FMO DATABASE

FMODB ID: P4YNX

Calculation Name: 4AAC-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide

ligand 3-letter code: AAV

PDB ID: 4AAC

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

Apendix: None

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	AAV
LigandFragmentNumber	347
LigandCharge	AAV=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5809656.917871
FMO2-HF: Nuclear repulsion	5669227.750132
FMO2-HF: Total energy	-140429.167739
FMO2-MP2: Total energy	-140839.83993

3D Structure

Snapshot

Ligand structure

AAV

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.
-259.105	-235.781	100.306	-39.334	-84.302	0.081

Interactive mode: IFIE and PIEDA for fragment #347(A:1360:AAV)

Summations of interaction energy for fragment #347(A:1360:AAV)

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.
-259.105	-235.781	100.306	-39.334	-84.302	-0.081

Interaction energy analysis for fragmet #347(A:1360:AAV)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.922 / q_NPA : 0.968

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	0.854	0.899	16.024	12.522	12.522	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.089	0.067	18.762	0.230	0.230	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.017	0.016	13.537	-0.468	-0.468	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.045	-0.029	14.454	0.708	0.708	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.890	0.888	16.044	12.690	12.690	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.015	0.009	14.718	0.098	0.098	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.949	-0.971	15.955	-16.101	-16.101	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.028	-0.024	11.707	-0.278	-0.278	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.009	-0.004	10.366	-0.300	-0.300	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.975	0.972	12.840	16.100	16.100	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.014	0.029	11.723	0.959	0.959	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.055	0.035	15.000	0.151	0.151	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.021	0.006	6.476	-0.186	-0.186	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.848	-0.882	13.124	-12.820	-12.820	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.020	-0.004	9.805	-0.569	-0.569	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	-0.004	11.675	0.866	0.866	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.891	-0.958	14.161	-12.638	-12.638	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.843	0.917	12.496	16.187	16.187	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.045	-0.024	10.199	-0.402	-0.402	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.013	0.007	12.580	0.361	0.361	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.053	-0.047	12.831	-1.057	-1.057	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.022	0.019	9.898	-1.272	-1.272	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	0.001	9.280	1.008	1.008	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.025	-0.021	7.278	-2.605	-2.605	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.049	0.032	2.858	-1.643	1.287	0.591	-0.906	-2.614	0.004
26	A	31	GLY	0	-0.008	0.003	2.132	-25.002	-26.564	10.896	-4.129	-5.206	-0.059
27	A	32	SER	0	-0.047	-0.043	2.909	4.060	4.261	0.639	0.691	-1.531	-0.005
28	A	33	GLY	0	0.093	0.055	2.248	-20.470	-18.052	4.818	-2.652	-4.584	-0.023
29	A	34	ALA	0	0.011	0.009	3.627	-0.720	-0.034	0.024	-0.013	-0.697	0.001
30	A	35	TYR	0	-0.004	0.004	4.976	0.312	0.312	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.026	0.003	7.259	2.065	2.065	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.039	-0.005	6.004	-2.153	-2.153	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.046	0.024	2.435	-2.579	1.613	3.766	-1.780	-6.178	0.021
34	A	39	CYS	0	-0.065	-0.024	4.845	-2.354	-2.082	-0.001	-0.016	-0.255	0.000
35	A	40	ALA	0	0.052	0.039	5.997	0.549	0.549	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.000	0.002	7.304	1.561	1.561	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.023	-0.003	9.543	-0.566	-0.566	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.736	-0.859	10.668	-16.560	-16.560	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.021	-0.035	12.554	0.843	0.843	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.882	0.955	15.269	13.205	13.205	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.026	-0.012	12.939	0.533	0.533	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.014	0.019	15.815	0.298	0.298	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.027	0.015	10.358	-0.420	-0.420	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.932	0.969	8.349	23.196	23.196	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.028	0.008	6.246	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.019	-0.004	2.338	-2.262	-0.504	1.956	-1.070	-2.644	0.005
47	A	52	VAL	0	-0.003	-0.008	3.221	-1.749	-0.570	0.174	-0.420	-0.934	-0.004
48	A	53	LYS	1	0.800	0.844	2.358	27.394	31.848	3.958	-2.419	-5.992	0.017
49	A	54	LYS	1	0.837	0.914	3.629	20.031	20.178	0.015	0.063	-0.225	0.000
50	A	55	LEU	0	-0.002	-0.004	5.722	-0.558	-0.558	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.034	-0.019	8.495	1.769	1.769	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.960	0.972	11.900	16.980	16.980	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.066	0.074	10.610	0.375	0.375	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.081	0.019	11.859	0.217	0.217	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.012	-0.002	14.781	1.151	1.151	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.003	-0.010	15.420	0.405	0.405	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.055	14.939	-0.559	-0.559	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.000	0.018	12.278	-0.426	-0.426	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.142	-0.102	10.924	-0.952	-0.952	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.031	10.231	-0.878	-0.878	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.848	0.921	10.716	12.641	12.641	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.843	0.939	6.532	19.445	19.445	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.025	-0.014	5.830	-2.242	-2.242	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.005	0.013	6.831	-0.838	-0.838	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.817	0.882	4.173	17.252	17.411	-0.001	-0.017	-0.141	0.000
