FMO DATABASE

FMODB ID: PG21X

Calculation Name: 4KIQ-D-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: D

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5790852.246075
FMO2-HF: Nuclear repulsion	5650549.105656
FMO2-HF: Total energy	-140303.140419
FMO2-MP2: Total energy	-140712.640359

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.
-114.629	-74.322	82.407	-36.137	-86.578	0.068

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.
-114.629	-74.322	82.407	-36.137	-86.578	-0.068

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 : -0.069 / q_NPA : -0.038

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	15.517	0.677	0.677	0.000	0.000	0.000	0.000
2	D	7	THR	0	0.046	0.051	18.562	0.001	0.001	0.000	0.000	0.000	0.000
3	D	8	PHE	0	0.059	0.023	13.033	-0.046	-0.046	0.000	0.000	0.000	0.000
4	D	9	TYR	0	-0.028	-0.012	14.168	0.093	0.093	0.000	0.000	0.000	0.000
5	D	10	ARG	1	0.935	0.978	15.856	0.235	0.235	0.000	0.000	0.000	0.000
6	D	11	GLN	0	0.050	0.011	14.642	-0.032	-0.032	0.000	0.000	0.000	0.000
7	D	12	GLU	-1	-0.956	-0.972	16.028	-0.001	-0.001	0.000	0.000	0.000	0.000
8	D	13	LEU	0	-0.002	-0.007	11.522	0.029	0.029	0.000	0.000	0.000	0.000
9	D	14	ASN	0	-0.012	-0.023	8.765	0.006	0.006	0.000	0.000	0.000	0.000
10	D	15	LYS	1	0.948	0.981	12.868	-0.079	-0.079	0.000	0.000	0.000	0.000
11	D	16	THR	0	0.002	0.008	12.201	-0.049	-0.049	0.000	0.000	0.000	0.000
12	D	17	ILE	0	0.030	0.013	15.029	0.007	0.007	0.000	0.000	0.000	0.000
13	D	18	TRP	0	0.015	0.011	6.612	-0.090	-0.090	0.000	0.000	0.000	0.000
14	D	19	GLU	-1	-0.928	-0.983	12.689	-0.397	-0.397	0.000	0.000	0.000	0.000
15	D	20	VAL	0	0.014	0.009	9.563	-0.122	-0.122	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.031	-0.015	11.271	0.114	0.114	0.000	0.000	0.000	0.000
17	D	22	GLU	-1	-0.854	-0.953	13.809	-0.435	-0.435	0.000	0.000	0.000	0.000
18	D	23	ARG	1	0.810	0.907	12.203	1.339	1.339	0.000	0.000	0.000	0.000
19	D	24	TYR	0	-0.055	-0.033	9.289	-0.077	-0.077	0.000	0.000	0.000	0.000
20	D	25	GLN	0	0.013	0.003	12.198	0.162	0.162	0.000	0.000	0.000	0.000
21	D	26	ASN	0	-0.016	-0.021	12.912	-0.023	-0.023	0.000	0.000	0.000	0.000
22	D	27	LEU	0	0.016	0.025	9.632	0.042	0.042	0.000	0.000	0.000	0.000
23	D	28	SER	0	-0.015	-0.005	9.717	0.075	0.075	0.000	0.000	0.000	0.000
24	D	29	PRO	0	-0.003	-0.017	6.906	0.211	0.211	0.000	0.000	0.000	0.000
25	D	30	VAL	0	0.034	0.018	2.431	-2.820	-0.194	0.880	-1.000	-2.506	0.005
26	D	31	GLY	0	-0.010	0.011	2.383	-2.529	-1.445	2.461	-1.321	-2.224	-0.020
27	D	32	SER	0	-0.042	-0.024	3.281	0.155	0.834	0.128	-0.132	-0.675	-0.001
28	D	33	GLY	0	0.044	0.008	2.507	-3.528	-2.800	2.612	-1.221	-2.118	-0.011
29	D	34	ALA	0	0.010	0.016	3.424	1.650	1.473	0.075	0.664	-0.562	0.000
30	D	35	TYR	0	-0.020	-0.021	5.650	-0.478	-0.478	0.000	0.000	0.000	0.000
31	D	36	GLY	0	0.059	0.023	7.373	-0.767	-0.767	0.000	0.000	0.000	0.000
32	D	37	SER	0	-0.040	-0.013	5.387	1.078	1.078	0.000	0.000	0.000	0.000
33	D	38	VAL	0	0.036	0.018	2.490	-5.613	-1.638	1.860	-1.428	-4.407	0.014
34	D	39	CYS	0	-0.062	-0.009	4.458	-1.047	-0.799	-0.001	-0.018	-0.230	0.000
35	D	40	ALA	0	0.035	0.027	5.781	-0.230	-0.230	0.000	0.000	0.000	0.000
36	D	41	ALA	0	0.000	-0.007	7.767	-0.060	-0.060	0.000	0.000	0.000	0.000
37	D	42	PHE	0	-0.018	-0.004	9.890	-0.202	-0.202	0.000	0.000	0.000	0.000
