FMO DATABASE

FMODB ID: XVM1P

Calculation Name: 3UVP-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5h-benzo[7]annulen-2-yl)amino]phenyl}benzamide

ligand 3-letter code: 048

PDB ID: 3UVP

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	048
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5758908.337338
FMO2-HF: Nuclear repulsion	5618674.44613
FMO2-HF: Total energy	-140233.891209
FMO2-MP2: Total energy	-140643.174416

3D Structure

Snapshot

Ligand structure

048

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.
-107.445	-62.840	57.119	-28.227	-73.496	-0.055

Interactive mode: IFIE and PIEDA for fragment #347(A:361:048)

Summations of interaction energy for fragment #347(A:361:048)

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.
-107.445	-62.84	57.119	-28.227	-73.496	0.055

Interaction energy analysis for fragmet #347(A:361:048)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / 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	0.851	0.904	15.911	-0.215	-0.215	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.061	18.867	-0.044	-0.044	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.009	0.002	13.832	0.052	0.052	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.017	-0.005	15.105	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.852	0.911	16.901	0.150	0.150	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.063	0.020	15.495	0.081	0.081	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.996	-0.979	16.435	-0.421	-0.421	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.022	0.002	11.698	0.010	0.010	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.011	-0.004	10.912	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.956	0.973	14.304	0.674	0.674	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.007	0.036	13.197	0.025	0.025	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.064	0.020	16.478	0.048	0.048	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.028	-0.013	7.452	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.829	-0.915	13.459	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.005	10.699	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.008	-0.002	12.017	0.011	0.011	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.884	-0.957	14.404	0.287	0.287	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.822	0.902	13.318	-0.926	-0.926	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.067	-0.030	10.306	0.157	0.157	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.025	-0.016	13.040	-0.185	-0.185	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.011	-0.027	12.299	0.157	0.157	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.012	10.081	0.046	0.046	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.019	-0.012	9.194	-0.216	-0.216	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.014	-0.017	7.796	0.081	0.081	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.032	0.003	3.276	-0.953	-0.002	0.051	-0.164	-0.838	0.001
26	A	31	GLY	0	0.051	0.027	5.409	-0.440	-0.440	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.133	-0.084	6.484	0.634	0.634	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.117	0.073	7.577	0.216	0.216	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.041	-0.027	8.903	0.219	0.219	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.012	-0.016	12.217	0.183	0.183	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.040	-0.015	9.075	0.229	0.229	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.017	0.008	8.570	-0.223	-0.223	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.029	0.008	2.692	-2.474	0.006	0.917	-0.685	-2.712	0.005
34	A	39	CYS	0	-0.037	0.000	5.352	-0.452	-0.330	-0.001	-0.008	-0.113	0.000
35	A	40	ALA	0	0.039	0.023	4.609	0.335	0.468	-0.001	-0.009	-0.123	0.000
36	A	41	ALA	0	-0.013	-0.002	6.353	-0.512	-0.512	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.005	0.005	8.870	0.510	0.510	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.693	-0.792	11.274	0.959	0.959	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.049	12.952	0.008	0.008	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.962	15.892	-0.729	-0.729	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.015	-0.058	13.075	0.027	0.027	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.016	0.005	14.923	0.018	0.018	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.003	0.013	9.479	0.186	0.186	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.966	0.983	7.160	-2.354	-2.354	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.003	5.852	0.861	0.861	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.012	-0.004	2.302	-2.165	-0.928	2.949	-1.299	-2.887	0.006
47	A	52	VAL	0	-0.011	-0.008	3.810	-1.741	-1.048	0.007	-0.189	-0.511	-0.001
48	A	53	LYS	1	0.862	0.905	2.756	5.381	10.097	2.090	-1.954	-4.853	0.017
49	A	54	LYS	1	0.878	0.944	4.364	0.552	0.658	0.000	-0.021	-0.085	0.000
50	A	55	LEU	0	0.003	-0.004	6.027	-0.264	-0.264	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.008	0.000	8.934	0.329	0.329	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.880	0.932	12.298	0.887	0.887	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.051	11.238	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.011	12.276	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.019	0.034	14.939	0.081	0.081	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.003	-0.018	14.955	0.047	0.047	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.086	0.035	15.031	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.004	0.004	11.093	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.123	-0.074	10.445	-0.182	-0.182	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.046	0.039	10.091	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.878	0.951	10.040	0.861	0.861	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.885	0.937	5.766	1.924	1.924	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.023	-0.015	5.839	-0.410	-0.410	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.045	0.032	7.777	0.018	0.018	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.858	0.925	3.836	1.852	2.059	0.001	-0.026	-0.181	0.000
