-0.006	28.271	-0.014	-0.014	0.000	0.000	0.000	0.000
271	D	276	GLY	0	-0.028	-0.017	29.203	0.008	0.008	0.000	0.000	0.000	0.000
272	D	277	ALA	0	-0.012	0.008	26.437	-0.004	-0.004	0.000	0.000	0.000	0.000
273	D	278	ASN	0	0.011	-0.011	26.638	-0.025	-0.025	0.000	0.000	0.000	0.000
274	D	279	PRO	0	0.035	0.003	28.651	0.020	0.020	0.000	0.000	0.000	0.000
275	D	280	LEU	0	0.019	0.013	28.727	0.009	0.009	0.000	0.000	0.000	0.000
276	D	281	ALA	0	0.047	0.024	24.641	0.019	0.019	0.000	0.000	0.000	0.000
277	D	282	VAL	0	-0.035	-0.019	26.226	0.033	0.033	0.000	0.000	0.000	0.000
278	D	283	ASP	-1	-0.811	-0.893	28.694	0.281	0.281	0.000	0.000	0.000	0.000
279	D	284	LEU	0	0.009	0.008	22.148	0.007	0.007	0.000	0.000	0.000	0.000
280	D	285	LEU	0	0.026	-0.005	22.676	0.027	0.027	0.000	0.000	0.000	0.000
281	D	286	GLU	-1	-0.859	-0.926	25.414	0.321	0.321	0.000	0.000	0.000	0.000
282	D	287	LYS	1	0.836	0.910	25.362	-0.285	-0.285	0.000	0.000	0.000	0.000
283	D	288	MET	0	-0.009	0.006	20.587	0.024	0.024	0.000	0.000	0.000	0.000
284	D	289	LEU	0	-0.066	-0.025	21.884	0.036	0.036	0.000	0.000	0.000	0.000
285	D	290	VAL	0	0.007	0.015	24.172	-0.034	-0.034	0.000	0.000	0.000	0.000
286	D	291	LEU	0	0.017	-0.008	24.346	0.029	0.029	0.000	0.000	0.000	0.000
287	D	292	ASP	-1	-0.842	-0.918	25.163	0.271	0.271	0.000	0.000	0.000	0.000
288	D	293	SER	0	0.044	0.017	21.146	-0.010	-0.010	0.000	0.000	0.000	0.000
289	D	294	ASP	-1	-0.880	-0.932	22.661	0.247	0.247	0.000	0.000	0.000	0.000
290	D	295	LYS	1	0.819	0.906	25.212	-0.232	-0.232	0.000	0.000	0.000	0.000
291	D	296	ARG	1	0.694	0.844	19.233	-0.528	-0.528	0.000	0.000	0.000	0.000
292	D	297	ILE	0	0.010	0.020	21.136	-0.014	-0.014	0.000	0.000	0.000	0.000
293	D	298	THR	0	0.055	0.006	18.907	0.049	0.049	0.000	0.000	0.000	0.000
294	D	299	ALA	0	0.055	0.021	15.095	-0.008	-0.008	0.000	0.000	0.000	0.000
295	D	300	ALA	0	0.024	0.004	17.179	-0.017	-0.017	0.000	0.000	0.000	0.000
296	D	301	GLN	0	-0.004	-0.005	19.560	-0.004	-0.004	0.000	0.000	0.000	0.000
297	D	302	ALA	0	-0.021	-0.015	19.634	-0.024	-0.024	0.000	0.000	0.000	0.000
298	D	303	LEU	0	-0.014	-0.004	17.150	-0.005	-0.005	0.000	0.000	0.000	0.000
299	D	304	ALA	0	0.036	0.036	21.325	-0.029	-0.029	0.000	0.000	0.000	0.000
300	D	305	HIS	0	-0.104	-0.046	24.467	-0.022	-0.022	0.000	0.000	0.000	0.000
301	D	306	ALA	0	0.033	0.001	26.351	0.000	0.000	0.000	0.000	0.000	0.000
302	D	307	TYR	0	-0.102	-0.069	21.790	-0.003	-0.003	0.000	0.000	0.000	0.000
303	D	308	PHE	0	0.018	0.003	20.558	0.021	0.021	0.000	0.000	0.000	0.000
304	D	309	ALA	0	-0.023	0.002	24.810	-0.015	-0.015	0.000	0.000	0.000	0.000
305	D	310	GLN	0	-0.028	-0.015	24.797	-0.024	-0.024	0.000	0.000	0.000	0.000
306	D	311	TYR	0	-0.074	-0.060	20.144	-0.012	-0.012	0.000	0.000	0.000	0.000
307	D	312	HIS	0	-0.089	-0.055	22.804	-0.021	-0.021	0.000	0.000	0.000	0.000
308	D	313	ASP	-1	-0.815	-0.908	23.279	0.060	0.060	0.000	0.000	0.000	0.000