38	D	43	ASP	-1	-0.728	-0.846	10.235	-1.276	-1.276	0.000	0.000	0.000	0.000
39	D	44	THR	0	-0.039	-0.038	12.167	0.069	0.069	0.000	0.000	0.000	0.000
40	D	45	LYS	1	0.913	0.971	14.645	0.919	0.919	0.000	0.000	0.000	0.000
41	D	46	THR	0	-0.028	-0.033	12.576	0.040	0.040	0.000	0.000	0.000	0.000
42	D	47	GLY	0	0.007	0.017	14.963	0.056	0.056	0.000	0.000	0.000	0.000
43	D	48	LEU	0	0.004	0.014	9.999	0.026	0.026	0.000	0.000	0.000	0.000
44	D	49	ARG	1	0.957	0.979	7.593	0.950	0.950	0.000	0.000	0.000	0.000
45	D	50	VAL	0	-0.011	-0.018	5.887	-0.375	-0.375	0.000	0.000	0.000	0.000
46	D	51	ALA	0	0.001	0.008	2.658	-0.637	1.647	1.265	-1.009	-2.540	0.008
47	D	52	VAL	0	-0.003	-0.005	2.776	-4.936	-3.359	0.750	-0.786	-1.542	-0.009
48	D	53	LYS	1	0.819	0.898	2.531	-5.027	-1.096	3.998	-2.120	-5.809	0.018
49	D	54	LYS	1	0.869	0.956	3.669	-1.042	-0.949	0.009	0.085	-0.187	0.000
50	D	55	LEU	0	-0.007	-0.008	5.553	0.688	0.688	0.000	0.000	0.000	0.000
51	D	56	SER	0	-0.025	-0.020	8.191	0.019	0.019	0.000	0.000	0.000	0.000
52	D	57	ARG	1	0.875	0.936	11.638	-0.059	-0.059	0.000	0.000	0.000	0.000
53	D	58	PRO	0	0.056	0.045	10.893	0.051	0.051	0.000	0.000	0.000	0.000
54	D	59	PHE	0	0.069	0.017	12.717	-0.017	-0.017	0.000	0.000	0.000	0.000
55	D	60	GLN	0	0.000	0.013	16.070	0.081	0.081	0.000	0.000	0.000	0.000
56	D	61	SER	0	0.023	-0.002	17.008	0.032	0.032	0.000	0.000	0.000	0.000
57	D	62	ILE	0	0.083	0.040	16.662	-0.064	-0.064	0.000	0.000	0.000	0.000
58	D	63	ILE	0	0.035	0.019	13.232	-0.079	-0.079	0.000	0.000	0.000	0.000
59	D	64	HIS	0	-0.088	-0.041	12.526	-0.008	-0.008	0.000	0.000	0.000	0.000
60	D	65	ALA	0	0.062	0.043	11.829	-0.185	-0.185	0.000	0.000	0.000	0.000
61	D	66	LYS	1	0.851	0.944	11.431	0.266	0.266	0.000	0.000	0.000	0.000
62	D	67	ARG	1	0.778	0.852	8.402	-0.159	-0.159	0.000	0.000	0.000	0.000
63	D	68	THR	0	-0.045	-0.033	6.983	-0.523	-0.523	0.000	0.000	0.000	0.000
64	D	69	TYR	0	0.012	0.023	7.613	-0.441	-0.441	0.000	0.000	0.000	0.000
65	D	70	ARG	1	0.808	0.862	5.091	0.660	0.660	0.000	0.000	0.000	0.000
66	D	71	GLU	-1	-0.777	-0.870	1.776	-25.075	-29.599	18.149	-6.065	-7.560	-0.067
67	D	72	LEU	0	-0.011	-0.001	3.292	-1.457	-0.575	0.059	-0.402	-0.539	-0.004
68	D	73	ARG	1	0.880	0.933	5.853	1.211	1.211	0.000	0.000	0.000	0.000
69	D	74	LEU	0	-0.002	0.008	2.632	-0.849	0.137	0.598	-0.295	-1.289	-0.001
70	D	75	LEU	0	-0.034	-0.023	2.035	-1.954	-0.246	4.946	-1.343	-5.310	0.001
71	D	76	LYS	1	0.792	0.886	4.473	1.529	1.620	0.000	-0.024	-0.068	0.000
72	D	77	HIS	0	-0.047	-0.014	7.572	0.103	0.103	0.000	0.000	0.000	0.000
73	D	78	MET	0	-0.066	-0.023	4.971	0.262	0.262	0.000	0.000	0.000	0.000
74	D	79	LYS	1	0.936	0.964	7.678	0.672	0.672	0.000	0.000	0.000	0.000
75	D	80	HIS	0	0.089	0.041	9.827	0.100	0.100	0.000	0.000	0.000	0.000
76	D	81	GLU	-1	-0.841	-0.918	10.232	0.073	0.073	0.000	0.000	0.000	0.000
77	D	82	ASN	0	-0.016	0.001	10.709	-0.164	-0.164	0.000	0.000	0.000	0.000
78	D	83	VAL	0	-0.032	-0.009	5.687	0.698	0.698	0.000	0.000	0.000	0.000
79	D	84	ILE	0	-0.081	-0.020	2.559	-4.963	-1.988	1.475	-1.154	-3.296	0.013
80	D	85	GLY	0	0.079	0.037	4.921	-0.163	0.051	-0.001	-0.006	-0.207	0.000
81	D	86	LEU	0	-0.062	-0.032	5.019	-0.971	-0.971	0.000	0.000	0.000	0.000
82	D	87	LEU	0	-0.023	-0.019	6.306	0.383	0.383	0.000	0.000	0.000	0.000
83	D	88	ASP	-1	-0.854	-0.936	7.077	-1.192	-1.192	0.000	0.000	0.000	0.000