66	A	71	GLU	-1	-0.789	-0.857	2.080	-24.976	-19.867	5.636	-3.838	-6.907	-0.030
67	A	72	LEU	0	-0.003	0.003	4.047	-0.102	0.149	0.004	0.083	-0.337	0.001
68	A	73	ARG	1	0.876	0.929	7.346	0.804	0.804	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.040	-0.016	2.366	-1.016	-0.140	1.105	-0.379	-1.602	-0.002
70	A	75	LEU	0	-0.028	-0.018	2.526	-2.805	0.145	1.392	-1.132	-3.209	0.010
71	A	76	LYS	1	0.801	0.893	5.403	0.544	0.544	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.052	-0.026	7.682	0.116	0.116	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.085	-0.014	5.089	0.105	0.105	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.954	0.957	8.308	-0.478	-0.478	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.077	0.037	10.446	0.071	0.071	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.842	-0.918	10.878	2.027	2.027	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.006	-0.005	10.852	0.244	0.244	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.030	-0.005	5.977	0.196	0.196	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.078	-0.030	2.872	-3.159	-0.606	0.427	-0.808	-2.173	0.007
80	A	85	GLY	0	0.091	0.031	5.270	-1.519	-1.519	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.059	-0.032	4.547	0.401	0.622	-0.001	-0.009	-0.211	0.000
82	A	87	LEU	0	-0.028	-0.016	7.066	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.846	-0.926	7.678	0.335	0.335	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	0.010	7.336	0.027	0.027	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	-0.004	8.914	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.009	-0.031	11.211	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.022	-0.008	13.805	0.049	0.049	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.034	0.016	16.923	0.025	0.025	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.965	0.974	18.876	0.044	0.044	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.048	-0.019	21.386	0.014	0.014	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.072	0.028	19.855	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.952	-0.979	20.928	-0.329	-0.329	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.915	-0.953	21.427	-0.175	-0.175	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.062	-0.022	13.234	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.054	-0.056	16.563	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.942	-0.951	13.189	-0.676	-0.676	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.004	8.154	0.094	0.094	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.015	0.007	7.351	-0.214	-0.214	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.006	-0.006	3.161	-1.160	0.117	0.115	-0.416	-0.977	0.002
100	A	105	VAL	0	0.000	0.002	3.483	-1.985	-1.083	0.015	-0.416	-0.501	-0.003
101	A	106	THR	0	0.060	0.052	2.097	-3.219	-1.186	3.520	-1.388	-4.164	0.005
102	A	107	HIS	0	0.084	0.030	4.731	-0.601	-0.275	-0.001	-0.029	-0.296	0.000
103	A	108	LEU	0	-0.054	-0.026	2.145	-4.503	-1.485	5.545	-2.662	-5.901	0.002
104	A	109	MET	0	-0.043	-0.005	2.002	-6.216	-7.312	6.221	-1.797	-3.328	0.020
105	A	110	GLY	0	0.002	-0.013	2.036	-7.706	-6.498	1.904	-0.915	-2.197	0.011
106	A	111	ALA	0	-0.039	-0.011	2.703	-4.849	-3.755	0.966	-0.362	-1.698	-0.007
107	A	112	ASP	-1	-0.815	-0.888	2.932	-2.459	-0.984	0.359	-0.163	-1.671	-0.004
108	A	113	LEU	0	0.028	0.005	3.879	0.386	0.612	0.006	-0.023	-0.210	0.000
109	A	114	ASN	0	0.005	-0.026	6.997	0.213	0.213	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.089	-0.043	4.699	-0.470	-0.331	-0.001	-0.003	-0.136	0.000
111	A	116	ILE	0	0.004	0.007	8.131	0.217	0.217	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.059	0.043	10.944	0.009	0.009	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.896	0.967	11.922	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.038	-0.017	14.055	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.085	-0.054	16.725	0.051	0.051	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.933	0.976	17.584	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.006	0.022	14.013	0.025	0.025	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.007	-0.018	18.541	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.741	-0.874	20.258	0.415	0.415	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.892	-0.933	21.721	0.537	0.537	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.004	-0.016	14.078	0.074	0.074	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.015	-0.013	17.011	0.104	0.104	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.028	-0.008	18.250	0.093	0.093	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.048	0.030	14.310	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	-0.003	11.924	0.161	0.161	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.039	14.681	0.119	0.119	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.019	-0.016	16.965	0.059	0.059	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.041	0.012	12.522	0.305	0.305	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.033	-0.008	12.532	0.091	0.091	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.013	13.632	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.850	0.925	15.674	-1.441	-1.441	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.028	