309	D	314	PRO	0	-0.091	-0.041	22.954	0.015	0.015	0.000	0.000	0.000	0.000
310	D	315	ASP	-1	-0.979	-0.976	23.460	0.065	0.065	0.000	0.000	0.000	0.000
311	D	316	ASP	-1	-0.899	-0.944	20.518	0.048	0.048	0.000	0.000	0.000	0.000
312	D	317	GLU	-1	-0.788	-0.873	18.146	0.335	0.335	0.000	0.000	0.000	0.000
313	D	318	PRO	0	-0.003	0.013	15.819	0.011	0.011	0.000	0.000	0.000	0.000
314	D	319	VAL	0	-0.028	-0.026	15.065	0.081	0.081	0.000	0.000	0.000	0.000
315	D	320	ALA	0	-0.013	-0.019	11.696	-0.037	-0.037	0.000	0.000	0.000	0.000
316	D	321	ASP	-1	-0.894	-0.933	13.731	-0.175	-0.175	0.000	0.000	0.000	0.000
317	D	322	PRO	0	-0.044	-0.040	14.324	-0.004	-0.004	0.000	0.000	0.000	0.000
318	D	323	TYR	0	0.017	0.015	7.236	-0.082	-0.082	0.000	0.000	0.000	0.000
319	D	324	ASP	-1	-0.869	-0.906	13.173	-0.340	-0.340	0.000	0.000	0.000	0.000
320	D	325	GLN	0	0.042	-0.001	10.264	-0.185	-0.185	0.000	0.000	0.000	0.000
321	D	326	SER	0	-0.025	-0.036	12.435	0.018	0.018	0.000	0.000	0.000	0.000
322	D	327	PHE	0	-0.045	-0.024	8.421	0.045	0.045	0.000	0.000	0.000	0.000
323	D	328	GLU	-1	-0.691	-0.817	9.352	-0.588	-0.588	0.000	0.000	0.000	0.000
324	D	329	SER	0	-0.010	-0.004	13.638	0.051	0.051	0.000	0.000	0.000	0.000
325	D	330	ARG	1	0.875	0.961	16.347	0.409	0.409	0.000	0.000	0.000	0.000
326	D	331	ASP	-1	-0.901	-0.943	17.233	-0.190	-0.190	0.000	0.000	0.000	0.000
327	D	332	LEU	0	-0.038	-0.022	17.069	0.009	0.009	0.000	0.000	0.000	0.000
328	D	333	LEU	0	0.002	-0.005	19.628	0.013	0.013	0.000	0.000	0.000	0.000
329	D	334	ILE	0	-0.041	-0.028	18.453	-0.041	-0.041	0.000	0.000	0.000	0.000
330	D	335	ASP	-1	-0.839	-0.928	18.365	-0.387	-0.387	0.000	0.000	0.000	0.000
331	D	336	GLU	-1	-0.870	-0.928	19.747	-0.334	-0.334	0.000	0.000	0.000	0.000
332	D	337	TRP	0	-0.033	-0.018	13.664	-0.080	-0.080	0.000	0.000	0.000	0.000
333	D	338	LYS	1	0.937	0.991	14.714	0.322	0.322	0.000	0.000	0.000	0.000
334	D	339	SER	0	0.032	0.000	16.114	-0.066	-0.066	0.000	0.000	0.000	0.000
335	D	340	LEU	0	-0.018	-0.004	14.664	-0.033	-0.033	0.000	0.000	0.000	0.000
336	D	341	THR	0	-0.039	-0.038	10.512	-0.124	-0.124	0.000	0.000	0.000	0.000
337	D	342	TYR	0	0.019	-0.001	12.994	-0.095	-0.095	0.000	0.000	0.000	0.000
338	D	343	ASP	-1	-0.875	-0.935	15.655	-0.614	-0.614	0.000	0.000	0.000	0.000
339	D	344	GLU	-1	-0.909	-0.950	11.095	-0.957	-0.957	0.000	0.000	0.000	0.000
340	D	345	VAL	0	-0.025	-0.003	10.581	-0.102	-0.102	0.000	0.000	0.000	0.000
341	D	346	ILE	0	-0.032	-0.015	12.793	0.007	0.007	0.000	0.000	0.000	0.000
342	D	347	SER	0	-0.052	-0.021	15.481	0.022	0.022	0.000	0.000	0.000	0.000
343	D	348	PHE	0	-0.025	-0.004	10.611	-0.008	-0.008	0.000	0.000	0.000	0.000
344	D	349	VAL	0	-0.014	-0.005	13.954	0.059	0.059	0.000	0.000	0.000	0.000
345	D	350	PRO	0	-0.087	-0.049	12.819	-0.042	-0.042	0.000	0.000	0.000	0.000
346	D	351	PRO	-1	-0.935	-0.948	11.162	-0.729	-0.729	0.000	0.000	0.000	0.000

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