84	D	89	VAL	0	-0.002	0.013	6.728	-0.704	-0.704	0.000	0.000	0.000	0.000
85	D	90	PHE	0	-0.031	-0.002	7.972	0.380	0.380	0.000	0.000	0.000	0.000
86	D	91	THR	0	0.019	-0.021	10.122	-0.040	-0.040	0.000	0.000	0.000	0.000
87	D	92	PRO	0	0.010	0.013	12.891	0.032	0.032	0.000	0.000	0.000	0.000
88	D	93	ALA	0	-0.049	-0.006	15.595	0.078	0.078	0.000	0.000	0.000	0.000
89	D	94	ARG	1	0.955	0.966	17.883	0.381	0.381	0.000	0.000	0.000	0.000
90	D	95	SER	0	-0.006	-0.012	20.402	0.013	0.013	0.000	0.000	0.000	0.000
91	D	96	LEU	0	0.064	0.033	19.156	-0.028	-0.028	0.000	0.000	0.000	0.000
92	D	97	GLU	-1	-0.950	-0.974	20.337	-0.337	-0.337	0.000	0.000	0.000	0.000
93	D	98	GLU	-1	-0.940	-0.972	20.780	-0.322	-0.322	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.122	-0.040	12.541	-0.030	-0.030	0.000	0.000	0.000	0.000
95	D	100	ASN	0	-0.006	-0.025	16.073	0.007	0.007	0.000	0.000	0.000	0.000
96	D	101	ASP	-1	-0.943	-0.964	12.206	-0.457	-0.457	0.000	0.000	0.000	0.000
97	D	102	VAL	0	0.019	0.003	7.312	-0.031	-0.031	0.000	0.000	0.000	0.000
98	D	103	TYR	0	0.026	0.015	6.375	0.322	0.322	0.000	0.000	0.000	0.000
99	D	104	LEU	0	0.013	0.009	2.181	-1.515	-0.402	1.826	-0.632	-2.307	-0.001
100	D	105	VAL	0	0.017	0.010	2.585	-2.840	-1.335	0.998	-0.907	-1.595	-0.013
101	D	106	THR	0	0.069	0.045	2.208	-11.474	-7.455	5.968	-2.913	-7.075	-0.025
102	D	107	HIS	0	0.085	0.033	3.739	0.111	0.538	-0.001	0.021	-0.447	0.000
103	D	108	LEU	0	-0.018	-0.010	2.625	-7.342	-3.418	1.501	-1.695	-3.729	0.005
104	D	109	MET	0	-0.005	0.005	2.522	-6.292	-4.545	2.479	-1.013	-3.214	-0.021
105	D	110	GLY	0	-0.006	-0.024	3.151	1.176	1.586	0.008	-0.106	-0.313	0.000
106	D	111	ALA	0	-0.040	-0.001	2.908	-0.582	0.375	0.138	-0.322	-0.772	-0.002
107	D	112	ASP	-1	-0.817	-0.898	3.399	1.806	3.893	0.203	-0.681	-1.609	-0.001
108	D	113	LEU	0	0.060	0.011	4.420	-0.579	-0.381	0.003	-0.041	-0.159	0.000
109	D	114	ASN	0	-0.029	-0.022	7.315	-0.277	-0.277	0.000	0.000	0.000	0.000
110	D	115	ASN	0	-0.091	-0.053	5.727	-0.668	-0.668	0.000	0.000	0.000	0.000
111	D	116	ILE	0	-0.007	0.016	7.929	-0.159	-0.159	0.000	0.000	0.000	0.000
112	D	117	VAL	0	0.030	0.042	10.089	-0.077	-0.077	0.000	0.000	0.000	0.000
113	D	118	LYS	1	0.932	0.959	11.361	-0.810	-0.810	0.000	0.000	0.000	0.000
114	D	119	CYS	0	-0.060	-0.024	13.225	-0.071	-0.071	0.000	0.000	0.000	0.000
115	D	120	GLN	0	-0.049	-0.020	13.952	-0.118	-0.118	0.000	0.000	0.000	0.000
116	D	121	LYS	1	0.862	0.926	17.073	-0.342	-0.342	0.000	0.000	0.000	0.000
117	D	122	LEU	0	0.026	0.028	14.311	-0.022	-0.022	0.000	0.000	0.000	0.000
118	D	123	THR	0	-0.016	-0.014	18.862	0.005	0.005	0.000	0.000	0.000	0.000
119	D	124	ASP	-1	-0.753	-0.882	20.293	0.332	0.332	0.000	0.000	0.000	0.000
120	D	125	ASP	-1	-0.857	-0.912	21.185	0.209	0.209	0.000	0.000	0.000	0.000
121	D	126	HIS	0	0.051	0.032	13.247	0.019	0.019	0.000	0.000	0.000	0.000
122	D	127	VAL	0	-0.027	-0.031	16.729	0.047	0.047	0.000	0.000	0.000	0.000
123	D	128	GLN	0	-0.024	-0.011	17.924	0.048	0.048	0.000	0.000	0.000	0.000
124	D	129	PHE	0	0.056	0.039	14.579	0.071	0.071	0.000	0.000	0.000	0.000
125	D	130	LEU	0	-0.023	-0.010	11.442	0.056	0.056	0.000	0.000	0.000	0.000
126	D	131	ILE	0	-0.011	-0.026	14.577	0.153	0.153	0.000	0.000	0.000	0.000
127	D	132	TYR	0	-0.011	-0.013	17.056	0.096	0.096	0.000	0.000	0.000	0.000
