FMO DATABASE

FMODB ID: P47NX

Calculation Name: 3OCG-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-amino-n-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1h-pyrazole-4-carboxamide

ligand 3-letter code: OCG

PDB ID: 3OCG

Chain ID: A

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	OCG
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5799185.088822
FMO2-HF: Nuclear repulsion	5658873.185
FMO2-HF: Total energy	-140311.903822
FMO2-MP2: Total energy	-140721.633144

3D Structure

Snapshot

Ligand structure

OCG

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.
-94.283	-63.511	93.201	-36.097	-87.875	0.006

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

Summations of interaction energy for fragment #347(A:361:OCG)

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.
-94.283	-63.511	93.201	-36.097	-87.875	-0.006

Interaction energy analysis for fragmet #347(A:361:OCG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.026

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	0.844	0.907	15.601	0.435	0.435	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.048	18.538	0.008	0.008	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.033	0.017	12.890	-0.037	-0.037	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.017	-0.013	14.105	0.071	0.071	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.959	0.974	15.765	0.250	0.250	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.022	0.006	14.337	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.948	-0.978	16.103	-0.206	-0.206	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.005	0.006	11.448	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.019	-0.012	11.101	0.014	0.014	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.953	0.965	15.253	0.054	0.054	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.036	-0.023	13.062	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.092	0.054	15.431	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.021	0.007	6.443	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.924	-0.976	12.572	-0.360	-0.360	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.014	9.336	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.010	11.228	0.103	0.103	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.875	-0.948	13.844	-0.409	-0.409	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.817	0.907	12.498	0.833	0.833	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.053	-0.048	9.371	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.017	0.012	12.266	0.074	0.074	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.029	12.997	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.014	9.622	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.001	-0.004	9.399	0.003	0.003	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.028	-0.016	7.958	0.072	0.072	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.001	0.028	2.949	-2.152	-0.518	0.412	-0.614	-1.433	0.006
26	A	31	GLY	0	0.028	0.004	6.137	-0.692	-0.692	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.082	-0.062	6.865	0.632	0.632	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.040	0.017	7.657	0.033	0.033	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.051	-0.015	10.078	-0.218	-0.218	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.039	-0.035	6.581	-0.264	-0.264	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.031	0.001	7.079	-0.604	-0.604	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.073	-0.022	6.709	1.164	1.164	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.055	0.024	2.848	-4.660	-1.444	0.507	-1.168	-2.554	0.013
34	A	39	CYS	0	-0.081	-0.023	4.976	-0.598	-0.378	-0.001	-0.012	-0.207	0.000
35	A	40	ALA	0	0.055	0.038	4.806	-0.303	-0.303	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.012	-0.013	6.254	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	0.010	9.254	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.759	-0.866	10.517	-0.845	-0.845	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.014	-0.028	12.246	0.110	0.110	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.875	0.942	14.971	0.406	0.406	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.024	-0.032	12.341	0.074	0.074	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.013	0.029	15.292	0.059	0.059	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.026	0.016	10.346	0.036	0.036	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.950	0.979	7.499	0.502	0.502	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.003	-0.006	5.870	0.185	0.185	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.009	0.008	2.464	-0.123	1.432	2.339	-1.288	-2.606	0.007
47	A	52	VAL	0	-0.011	-0.012	2.814	-4.575	-2.969	0.655	-0.777	-1.484	-0.009
48	A	53	LYS	1	0.843	0.903	2.385	0.078	3.398	6.692	-3.055	-6.957	0.027
49	A	54	LYS	1	0.882	0.954	3.516	-0.731	-0.680	0.016	0.174	-0.241	0.001
50	A	55	LEU	0	-0.001	-0.003	5.201	0.561	0.561	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.026	-0.021	7.928	0.179	0.179	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.922	0.953	11.304	0.074	0.074	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.051	0.046	10.747	0.062	0.062	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.015	12.020	0.018	0.018	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.008	-0.003	15.080	0.074	0.074	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.011	0.008	14.802	0.042	0.042	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.086	0.034	15.154	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.012	0.004	12.037	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.082	-0.049	10.593	0.005	0.005	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.042	10.241	-0.174	-0.174	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.906	0.960	10.810	-0.149	-0.149	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.785	0.882	6.035	0.038	0.038	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.002	-0.021	6.187	-0.492	-0.492	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.010	0.007	7.482	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.795	0.864	4.480	0.248	0.370	-0.001	-0.007	-0.114	0.000
66	A	71	GLU	-1	-0.779	-0.866	1.832	-26.418	-31.928	20.344	-6.004	-8.830	-0.055
67	A	72	LEU	0	-0.003	0.002	4.252	0.888	1.064	0.000	0.008	-0.184	0.000
68	A	73	ARG	1	0.893	0.953	7.258	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.024	-0.010	2.171	-1.065	-0.118	1.165	-0.515	-1.596	0.001
70	A	75	LEU	0	-0.034	-0.019	2.243	-2.918	0.021	2.732	-1.085	-4.587	0.005
71	A	76	LYS	1	0.764	0.874	5.680	-0.333	-0.318	-0.001	-0.001	-0.013	0.000
72	A	77	HIS	0	-0.043	-0.010	8.548	-0.228	-0.228	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.050	0.007	6.357	-0.549	-0.549	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.915	0.945	8.879	-1.179	-1.179	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.063	0.039	10.943	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.830	-0.904	11.323	1.243	1.243	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.007	0.001	11.529	-0.101	-0.101	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.019	-0.009	6.345	0.614	0.614	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.074	-0.014	2.422	-5.131	-2.531	2.179	-1.211	-3.567	0.013