66	A	71	GLU	-1	-0.793	-0.853	1.763	-56.273	-62.332	20.950	-6.393	-8.499	-0.052
67	A	72	LEU	0	0.011	-0.001	3.477	0.467	0.471	0.003	0.363	-0.371	0.000
68	A	73	ARG	1	0.909	0.956	6.539	14.678	14.678	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.038	-0.013	2.191	-0.625	-0.313	2.467	-0.744	-2.035	-0.005
70	A	75	LEU	0	-0.008	-0.018	2.159	-2.275	-0.458	5.538	-1.378	-5.978	0.005
71	A	76	LYS	1	0.770	0.852	5.585	14.933	14.980	-0.001	-0.002	-0.044	0.000
72	A	77	HIS	0	-0.071	-0.018	8.248	0.544	0.544	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.081	-0.015	5.843	0.664	0.664	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.933	0.960	8.638	12.209	12.209	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.108	0.054	11.019	0.105	0.105	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.912	11.319	-13.891	-13.891	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	0.002	11.557	-0.293	-0.293	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.007	6.345	-0.387	-0.387	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.086	-0.018	2.650	-3.726	-1.201	0.956	-0.949	-2.533	0.011
80	A	85	GLY	0	0.081	0.036	5.773	1.862	2.108	-0.001	-0.007	-0.239	0.000
81	A	86	LEU	0	-0.099	-0.050	5.095	-2.812	-2.812	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.006	-0.005	7.014	1.341	1.341	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.848	-0.924	7.479	-15.720	-15.720	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.017	0.012	7.006	-2.304	-2.304	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	-0.004	8.431	1.433	1.433	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.016	-0.037	10.467	-0.691	-0.691	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.004	0.007	13.281	0.383	0.383	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.014	0.008	16.307	0.633	0.633	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.953	0.965	18.434	10.734	10.734	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.009	0.010	20.868	0.410	0.410	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.024	19.242	-0.396	-0.396	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.944	-0.972	21.030	-9.779	-9.779	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.972	-0.982	21.410	-11.033	-11.033	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.080	-0.026	13.092	-0.596	-0.596	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.026	-0.045	16.548	-0.181	-0.181	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.954	-0.958	12.274	-17.432	-17.432	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.020	0.007	7.665	0.622	0.622	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.026	0.017	6.814	-1.012	-1.012	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.004	0.002	2.483	-0.124	1.104	0.410	-0.294	-1.344	-0.001
100	A	105	VAL	0	0.015	0.020	3.138	-4.836	-3.387	0.098	-0.702	-0.845	-0.006
101	A	106	THR	0	0.039	0.013	2.340	-9.265	-5.570	4.304	-2.247	-5.752	-0.023
102	A	107	HIS	0	0.097	0.036	4.524	-0.523	-0.188	-0.001	-0.014	-0.320	0.000
103	A	108	LEU	0	-0.048	-0.017	2.514	-4.121	-2.593	0.383	-0.445	-1.467	0.001
104	A	109	MET	0	0.004	0.007	3.511	1.233	1.796	0.003	-0.129	-0.437	0.000
105	A	110	GLY	0	0.005	0.004	3.840	-5.186	-4.653	0.002	-0.165	-0.370	-0.001
106	A	111	ALA	0	-0.039	-0.021	4.820	-4.303	-4.303	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.850	-0.951	3.218	-58.654	-57.348	0.050	-0.562	-0.794	-0.005
108	A	113	LEU	0	0.015	-0.007	6.283	1.414	1.414	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.059	-0.017	6.023	5.797	5.797	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.033	0.007	3.926	-0.016	0.142	-0.001	-0.009	-0.148	0.000
111	A	116	ILE	0	0.011	0.029	7.711	2.910	2.910	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.103	0.026	11.043	1.337	1.337	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.772	0.886	14.032	14.851	14.851	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.043	-0.017	14.850	0.596	0.596	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.001	0.015	12.348	1.033	1.033	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.868	0.883	17.379	15.076	15.076	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.047	0.049	15.269	-0.650	-0.650	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.034	0.070	19.542	0.267	0.267	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.733	-0.859	22.139	-11.761	-11.761	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.875	-0.907	23.323	-12.257	-12.257	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.027	-0.022	17.969	-0.374	-0.374	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.049	-0.024	19.129	-0.617	-0.617	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.047	20.270	-0.167	-0.167	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.054	16.740	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	-0.004	13.805	-0.346	-0.346	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.012	-0.019	16.383	-0.270	-0.270	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.027	-0.032	17.610	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.007	-0.010	14.661	-0.161	-0.161	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.024	-0.011	12.251	0.093	0.093	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.002	-0.005	13.545	0.302	0.302	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.841	0.912	15.960	12.824	12.824	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.009	-0.014	11.834	0.250	0.250	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.067	