128	D	133	GLN	0	0.015	-0.002	12.622	-0.017	-0.017	0.000	0.000	0.000	0.000
129	D	134	ILE	0	-0.038	-0.009	12.069	0.136	0.136	0.000	0.000	0.000	0.000
130	D	135	LEU	0	-0.002	-0.010	12.563	0.118	0.118	0.000	0.000	0.000	0.000
131	D	136	ARG	1	0.845	0.925	14.718	-0.226	-0.226	0.000	0.000	0.000	0.000
132	D	137	GLY	0	0.016	0.000	10.841	-0.078	-0.078	0.000	0.000	0.000	0.000
133	D	138	LEU	0	-0.026	-0.032	9.499	0.037	0.037	0.000	0.000	0.000	0.000
134	D	139	LYS	1	0.873	0.946	11.260	-0.383	-0.383	0.000	0.000	0.000	0.000
135	D	140	TYR	0	0.028	0.031	8.986	-0.107	-0.107	0.000	0.000	0.000	0.000
136	D	141	ILE	0	0.005	0.002	6.313	-0.111	-0.111	0.000	0.000	0.000	0.000
137	D	142	HIS	0	-0.075	-0.059	9.053	-0.256	-0.256	0.000	0.000	0.000	0.000
138	D	143	SER	0	-0.047	-0.012	11.994	-0.115	-0.115	0.000	0.000	0.000	0.000
139	D	144	ALA	0	0.005	0.009	9.869	-0.069	-0.069	0.000	0.000	0.000	0.000
140	D	145	ASP	-1	-0.967	-0.983	11.779	-0.057	-0.057	0.000	0.000	0.000	0.000
141	D	146	ILE	0	-0.037	0.007	5.804	-0.133	-0.133	0.000	0.000	0.000	0.000
142	D	147	ILE	0	0.005	-0.014	8.727	0.165	0.165	0.000	0.000	0.000	0.000
143	D	148	HIS	0	-0.051	-0.038	6.332	-1.539	-1.539	0.000	0.000	0.000	0.000
144	D	149	ARG	1	0.874	0.925	7.783	-0.520	-0.520	0.000	0.000	0.000	0.000
145	D	150	ASP	-1	-0.863	-0.927	8.966	2.044	2.044	0.000	0.000	0.000	0.000
146	D	151	LEU	0	0.052	0.037	9.135	0.534	0.534	0.000	0.000	0.000	0.000
147	D	152	LYS	1	0.871	0.928	7.634	-3.190	-3.190	0.000	0.000	0.000	0.000
148	D	153	PRO	0	0.063	0.026	10.155	0.504	0.504	0.000	0.000	0.000	0.000
149	D	154	SER	0	0.006	-0.009	5.078	-0.150	-0.150	0.000	0.000	0.000	0.000
150	D	155	ASN	0	-0.051	-0.017	5.383	-0.227	-0.227	0.000	0.000	0.000	0.000
151	D	156	LEU	0	0.014	0.020	6.999	0.844	0.844	0.000	0.000	0.000	0.000
152	D	157	ALA	0	0.002	0.008	2.771	-1.500	-0.498	0.666	-0.468	-1.200	0.003
153	D	158	VAL	0	-0.016	-0.028	4.465	-0.188	0.059	0.000	-0.018	-0.229	0.000
154	D	159	ASN	0	-0.032	-0.016	5.500	-0.973	-0.973	0.000	0.000	0.000	0.000
155	D	160	GLU	-1	-0.989	-1.000	8.036	-0.121	-0.121	0.000	0.000	0.000	0.000
156	D	161	ASP	-1	-0.887	-0.935	10.713	-0.234	-0.234	0.000	0.000	0.000	0.000
157	D	162	CYS	0	-0.087	-0.053	10.779	0.112	0.112	0.000	0.000	0.000	0.000
158	D	163	GLU	-1	-0.874	-0.910	10.423	-0.283	-0.283	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.002	-0.012	8.242	-0.204	-0.204	0.000	0.000	0.000	0.000
160	D	165	LYS	1	0.854	0.913	5.670	0.389	0.389	0.000	0.000	0.000	0.000
161	D	166	ILE	0	-0.031	-0.003	6.069	0.528	0.528	0.000	0.000	0.000	0.000
162	D	167	LEU	0	-0.006	0.001	2.481	-5.746	-0.299	4.414	-2.282	-7.579	0.021
163	D	168	ASP	-1	-0.901	-0.976	1.694	2.751	-3.090	19.850	-7.088	-6.921	0.033
164	D	169	PHE	0	0.035	0.018	2.673	-7.923	-6.852	2.190	1.101	-4.362	-0.004
165	D	170	GLY	0	0.031	-0.007	2.830	-5.486	-3.466	0.384	-0.984	-1.421	-0.011
166	D	171	LEU	0	-0.026	-0.003	2.333	-1.413	-0.819	2.517	-0.534	-2.577	0.002
167	D	172	ALA	0	0.024	0.008	5.421	0.886	0.886	0.000	0.000	0.000	0.000
168	D	173	ARG	1	0.814	0.915	5.204	-3.219	-3.219	0.000	0.000	0.000	0.000
169	D	174	HIS	0	0.025	0.017	10.382	-0.019	-0.019	0.000	0.000	0.000	0.000
170	D	175	THR	0	-0.017	-0.034	12.228	-0.064	-0.064	0.000	0.000	0.000	0.000
171	D	176	ASP	-1	-0.823	-0.893	9.076	-0.283	-0.283	0.000	0.000	0.000	0.000