80	A	85	GLY	0	0.062	0.026	5.865	1.212	1.212	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.080	-0.040	4.921	-1.548	-1.548	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.025	-0.013	6.515	0.281	0.281	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.827	-0.902	7.211	-0.745	-0.745	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.001	0.007	6.826	-0.671	-0.671	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.017	0.002	7.925	0.337	0.337	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.040	10.119	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	0.009	12.956	0.033	0.033	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.023	0.013	15.703	0.056	0.056	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.907	0.918	17.966	0.253	0.253	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.020	-0.002	20.650	0.029	0.029	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.021	19.242	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.941	-0.971	20.581	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.898	-0.931	20.191	-0.281	-0.281	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.062	-0.016	12.777	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.019	-0.036	16.086	0.030	0.030	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.930	-0.948	12.229	-0.493	-0.493	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.001	7.325	0.033	0.033	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.019	0.013	6.483	0.082	0.082	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.008	2.163	-1.394	-0.244	1.573	-0.593	-2.131	-0.001
100	A	105	VAL	0	0.009	0.010	2.588	-3.751	-2.031	0.924	-0.987	-1.657	-0.014
101	A	106	THR	0	0.073	0.041	2.088	-12.112	-9.109	8.444	-3.443	-8.005	-0.029
102	A	107	HIS	0	0.066	0.027	3.819	-0.302	0.272	-0.001	-0.022	-0.550	0.000
103	A	108	LEU	0	-0.071	-0.037	2.117	-10.377	-7.318	4.471	-2.506	-5.024	-0.011
104	A	109	MET	0	-0.025	-0.003	2.038	-10.518	-11.373	10.863	-3.345	-6.663	0.034
105	A	110	GLY	0	0.000	0.001	3.241	-3.508	-1.845	1.292	-0.800	-2.155	-0.006
106	A	111	ALA	0	-0.005	-0.001	2.321	-4.470	-3.085	1.566	-1.090	-1.861	-0.002
107	A	112	ASP	-1	-0.870	-0.930	2.243	-5.453	-4.573	1.516	0.096	-2.491	-0.008
108	A	113	LEU	0	0.044	-0.005	3.364	1.013	1.095	0.033	0.097	-0.212	0.000
109	A	114	ASN	0	-0.044	-0.010	6.275	0.724	0.724	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.079	-0.036	5.361	0.587	0.587	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.081	0.039	7.256	0.434	0.434	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.004	0.005	9.624	0.190	0.190	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.896	0.965	10.990	1.022	1.022	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.101	-0.050	10.337	0.156	0.156	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.041	0.020	13.084	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.927	0.964	15.202	0.267	0.267	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.013	0.014	12.899	0.016	0.016	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.026	0.014	17.162	0.039	0.039	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.754	-0.886	19.117	0.165	0.165	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.848	-0.907	20.268	0.166	0.166	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.025	0.025	12.507	0.057	0.057	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.002	-0.015	16.013	0.045	0.045	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.050	-0.026	16.942	0.108	0.108	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.107	0.057	15.068	0.100	0.100	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.023	-0.001	10.747	0.126	0.126	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.035	14.061	0.208	0.208	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.025	-0.014	16.285	0.191	0.191	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.052	0.020	13.282	0.253	0.253	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.017	11.697	0.328	0.328	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.031	-0.023	13.709	0.307	0.307	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.825	0.913	15.842	-0.926	-0.926	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.009	11.893	0.059	0.059	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.029	-0.028	10.335	0.310	0.310	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.872	0.947	12.342	-0.988	-0.988	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.069	0.053	9.904	0.047	0.047	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.016	-0.025	7.046	0.009	0.009	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.099	-0.075	10.081	-0.371	-0.371	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.044	-0.006	12.894	-0.240	-0.240	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.002	0.003	10.678	-0.160	-0.160	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.988	-0.986	12.392	0.859	0.859	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.033	-0.005	6.422	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.046	-0.035	9.205	0.055	0.055	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.001	0.009	6.810	-0.701	-0.701	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.874	0.925	7.471	-1.077	-1.077	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.886	-0.950	9.003	1.043	1.043	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.025	0.042	9.777	0.212	0.212	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.828	0.912	9.719	-1.534	-1.534	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.041	0.015	8.730	0.217	0.217	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.021	0.005	5.579	-0.416	-0.416	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.066	-0.034	5.045	-1.357	-1.128	-0.001	-0.008	-0.220	0.000
151	A	156	LEU	0	0.004	0.023	6.252	2.052	2.052	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.022	-0.001	2.661	-2.599	-1.754	0.423	-0.302	-0.966	0.000
153	A	158	VAL	0	0.032	0.008	4.613	1.049	1.217	-0.001	-0.013	-0.155	0.000
154	A	159	ASN	0	-0.008	-0.009	6.195	0.223	0.223	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.934	-1.007	7.441	-1.416	-1.416	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.870	-0.937	10.546	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.113	-0.039	11.337	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.920	-0.924	11.838	0.940	0.940	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.022	8.600	0.056	0.056	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.852	0.907	6.407	-1.542	-1.542	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	-0.002	6.539	-0.323	-0.323	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.034	-0.033	2.551	-4.084	0.010	3.080	-1.584	-5.590	0.012
163	A	168	ASP	-1	-0.843	-0.920	2.327	21.965	18.813	14.602	-2.792	-8.659	0.000
164	A	169	PHE	0	0.033	-0.004	3.056	-7.805	-4.684	0.582	-0.520	-3.183	0.003
165	A	170	GLY	0	0.095	0.054	3.198	-3.594	-2.516	0.053	-0.317	-0.813	0.000