-0.036	10.301	0.221	0.221	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.916	0.968	12.240	10.691	10.691	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.045	0.043	9.686	0.284	0.284	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.001	0.007	7.053	0.111	0.111	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.099	-0.071	10.059	0.420	0.420	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.051	-0.019	12.985	0.290	0.290	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.024	0.010	11.066	0.293	0.293	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.931	-0.980	11.733	-11.065	-11.065	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.053	-0.005	5.919	-0.488	-0.488	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.033	-0.028	9.089	0.222	0.222	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.000	0.002	6.719	-0.426	-0.426	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.898	0.916	7.794	13.563	13.563	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.811	-0.909	9.460	-21.791	-21.791	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.066	0.052	10.082	-1.310	-1.310	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.811	0.880	8.295	27.287	27.287	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.059	0.032	9.886	-0.969	-0.969	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.021	-0.012	5.149	0.333	0.333	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.019	-0.008	5.305	-4.360	-4.360	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.008	0.010	6.634	3.553	3.553	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.052	0.021	4.800	-1.586	-1.586	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.011	-0.013	6.710	3.468	3.468	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.075	-0.036	7.771	-3.400	-3.400	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.940	-0.987	9.813	-21.227	-21.227	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.897	-0.952	12.591	-14.564	-14.564	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.096	-0.046	13.380	0.592	0.592	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.861	-0.904	12.361	-16.087	-16.087	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.015	-0.005	10.397	-1.807	-1.807	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.835	0.901	6.880	19.650	19.650	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	-0.006	6.139	-2.229	-2.229	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.019	-0.018	2.209	-2.970	1.135	3.583	-1.918	-5.770	0.011
163	A	168	ASP	-1	-0.912	-0.986	1.601	-35.062	-44.754	27.281	-9.917	-7.672	0.028
164	A	169	PHE	0	-0.007	0.000	3.296	-6.773	-5.414	0.572	1.149	-3.080	0.005
165	A	170	GLY	0	0.055	0.019	2.513	-6.888	-5.637	1.851	-1.147	-1.955	-0.015
166	A	171	LEU	0	-0.038	-0.014	2.192	-1.873	-2.114	5.025	-1.152	-3.631	0.009
167	A	172	ALA	0	-0.027	-0.012	4.997	0.823	0.844	-0.001	-0.004	-0.017	0.000
168	A	173	ARG	1	0.913	0.959	8.668	14.139	14.139	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.031	0.018	7.897	0.458	0.458	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.006	0.006	12.387	0.528	0.528	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.946	-0.985	15.990	-11.487	-11.487	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.913	-0.947	18.279	-10.601	-10.601	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.861	-0.923	13.280	-13.591	-13.591	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	-0.024	14.297	-0.245	-0.245	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.046	0.002	8.885	0.088	0.088	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.039	-0.030	9.982	-0.919	-0.919	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	0.006	6.554	-1.281	-1.281	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.040	-0.017	10.288	1.269	1.269	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.015	0.007	11.606	-1.232	-1.232	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.053	-0.026	11.200	-1.010	-1.010	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.875	0.932	13.607	15.904	15.904	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.014	-0.007	13.900	0.352	0.352	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.008	-0.032	12.903	0.054	0.054	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.862	0.950	13.041	16.384	16.384	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.033	0.021	17.182	0.378	0.378	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.011	19.149	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.775	-0.888	19.618	-11.584	-11.584	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.021	0.011	15.333	0.053	0.053	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.111	-0.032	18.005	-0.527	-0.527	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.066	-0.053	19.931	0.095	0.095	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.002	0.014	19.107	0.066	0.066	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.018	-0.005	21.877	0.361	0.361	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.028	-0.006	23.440	0.334	0.334	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.029	-0.024	21.782	-0.297	-0.297	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.006	-0.011	13.837	-0.209	-0.209	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.068	17.018	-0.309	-0.309	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.084	0.027	13.518	-0.170	-0.170	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.038	-0.036	15.128	-0.471	-0.471	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.037	-0.027	13.667	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.695	-0.828	11.294	-15.065	-15.065	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.012	0.007	14.185	-0.430	-0.430	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.014	0.011	17.414	0.275	0.275	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.017	-0.026	14.523	-0.063	-0.063	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.011	-0.001	15.200	