0.002	11.570	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.053	-0.032	10.485	-0.164	-0.164	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.878	0.944	12.248	-0.749	-0.749	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.069	0.065	9.213	-0.138	-0.138	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.032	0.052	7.100	-0.176	-0.176	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.102	-0.087	9.608	-0.184	-0.184	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.081	-0.059	12.407	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.007	0.000	10.067	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.943	-0.975	11.384	-0.317	-0.317	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.026	0.015	5.628	-0.190	-0.190	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.032	-0.031	9.139	0.194	0.194	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.039	-0.036	6.250	-0.949	-0.949	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.877	0.922	7.516	0.610	0.610	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.864	-0.933	8.940	-1.234	-1.234	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.063	0.040	9.427	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.799	0.893	9.222	1.409	1.409	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.047	0.017	8.916	0.219	0.219	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.051	0.012	5.692	0.549	0.549	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.091	-0.022	4.245	-2.542	-2.216	0.000	-0.023	-0.303	0.000
151	A	156	LEU	0	-0.051	-0.022	6.060	1.688	1.688	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.039	0.022	2.607	-2.881	-1.535	1.022	-0.654	-1.714	0.007
153	A	158	VAL	0	0.016	-0.008	4.514	-0.536	-0.295	0.000	-0.017	-0.224	0.000
154	A	159	ASN	0	0.007	0.004	5.204	0.406	0.406	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.990	-1.005	7.303	0.796	0.796	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.906	-0.939	10.258	1.421	1.421	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.106	-0.044	10.433	-0.304	-0.304	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.862	-0.917	9.189	2.324	2.324	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.048	-0.031	8.062	0.910	0.910	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.858	0.917	5.868	-5.155	-5.155	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.031	-0.012	6.364	0.530	0.530	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.016	-0.011	2.336	-3.403	-0.445	5.588	-1.743	-6.803	0.014
163	A	168	ASP	-1	-0.866	-0.948	1.876	-25.779	-23.080	14.973	-7.698	-9.974	0.002
164	A	169	PHE	0	-0.043	0.005	2.857	-6.885	-4.214	2.205	0.767	-5.642	-0.008
165	A	170	GLY	0	0.106	0.020	3.081	-2.973	-2.018	0.101	-0.252	-0.804	0.000
166	A	171	LEU	0	-0.031	-0.003	3.785	0.362	0.489	0.006	0.008	-0.140	0.000
167	A	172	ALA	0	-0.062	-0.041	4.582	-0.086	-0.011	-0.001	-0.003	-0.071	0.000
168	A	173	ARG	1	0.882	0.947	6.562	1.383	1.383	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.073	0.031	6.271	0.053	0.053	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.140	-0.099	7.467	0.584	0.584	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.787	-0.864	8.037	-3.523	-3.523	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.869	-0.936	7.756	-3.156	-3.156	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.860	-0.926	7.752	-2.516	-2.516	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.025	-0.011	9.662	0.343	0.343	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.017	-0.022	11.743	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.047	-0.018	14.273	0.077	0.077	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	0.001	8.679	0.131	0.131	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.058	0.025	10.175	0.065	0.065	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.003	0.010	13.292	0.032	0.032	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.021	-0.005	11.763	0.195	0.195	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.845	0.919	13.906	0.653	0.653	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.032	-0.025	16.039	0.061	0.061	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.004	-0.039	13.567	0.018	0.018	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.867	0.967	12.878	0.960	0.960	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.042	0.025	16.421	0.019	0.019	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.004	-0.011	18.403	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.736	-0.866	18.483	-0.212	-0.212	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.005	-0.002	13.488	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.092	-0.032	17.252	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.068	-0.029	19.422	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.059	-0.027	19.188	0.027	0.027	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.037	0.032	19.725	0.024	0.024	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.051	-0.039	18.979	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.024	0.029	17.765	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.005	14.060	0.013	0.013	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.050	0.023	16.422	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.085	0.018	13.356	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.003	0.005	15.066	0.044	0.044	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.056	-0.021	13.378	0.009	0.009	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.688	-0.835	11.213	0.088	0.088	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.000	0.008	14.124	0.082	0.082	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.010	0.008	17.449	0.025	0.025	