172	D	177	ASP	-1	-0.861	-0.910	11.584	0.397	0.397	0.000	0.000	0.000	0.000
173	D	178	GLU	-1	-0.857	-0.922	14.372	0.339	0.339	0.000	0.000	0.000	0.000
174	D	179	MET	0	0.010	0.021	16.668	0.085	0.085	0.000	0.000	0.000	0.000
175	D	180	THR	0	-0.004	-0.009	13.485	0.005	0.005	0.000	0.000	0.000	0.000
176	D	181	GLY	0	-0.025	-0.021	15.164	0.078	0.078	0.000	0.000	0.000	0.000
177	D	182	TYR	0	-0.025	-0.025	16.156	0.011	0.011	0.000	0.000	0.000	0.000
178	D	183	VAL	0	-0.047	-0.029	16.387	-0.004	-0.004	0.000	0.000	0.000	0.000
179	D	184	ALA	0	0.003	0.007	13.372	-0.010	-0.010	0.000	0.000	0.000	0.000
180	D	185	THR	0	0.042	0.033	14.794	0.147	0.147	0.000	0.000	0.000	0.000
181	D	186	ARG	1	0.796	0.867	9.878	-1.135	-1.135	0.000	0.000	0.000	0.000
182	D	187	TRP	0	0.002	-0.003	14.791	-0.004	-0.004	0.000	0.000	0.000	0.000
183	D	188	TYR	0	-0.026	-0.038	13.286	0.009	0.009	0.000	0.000	0.000	0.000
184	D	189	ARG	1	0.867	0.950	12.929	-1.099	-1.099	0.000	0.000	0.000	0.000
185	D	190	ALA	0	0.081	0.027	17.138	-0.075	-0.075	0.000	0.000	0.000	0.000
186	D	191	PRO	0	0.002	0.001	19.168	-0.021	-0.021	0.000	0.000	0.000	0.000
187	D	192	GLU	-1	-0.772	-0.886	19.970	0.507	0.507	0.000	0.000	0.000	0.000
188	D	193	ILE	0	-0.015	0.003	15.155	-0.030	-0.030	0.000	0.000	0.000	0.000
189	D	194	MET	0	-0.058	-0.001	18.667	0.038	0.038	0.000	0.000	0.000	0.000
190	D	195	LEU	0	-0.044	-0.034	21.027	-0.033	-0.033	0.000	0.000	0.000	0.000
191	D	196	ASN	0	-0.006	-0.038	20.555	0.019	0.019	0.000	0.000	0.000	0.000
192	D	197	TRP	0	-0.004	0.007	22.270	-0.009	-0.009	0.000	0.000	0.000	0.000
193	D	198	MET	0	-0.033	0.002	23.694	-0.030	-0.030	0.000	0.000	0.000	0.000
194	D	199	HIS	0	0.020	0.021	22.305	0.010	0.010	0.000	0.000	0.000	0.000
195	D	200	TYR	0	0.001	0.002	14.798	0.034	0.034	0.000	0.000	0.000	0.000
196	D	201	ASN	0	0.068	0.046	17.882	0.011	0.011	0.000	0.000	0.000	0.000
197	D	202	GLN	0	0.059	-0.001	13.216	0.061	0.061	0.000	0.000	0.000	0.000
198	D	203	THR	0	-0.034	-0.023	14.522	0.121	0.121	0.000	0.000	0.000	0.000
199	D	204	VAL	0	-0.008	-0.002	13.542	0.031	0.031	0.000	0.000	0.000	0.000
200	D	205	ASP	-1	-0.703	-0.835	10.657	1.437	1.437	0.000	0.000	0.000	0.000
201	D	206	ILE	0	-0.022	-0.003	13.617	0.106	0.106	0.000	0.000	0.000	0.000
202	D	207	TRP	0	0.005	0.017	16.800	-0.054	-0.054	0.000	0.000	0.000	0.000
203	D	208	SER	0	-0.025	-0.025	14.142	-0.020	-0.020	0.000	0.000	0.000	0.000
204	D	209	VAL	0	0.008	0.006	14.510	0.049	0.049	0.000	0.000	0.000	0.000
205	D	210	GLY	0	0.041	0.022	16.667	-0.053	-0.053	0.000	0.000	0.000	0.000
206	D	211	CYS	0	-0.071	-0.039	18.273	-0.064	-0.064	0.000	0.000	0.000	0.000
207	D	212	ILE	0	-0.005	0.007	13.670	-0.035	-0.035	0.000	0.000	0.000	0.000
208	D	213	MET	0	0.034	0.029	16.730	-0.065	-0.065	0.000	0.000	0.000	0.000
209	D	214	ALA	0	-0.005	-0.005	18.875	-0.073	-0.073	0.000	0.000	0.000	0.000
210	D	215	GLU	-1	-0.851	-0.900	14.887	0.986	0.986	0.000	0.000	0.000	0.000
211	D	216	LEU	0	-0.023	-0.011	13.701	-0.044	-0.044	0.000	0.000	0.000	0.000
212	D	217	LEU	0	0.027	0.026	17.546	-0.068	-0.068	0.000	0.000	0.000	0.000
213	D	218	THR	0	-0.116	-0.068	21.107	-0.057	-0.057	0.000	0.000	0.000	0.000
214	D	219	GLY	0	0.040	0.030	18.347	-0.041	-0.041	0.000	0.000	0.000	0.000
215	D	220	ARG	1	0.935	0.956	19.224	-0.425	-0.425	0.000	0.000	0.000	0.000