-0.696	-0.696	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.018	17.188	-0.156	-0.156	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.113	-0.053	18.146	0.120	0.120	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.038	0.025	13.733	-0.349	-0.349	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.023	0.017	16.855	-0.184	-0.184	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.002	-0.012	19.516	0.308	0.308	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.823	-0.873	14.581	-19.824	-19.824	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.003	0.010	14.403	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.019	0.005	18.118	0.357	0.357	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.042	-0.033	21.237	0.297	0.297	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.040	-0.011	18.132	0.316	0.316	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.929	0.959	17.925	12.023	12.023	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.018	0.018	15.869	0.087	0.087	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.010	0.010	18.369	0.669	0.669	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.016	-0.022	20.091	0.718	0.718	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.023	0.022	18.655	-0.505	-0.505	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.012	0.012	19.727	0.456	0.456	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.024	-0.036	19.879	-0.741	-0.741	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.903	-0.959	21.529	-11.959	-11.959	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.007	20.559	-0.234	-0.234	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.006	0.012	24.519	0.171	0.171	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.837	-0.921	24.486	-11.747	-11.747	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.065	0.016	20.294	-0.182	-0.182	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.039	-0.012	24.237	0.154	0.154	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.950	0.975	27.325	10.073	10.073	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.016	23.169	0.317	0.317	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.015	0.007	23.508	0.150	0.150	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.006	0.001	26.971	0.239	0.239	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.919	0.975	27.510	10.769	10.769	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.008	0.011	26.481	0.185	0.185	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.024	-0.026	27.224	0.279	0.279	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.022	0.014	30.667	0.294	0.294	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.047	-0.028	32.428	-0.126	-0.126	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.002	30.598	0.162	0.162	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.026	0.024	33.195	0.180	0.180	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.013	35.112	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.914	-0.971	34.318	-7.293	-7.293	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.004	0.019	27.639	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.010	-0.003	31.105	-0.078	-0.078	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.884	0.947	32.800	7.140	7.140	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.749	0.824	28.134	8.689	8.689	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.034	0.012	28.211	-0.181	-0.181	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.039	0.033	26.581	0.217	0.217	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.024	0.002	27.888	0.308	0.308	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.894	-0.959	29.798	-7.419	-7.419	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.001	0.005	30.795	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.016	-0.003	28.209	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.923	0.964	30.205	7.842	7.842	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.007	0.007	33.166	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.045	0.036	30.764	0.046	0.046	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.014	-0.003	30.045	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.052	-0.037	33.801	0.082	0.082	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.056	-0.048	36.788	0.251	0.251	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.066	-0.037	32.404	0.045	0.045	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.029	-0.010	36.714	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.033	0.007	37.622	-0.284	-0.284	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.022	0.027	33.542	0.145	0.145	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.028	-0.003	36.569	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.862	0.900	32.377	8.907	8.907	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.059	-0.009	30.013	0.239	0.239	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.000	-0.002	34.230	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.078	0.022	27.794	-0.153	-0.153	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.020	0.015	30.964	-0.241	-0.241	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.059	-0.044	32.725	0.063	0.063	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.000	0.008	27.460	-0.092	-0.092	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.022	-0.010	24.069	-0.371	-0.371	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	0.006	28.416	0.148	0.148	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.045	-0.020	29.343	-0.249	-0.249	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.010	0.007	27.193	-0.128	-0.128	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.000	-0.019	28.169	0.680	0.680	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.045	0.014	29.629	-0.163	-0.163	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.008	30.097	0.019	0.019	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.069	0.026	25.899	-0.111	-0.111	