166	A	171	LEU	0	-0.020	-0.023	3.600	-2.853	-2.131	0.010	-0.319	-0.413	-0.002
167	A	172	ALA	0	0.033	0.027	2.180	1.591	-0.818	6.732	-1.969	-2.354	0.009
168	A	173	ARG	1	0.736	0.853	4.077	-4.387	-3.863	0.002	-0.125	-0.400	0.000
169	A	174	HIS	0	0.055	0.013	5.977	-0.291	-0.291	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.002	-0.006	8.296	-0.211	-0.211	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.780	-0.881	8.762	0.932	0.932	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.788	-0.886	9.758	1.347	1.347	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.768	-0.862	12.537	0.620	0.620	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.071	-0.022	13.768	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.041	-0.027	13.941	-0.099	-0.099	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.012	0.001	14.570	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.013	0.024	8.103	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.034	0.004	13.246	0.035	0.035	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.044	0.040	13.924	0.033	0.033	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.043	-0.003	13.101	0.007	0.007	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.817	0.858	15.547	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.076	-0.046	15.272	0.021	0.021	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.012	-0.030	13.556	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.819	0.903	12.306	-0.768	-0.768	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.046	0.022	17.174	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.002	0.002	19.173	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.726	-0.878	19.754	0.560	0.560	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.052	-0.031	14.715	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.063	-0.004	18.650	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.060	-0.035	20.955	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.031	-0.031	21.572	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.028	0.010	18.682	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.004	0.053	20.630	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.046	-0.033	21.803	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.000	-0.013	13.059	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.052	0.046	17.737	0.050	0.050	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.092	0.019	13.748	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.047	-0.039	15.162	0.119	0.119	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.027	-0.012	13.671	-0.065	-0.065	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.676	-0.819	11.356	2.094	2.094	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.028	-0.009	14.258	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.023	0.021	17.612	-0.109	-0.109	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.016	-0.021	14.738	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.005	15.297	-0.099	-0.099	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.037	0.023	17.066	-0.128	-0.128	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.102	-0.049	17.452	-0.111	-0.111	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.011	12.465	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.020	14.970	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.004	0.000	17.262	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.833	-0.902	13.632	-0.261	-0.261	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.034	-0.018	11.732	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.020	-0.003	15.667	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.071	-0.031	19.239	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.016	-0.005	16.603	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.877	0.937	17.069	0.065	0.065	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.028	0.021	15.979	0.026	0.026	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.004	0.013	17.893	0.005	0.005	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.020	20.060	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.026	0.013	19.482	0.033	0.033	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.006	0.003	20.752	-0.021	-0.021	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.081	-0.049	22.022	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.817	-0.915	24.373	0.109	0.109	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.041	0.013	19.542	0.010	0.010	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.014	0.009	24.706	0.016	0.016	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.886	-0.952	26.315	0.086	0.086	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.037	0.023	21.064	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.020	0.003	24.805	0.009	0.009	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.904	0.957	27.089	-0.105	-0.105	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.036	-0.013	24.294	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.024	0.015	23.111	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	-0.012	26.813	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.917	0.985	29.820	-0.102	-0.102	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.023	0.026	25.605	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.020	27.116	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.017	30.316	0.005	0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.022	-0.021	31.612	0.019	0.019	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	0.001	30.198	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.030	32.593	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.016	-0.024	34.905	0.005	0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.885	-0.953	33.536	0.234	0.234	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.037	0.030	27.856	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.002	-0.020	31.286	0.005	0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.812	0.910	33.288	-0.188	-0.188	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.920	0.978	29.021	-0.323	-0.323	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.010	0.034	28.203	0.014	0.014	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.045	0.022	27.989	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.017	0.012	27.366	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.907	-0.962	29.500	0.145	0.145	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.075	0.026	29.269	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.006	0.015	27.560	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.887	0.918	29.488	-0.193	-0.193	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.039	-0.018	32.611	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.011	0.012	29.572	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.018	0.009	28.846	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.032	-0.026	32.790	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.088	-0.034	34.894	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.030	-0.004	