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.026	-0.034	14.722	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.019	0.005	15.323	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.024	17.387	0.011	0.011	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.082	-0.041	17.483	-0.035	-0.035	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.015	12.606	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.029	0.019	15.836	0.008	0.008	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.017	-0.016	18.316	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.883	15.072	-0.295	-0.295	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.007	0.014	13.133	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.003	0.015	17.149	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.115	-0.072	20.674	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.025	0.018	18.236	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.902	0.939	19.094	0.050	0.050	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.024	0.026	17.104	0.026	0.026	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.006	0.014	19.167	0.013	0.013	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.006	-0.017	20.548	0.005	0.005	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.034	0.019	20.247	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.016	0.000	21.295	0.005	0.005	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.002	-0.018	21.747	-0.060	-0.060	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.884	-0.963	23.444	-0.450	-0.450	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.050	-0.031	21.265	0.020	0.020	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.070	0.022	23.845	0.027	0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.874	-0.911	26.014	-0.289	-0.289	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.059	0.023	20.799	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.002	0.000	23.884	0.037	0.037	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.921	0.968	26.445	0.285	0.285	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.017	-0.014	24.606	0.032	0.032	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.006	0.005	23.176	0.028	0.028	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.007	-0.004	27.189	0.027	0.027	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.921	0.981	30.311	0.158	0.158	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	0.010	26.114	0.013	0.013	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.035	27.341	0.022	0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.010	-0.003	30.577	0.007	0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.011	-0.006	31.734	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.015	-0.015	30.251	0.013	0.013	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.054	0.034	32.497	0.002	0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.008	34.151	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.944	-0.975	31.874	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.040	0.018	27.547	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.023	-0.018	30.843	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.933	0.971	33.146	0.054	0.054	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.824	0.920	27.653	0.069	0.069	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.042	-0.010	28.326	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.009	0.001	29.945	0.007	0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.005	0.005	31.263	0.007	0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.715	-0.853	33.108	-0.125	-0.125	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.018	-0.017	34.179	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.004	0.000	30.580	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.881	0.944	32.676	0.123	0.123	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.019	-0.002	34.410	0.009	0.009	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.041	-0.003	30.671	0.006	0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.031	-0.001	30.423	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.001	-0.006	33.251	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.062	-0.028	36.748	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.064	-0.028	31.814	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.036	-0.028	35.866	0.004	0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.001	0.004	37.121	0.009	0.009	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.006	0.011	37.480	0.011	0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.012	0.004	36.531	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.926	0.987	29.151	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	268	MET	0	0.019	0.020	32.471	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.042	-0.040	33.489	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.033	0.024	26.377	0.006	0.006	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.060	0.029	30.801	0.017	0.017	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.006	-0.045	30.948	0.014	0.014	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.024	0.005	25.505	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.011	-0.003	23.829	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.022	0.033	27.713	0.021	0.021	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.025	28.896	0.002	0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.045	-0.005	26.352	0.020	0.020	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.041	0.007	26.880	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.006	28.389	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.016	-0.001	28.704	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.027	