216	D	221	THR	0	0.023	0.020	16.526	-0.007	-0.007	0.000	0.000	0.000	0.000
217	D	222	LEU	0	0.004	0.012	18.966	-0.062	-0.062	0.000	0.000	0.000	0.000
218	D	223	PHE	0	-0.005	-0.019	20.480	-0.062	-0.062	0.000	0.000	0.000	0.000
219	D	224	PRO	0	0.021	0.009	19.309	0.048	0.048	0.000	0.000	0.000	0.000
220	D	225	GLY	0	-0.013	-0.003	20.328	-0.048	-0.048	0.000	0.000	0.000	0.000
221	D	226	THR	0	-0.060	-0.043	20.086	0.039	0.039	0.000	0.000	0.000	0.000
222	D	227	ASP	-1	-0.917	-0.955	21.357	0.397	0.397	0.000	0.000	0.000	0.000
223	D	228	HIS	0	0.052	0.017	19.282	0.030	0.030	0.000	0.000	0.000	0.000
224	D	229	ILE	0	-0.013	0.004	23.443	0.001	0.001	0.000	0.000	0.000	0.000
225	D	230	ASP	-1	-0.806	-0.902	24.826	0.430	0.430	0.000	0.000	0.000	0.000
226	D	231	GLN	0	0.030	0.013	20.629	0.001	0.001	0.000	0.000	0.000	0.000
227	D	232	LEU	0	0.029	0.011	23.974	0.004	0.004	0.000	0.000	0.000	0.000
228	D	233	LYS	1	0.945	0.985	26.610	-0.339	-0.339	0.000	0.000	0.000	0.000
229	D	234	LEU	0	-0.050	-0.025	23.608	-0.024	-0.024	0.000	0.000	0.000	0.000
230	D	235	ILE	0	0.020	0.015	22.761	-0.010	-0.010	0.000	0.000	0.000	0.000
231	D	236	LEU	0	0.004	-0.014	26.751	-0.017	-0.017	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.895	0.967	29.757	-0.360	-0.360	0.000	0.000	0.000	0.000
233	D	238	LEU	0	0.016	0.017	26.750	-0.018	-0.018	0.000	0.000	0.000	0.000
234	D	239	VAL	0	-0.011	-0.018	26.711	-0.020	-0.020	0.000	0.000	0.000	0.000
235	D	240	GLY	0	0.018	0.017	30.162	-0.020	-0.020	0.000	0.000	0.000	0.000
236	D	241	THR	0	-0.038	-0.038	31.705	0.018	0.018	0.000	0.000	0.000	0.000
237	D	242	PRO	0	-0.008	-0.010	30.694	-0.006	-0.006	0.000	0.000	0.000	0.000
238	D	243	GLY	0	0.056	0.041	32.881	-0.014	-0.014	0.000	0.000	0.000	0.000
239	D	244	ALA	0	-0.004	-0.018	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	245	GLU	-1	-0.945	-0.985	33.260	0.190	0.190	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.040	0.030	28.198	-0.004	-0.004	0.000	0.000	0.000	0.000
242	D	247	LEU	0	0.041	0.007	31.939	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	248	LYS	1	0.878	0.939	34.097	-0.145	-0.145	0.000	0.000	0.000	0.000
244	D	249	LYS	1	0.874	0.947	29.152	-0.233	-0.233	0.000	0.000	0.000	0.000
245	D	250	ILE	0	-0.049	0.001	28.609	0.007	0.007	0.000	0.000	0.000	0.000
246	D	251	SER	0	0.019	0.005	28.697	-0.006	-0.006	0.000	0.000	0.000	0.000
247	D	252	SER	0	0.006	0.004	28.780	-0.015	-0.015	0.000	0.000	0.000	0.000
248	D	253	GLU	-1	-0.848	-0.942	30.798	0.158	0.158	0.000	0.000	0.000	0.000
249	D	254	SER	0	-0.048	-0.010	30.115	0.002	0.002	0.000	0.000	0.000	0.000
250	D	255	ALA	0	0.037	0.013	28.703	0.009	0.009	0.000	0.000	0.000	0.000
251	D	256	ARG	1	0.945	0.972	30.643	-0.162	-0.162	0.000	0.000	0.000	0.000
252	D	257	ASN	0	0.002	0.003	33.833	-0.003	-0.003	0.000	0.000	0.000	0.000
253	D	258	TYR	0	-0.019	-0.001	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
254	D	259	ILE	0	0.030	0.004	30.100	0.004	0.004	0.000	0.000	0.000	0.000
255	D	260	GLN	0	-0.038	-0.020	33.902	0.001	0.001	0.000	0.000	0.000	0.000
256	D	261	SER	0	-0.067	-0.032	36.316	-0.012	-0.012	0.000	0.000	0.000	0.000
257	D	262	LEU	0	-0.032	0.002	33.182	-0.001	-0.001	0.000	0.000	0.000	0.000
258	D	263	THR	0	-0.033	-0.041	36.618	-0.002	-0.002	0.000	0.000	0.000	0.000
259	D	264	GLN	0	0.048	0.038	37.345	0.023	0.023	0.000	0.000	0.000	0.000