31.685	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.004	36.285	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.004	-0.006	37.298	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.007	-0.001	35.138	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.004	0.005	36.399	0.012	0.012	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.859	0.944	31.320	-0.214	-0.214	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.052	-0.017	31.289	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.002	-0.004	32.467	0.031	0.031	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.059	0.005	26.316	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.014	0.019	28.943	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.042	-0.033	31.457	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.029	0.003	26.317	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.013	-0.011	22.724	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.007	-0.005	26.787	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.012	-0.014	27.461	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.000	0.019	24.736	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	0.010	25.516	0.011	0.011	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.028	-0.004	27.262	0.017	0.017	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.002	0.000	27.788	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.044	0.028	23.370	0.035	0.035	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.002	-0.009	25.008	0.027	0.027	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.825	-0.886	27.249	0.311	0.311	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.007	-0.001	22.403	0.022	0.022	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.026	-0.001	21.148	0.041	0.041	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.837	-0.929	24.731	0.234	0.234	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.835	0.919	26.258	-0.319	-0.319	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.005	20.330	0.026	0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.022	-0.010	21.886	0.035	0.035	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.015	0.020	24.924	-0.051	-0.051	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.005	-0.024	25.048	0.038	0.038	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.850	-0.940	25.330	0.378	0.378	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.056	0.037	21.397	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.922	-0.956	22.986	0.457	0.457	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.820	0.897	25.511	-0.349	-0.349	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.750	0.888	20.047	-0.613	-0.613	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.003	0.021	22.170	0.015	0.015	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	0.007	19.762	0.063	0.063	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.064	0.026	16.199	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.026	0.008	18.307	-0.042	-0.042	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.008	20.626	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.008	-0.016	20.682	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.011	18.306	-0.047	-0.047	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.039	0.034	22.400	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.060	25.545	-0.048	-0.048	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.039	0.006	27.330	0.001	0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.114	-0.074	20.826	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.020	0.007	20.131	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.005	0.003	24.584	0.018	0.018	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.087	-0.034	24.011	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.053	-0.055	20.548	0.003	0.003	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.114	-0.063	23.645	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.792	-0.900	24.409	0.411	0.411	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.101	-0.041	23.992	0.059	0.059	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.962	-0.973	24.477	0.472	0.472	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.922	-0.949	21.694	0.716	0.716	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.880	19.085	0.824	0.824	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.018	16.641	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.034	15.968	0.138	0.138	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.010	12.471	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.936	14.446	0.751	0.751	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.053	-0.040	14.689	0.112	0.112	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.030	0.010	7.677	-0.019	-0.019	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.911	13.575	0.383	0.383	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.039	0.000	10.116	0.076	0.076	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.003	-0.013	12.605	-0.077	-0.077	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.044	-0.029	8.164	-0.061	-0.061	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.729	-0.838	8.530	0.082	0.082	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.043	-0.017	12.921	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.906	0.967	16.146	-0.172	-0.172	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.956	16.478	0.080	0.080	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.050	-0.023	16.718	0.004	0.004	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.011	-0.005	19.095	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.031	-0.021	17.232	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.948	17.540	-0.205	-0.205	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.855	-0.917	19.524	-0.037	-0.037	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.012	13.470	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.887	0.966	14.645	0.232	0.232	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.043	0.007	16.264	-0.042	-0.042	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.013	0.009	15.041	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.036	-0.033	10.843	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.012	-0.017	13.489	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.930	15.873	-0.139	-0.139	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.936	-0.955	12.141	0.162	0.162	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.002	-0.001	10.709	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.047	-0.025	12.934	0.016	0.016	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.041	-0.031	16.311	0.033	0.033	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.027	0.001	10.548	0.056	0.056	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.011	-0.009	14.176	-0.059	-0.059	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.043	12.679	0.068	0.068	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.940	-0.942	11.355	0.225	0.225	0.000	0.000	0.000	0.000

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