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.049	-0.023	27.149	-0.244	-0.244	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.845	-0.928	29.427	-9.172	-9.172	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.017	0.016	22.921	0.060	0.060	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.034	0.004	23.209	-0.149	-0.149	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.829	-0.876	26.000	-9.315	-9.315	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.848	0.930	26.152	9.204	9.204	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.014	0.008	19.911	-0.142	-0.142	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.048	-0.017	22.667	-0.199	-0.199	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.006	0.017	24.746	0.340	0.340	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.014	-0.015	24.758	-0.253	-0.253	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.796	-0.895	24.909	-8.970	-8.970	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.049	0.027	21.159	0.118	0.118	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.769	-0.829	22.691	-9.065	-9.065	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.850	0.914	25.226	8.359	8.359	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.719	0.850	19.695	11.347	11.347	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.030	22.087	0.132	0.132	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	-0.010	19.513	-0.391	-0.391	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.026	15.998	0.003	0.003	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.009	18.085	0.020	0.020	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.005	-0.008	20.385	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.010	20.517	0.168	0.168	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.005	18.415	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.037	22.269	0.066	0.066	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.065	-0.019	25.355	0.198	0.198	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	0.007	27.256	-0.133	-0.133	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.100	-0.082	23.610	-0.105	-0.105	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.001	-0.012	21.675	-0.340	-0.340	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	-0.020	25.984	0.003	0.003	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.074	-0.030	27.171	0.140	0.140	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.030	-0.045	22.136	-0.118	-0.118	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.113	-0.027	23.750	0.156	0.156	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.825	-0.930	24.270	-9.280	-9.280	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.039	-0.022	23.920	-0.179	-0.179	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.980	23.920	-8.828	-8.828	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.851	-0.916	21.543	-11.132	-11.132	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.825	-0.878	19.038	-11.200	-11.200	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.013	16.771	0.262	0.262	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.057	-0.053	15.695	-0.292	-0.292	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.005	-0.006	12.223	0.061	0.061	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.880	-0.932	14.277	-10.365	-10.365	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.047	-0.036	14.393	-0.314	-0.314	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.029	0.014	6.954	-0.317	-0.317	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.890	-0.942	12.849	-10.870	-10.870	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.007	-0.012	9.915	-1.091	-1.091	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.004	0.020	11.821	0.004	0.004	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.018	-0.023	7.524	0.389	0.389	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.699	-0.845	7.996	-15.666	-15.666	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.041	-0.001	12.340	0.075	0.075	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.848	0.933	15.513	10.819	10.819	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.886	-0.938	16.501	-10.815	-10.815	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.022	16.475	0.342	0.342	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.018	-0.008	18.812	-0.349	-0.349	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.024	-0.028	16.495	-0.345	-0.345	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.886	-0.945	17.234	-11.354	-11.354	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.850	-0.914	18.915	-10.148	-10.148	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.039	-0.026	13.207	-0.464	-0.464	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.929	0.982	14.252	11.715	11.715	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.002	-0.009	15.691	-0.211	-0.211	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.037	0.029	14.688	-0.101	-0.101	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.052	-0.030	10.303	-0.658	-0.658	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.022	-0.005	12.778	-0.352	-0.352	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.824	-0.918	15.695	-11.354	-11.354	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.891	-0.916	12.022	-13.700	-13.700	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.027	-0.022	11.347	-0.330	-0.330	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.050	-0.015	13.492	0.092	0.092	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.070	-0.041	16.161	0.155	0.155	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.039	-0.011	10.852	0.080	0.080	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.012	-0.004	14.560	0.262	0.262	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.049	13.293	-0.248	-0.248	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.911	-0.931	12.050	-12.724	-12.724	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1360:AAV)