260	D	265	MET	0	0.005	0.010	32.850	-0.012	-0.012	0.000	0.000	0.000	0.000
261	D	266	PRO	0	-0.003	0.010	36.359	0.002	0.002	0.000	0.000	0.000	0.000
262	D	267	LYS	1	0.885	0.950	30.588	-0.310	-0.310	0.000	0.000	0.000	0.000
263	D	268	MET	0	-0.060	-0.017	32.564	-0.011	-0.011	0.000	0.000	0.000	0.000
264	D	269	ASN	0	0.038	0.016	33.710	0.020	0.020	0.000	0.000	0.000	0.000
265	D	270	PHE	0	0.050	0.011	26.937	0.004	0.004	0.000	0.000	0.000	0.000
266	D	271	ALA	0	0.027	0.021	30.742	0.009	0.009	0.000	0.000	0.000	0.000
267	D	272	ASN	0	-0.083	-0.051	33.003	-0.009	-0.009	0.000	0.000	0.000	0.000
268	D	273	VAL	0	-0.012	0.004	27.932	-0.003	-0.003	0.000	0.000	0.000	0.000
269	D	274	PHE	0	-0.037	-0.017	24.351	0.013	0.013	0.000	0.000	0.000	0.000
270	D	275	ILE	0	-0.002	-0.005	28.302	-0.015	-0.015	0.000	0.000	0.000	0.000
271	D	276	GLY	0	-0.025	-0.016	29.242	0.009	0.009	0.000	0.000	0.000	0.000
272	D	277	ALA	0	-0.013	0.010	26.464	-0.004	-0.004	0.000	0.000	0.000	0.000
273	D	278	ASN	0	0.016	-0.008	26.681	-0.026	-0.026	0.000	0.000	0.000	0.000
274	D	279	PRO	0	0.034	0.001	28.674	0.020	0.020	0.000	0.000	0.000	0.000
275	D	280	LEU	0	0.017	0.013	28.760	0.009	0.009	0.000	0.000	0.000	0.000
276	D	281	ALA	0	0.045	0.025	24.693	0.018	0.018	0.000	0.000	0.000	0.000
277	D	282	VAL	0	-0.035	-0.021	26.246	0.034	0.034	0.000	0.000	0.000	0.000
278	D	283	ASP	-1	-0.817	-0.898	28.714	0.287	0.287	0.000	0.000	0.000	0.000
279	D	284	LEU	0	0.016	0.010	22.152	0.007	0.007	0.000	0.000	0.000	0.000
280	D	285	LEU	0	0.022	-0.006	22.724	0.028	0.028	0.000	0.000	0.000	0.000
281	D	286	GLU	-1	-0.867	-0.934	25.425	0.332	0.332	0.000	0.000	0.000	0.000
282	D	287	LYS	1	0.846	0.919	25.377	-0.289	-0.289	0.000	0.000	0.000	0.000
283	D	288	MET	0	-0.016	0.002	20.591	0.025	0.025	0.000	0.000	0.000	0.000
284	D	289	LEU	0	-0.065	-0.027	21.923	0.037	0.037	0.000	0.000	0.000	0.000
285	D	290	VAL	0	0.012	0.017	24.188	-0.034	-0.034	0.000	0.000	0.000	0.000
286	D	291	LEU	0	0.015	-0.011	24.365	0.030	0.030	0.000	0.000	0.000	0.000
287	D	292	ASP	-1	-0.865	-0.945	25.185	0.276	0.276	0.000	0.000	0.000	0.000
288	D	293	SER	0	0.037	0.015	21.172	-0.010	-0.010	0.000	0.000	0.000	0.000
289	D	294	ASP	-1	-0.886	-0.935	22.674	0.247	0.247	0.000	0.000	0.000	0.000
290	D	295	LYS	1	0.820	0.906	25.224	-0.234	-0.234	0.000	0.000	0.000	0.000
291	D	296	ARG	1	0.697	0.851	19.320	-0.539	-0.539	0.000	0.000	0.000	0.000
292	D	297	ILE	0	0.008	0.018	21.136	-0.015	-0.015	0.000	0.000	0.000	0.000
293	D	298	THR	0	0.053	0.005	18.890	0.049	0.049	0.000	0.000	0.000	0.000
294	D	299	ALA	0	0.056	0.022	15.106	-0.007	-0.007	0.000	0.000	0.000	0.000
295	D	300	ALA	0	0.025	0.004	17.170	-0.017	-0.017	0.000	0.000	0.000	0.000
296	D	301	GLN	0	-0.006	-0.006	19.544	-0.002	-0.002	0.000	0.000	0.000	0.000
297	D	302	ALA	0	-0.021	-0.014	19.641	-0.022	-0.022	0.000	0.000	0.000	0.000
298	D	303	LEU	0	-0.016	-0.005	17.139	-0.003	-0.003	0.000	0.000	0.000	0.000
299	D	304	ALA	0	0.037	0.037	21.308	-0.028	-0.028	0.000	0.000	0.000	0.000
300	D	305	HIS	0	-0.101	-0.047	24.456	-0.021	-0.021	0.000	0.000	0.000	0.000
301	D	306	ALA	0	0.031	-0.001	26.339	-0.001	-0.001	0.000	0.000	0.000	0.000
302	D	307	TYR	0	-0.098	-0.065	21.816	-0.002	-0.002	0.000	0.000	0.000	0.000
303	D	308	PHE	0	0.014	0.001	20.579	0.022	0.022	0.000	0.000	0.000	0.000