24.420	0.011	0.011	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.048	-0.023	25.936	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.811	-0.895	28.121	0.178	0.178	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.012	23.051	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.012	-0.015	21.757	-0.018	-0.018	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-1.001	-0.990	25.322	0.077	0.077	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.890	0.955	26.226	-0.193	-0.193	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.032	0.007	20.301	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.021	-0.001	21.945	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.028	-0.013	24.562	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.006	24.435	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.839	-0.920	24.485	-0.084	-0.084	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.047	0.022	20.706	0.024	0.024	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.857	-0.917	22.434	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.818	0.902	24.635	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.709	0.847	19.433	0.073	0.073	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.012	21.963	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	-0.004	19.536	0.017	0.017	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.060	0.016	16.098	0.009	0.009	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.040	0.014	18.214	0.041	0.041	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.022	-0.007	20.505	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.000	-0.011	20.808	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.004	18.233	0.008	0.008	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.040	22.544	0.013	0.013	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.116	-0.067	25.579	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.038	-0.001	27.359	0.032	0.032	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.075	21.841	0.019	0.019	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.009	0.003	20.720	0.032	0.032	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.009	24.785	0.039	0.039	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.017	-0.015	24.689	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.043	-0.029	20.189	0.024	0.024	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.110	-0.058	22.877	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.838	-0.919	23.908	0.582	0.582	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.067	-0.037	23.792	0.031	0.031	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.968	24.562	0.423	0.423	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.883	-0.938	21.074	1.031	1.031	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.872	18.810	0.790	0.790	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.032	-0.013	16.234	-0.122	-0.122	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.021	-0.014	15.743	0.028	0.028	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.014	11.900	0.054	0.054	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.920	-0.947	13.853	0.290	0.290	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.000	-0.012	13.415	-0.060	-0.060	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.031	0.022	7.346	-0.087	-0.087	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.919	12.391	-0.359	-0.359	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.003	-0.014	10.212	-0.217	-0.217	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.044	-0.027	12.034	-0.056	-0.056	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.006	-0.002	7.369	0.017	0.017	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.745	-0.878	8.080	-1.388	-1.388	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.064	-0.038	11.895	0.005	0.005	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.875	0.955	14.905	0.439	0.439	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.900	-0.941	15.595	-0.664	-0.664	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.007	-0.002	16.143	0.048	0.048	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.047	0.007	18.390	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.000	-0.004	16.860	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.946	17.675	-0.440	-0.440	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.931	-0.960	18.539	-0.355	-0.355	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.017	-0.014	12.926	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.926	0.983	14.721	0.438	0.438	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.028	0.002	16.545	0.034	0.034	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.012	14.784	0.026	0.026	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.044	11.467	-0.034	-0.034	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.022	-0.002	13.770	0.063	0.063	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.871	-0.930	16.003	-0.154	-0.154	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.914	-0.955	12.221	-0.175	-0.175	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.052	-0.022	11.406	0.082	0.082	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.007	-0.006	13.352	0.093	0.093	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.062	-0.026	16.324	0.060	0.060	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.042	-0.010	10.554	0.015	0.015	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.013	14.278	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.061	-0.026	13.239	0.036	0.036	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.940	-0.960	12.321	1.033	1.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:048)