304	D	309	ALA	0	-0.019	0.003	24.826	-0.016	-0.016	0.000	0.000	0.000	0.000
305	D	310	GLN	0	-0.029	-0.016	24.825	-0.025	-0.025	0.000	0.000	0.000	0.000
306	D	311	TYR	0	-0.072	-0.058	20.165	-0.014	-0.014	0.000	0.000	0.000	0.000
307	D	312	HIS	0	-0.091	-0.055	22.793	-0.022	-0.022	0.000	0.000	0.000	0.000
308	D	313	ASP	-1	-0.814	-0.909	23.268	0.044	0.044	0.000	0.000	0.000	0.000
309	D	314	PRO	0	-0.095	-0.044	22.922	0.013	0.013	0.000	0.000	0.000	0.000
310	D	315	ASP	-1	-0.980	-0.976	23.426	0.047	0.047	0.000	0.000	0.000	0.000
311	D	316	ASP	-1	-0.897	-0.942	20.488	0.013	0.013	0.000	0.000	0.000	0.000
312	D	317	GLU	-1	-0.789	-0.877	18.112	0.317	0.317	0.000	0.000	0.000	0.000
313	D	318	PRO	0	-0.002	0.007	15.790	0.012	0.012	0.000	0.000	0.000	0.000
314	D	319	VAL	0	-0.029	-0.028	15.039	0.082	0.082	0.000	0.000	0.000	0.000
315	D	320	ALA	0	-0.016	-0.016	11.663	-0.040	-0.040	0.000	0.000	0.000	0.000
316	D	321	ASP	-1	-0.894	-0.933	13.695	-0.228	-0.228	0.000	0.000	0.000	0.000
317	D	322	PRO	0	-0.043	-0.040	14.291	-0.009	-0.009	0.000	0.000	0.000	0.000
318	D	323	TYR	0	0.015	0.009	7.754	-0.101	-0.101	0.000	0.000	0.000	0.000
319	D	324	ASP	-1	-0.870	-0.909	13.157	-0.390	-0.390	0.000	0.000	0.000	0.000
320	D	325	GLN	0	0.044	0.002	10.263	-0.197	-0.197	0.000	0.000	0.000	0.000
321	D	326	SER	0	-0.019	-0.031	12.420	0.024	0.024	0.000	0.000	0.000	0.000
322	D	327	PHE	0	-0.053	-0.027	8.408	0.054	0.054	0.000	0.000	0.000	0.000
323	D	328	GLU	-1	-0.689	-0.823	9.349	-0.648	-0.648	0.000	0.000	0.000	0.000
324	D	329	SER	0	-0.017	-0.006	13.630	0.054	0.054	0.000	0.000	0.000	0.000
325	D	330	ARG	1	0.871	0.954	16.343	0.460	0.460	0.000	0.000	0.000	0.000
326	D	331	ASP	-1	-0.904	-0.945	17.222	-0.216	-0.216	0.000	0.000	0.000	0.000
327	D	332	LEU	0	-0.041	-0.023	17.015	0.010	0.010	0.000	0.000	0.000	0.000
328	D	333	LEU	0	0.002	-0.003	19.613	0.014	0.014	0.000	0.000	0.000	0.000
329	D	334	ILE	0	-0.036	-0.025	18.433	-0.045	-0.045	0.000	0.000	0.000	0.000
330	D	335	ASP	-1	-0.842	-0.934	18.344	-0.417	-0.417	0.000	0.000	0.000	0.000
331	D	336	GLU	-1	-0.870	-0.928	19.722	-0.364	-0.364	0.000	0.000	0.000	0.000
332	D	337	TRP	0	-0.031	-0.015	13.626	-0.087	-0.087	0.000	0.000	0.000	0.000
333	D	338	LYS	1	0.934	0.989	14.692	0.341	0.341	0.000	0.000	0.000	0.000
334	D	339	SER	0	0.029	-0.002	16.098	-0.068	-0.068	0.000	0.000	0.000	0.000
335	D	340	LEU	0	-0.014	-0.002	14.644	-0.035	-0.035	0.000	0.000	0.000	0.000
336	D	341	THR	0	-0.036	-0.036	10.510	-0.136	-0.136	0.000	0.000	0.000	0.000
337	D	342	TYR	0	0.017	-0.001	12.977	-0.104	-0.104	0.000	0.000	0.000	0.000
338	D	343	ASP	-1	-0.879	-0.937	15.672	-0.660	-0.660	0.000	0.000	0.000	0.000
339	D	344	GLU	-1	-0.914	-0.957	11.089	-1.055	-1.055	0.000	0.000	0.000	0.000
340	D	345	VAL	0	-0.025	-0.005	10.608	-0.109	-0.109	0.000	0.000	0.000	0.000
341	D	346	ILE	0	-0.030	-0.015	12.811	0.009	0.009	0.000	0.000	0.000	0.000
342	D	347	SER	0	-0.056	-0.023	15.438	0.022	0.022	0.000	0.000	0.000	0.000
343	D	348	PHE	0	-0.024	-0.003	10.631	-0.012	-0.012	0.000	0.000	0.000	0.000
344	D	349	VAL	0	-0.013	-0.006	13.968	0.069	0.069	0.000	0.000	0.000	0.000
345	D	350	PRO	0	-0.089	-0.049	12.824	-0.048	-0.048	0.000	0.000	0.000	0.000
346	D	351	PRO	-1	-0.937	-0.949	11.185	-0.792	-0.792	0.000	0.000	0.000	0.000

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