FMO DATABASE

FMODB ID: P2QRX

Calculation Name: 4AAC-A-Xray12

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: 2017-08-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5815851.645603
FMO2-HF: Nuclear repulsion	5675422.016474
FMO2-HF: Total energy	-140429.629129
FMO2-MP2: Total energy	-140839.918517

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.
-253.683	-230.157	99.137	-38.779	-83.889	0.083

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.
-253.683	-230.157	99.137	-38.779	-83.889	-0.083

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 : 0.916 / q_NPA : 0.963

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	0.900	16.044	12.546	12.546	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.098	0.069	18.771	0.248	0.248	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.010	0.017	13.538	-0.473	-0.473	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.045	-0.027	14.462	0.718	0.718	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.901	0.914	16.063	12.733	12.733	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.019	0.009	14.742	0.107	0.107	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.947	-0.970	15.975	-16.144	-16.144	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.024	-0.019	11.726	-0.249	-0.249	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.011	-0.006	10.505	-0.444	-0.444	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.972	0.969	12.879	16.138	16.138	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.009	0.021	11.731	1.205	1.205	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.073	0.040	15.027	0.215	0.215	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.010	0.005	6.510	-0.371	-0.371	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.859	-0.909	13.064	-12.842	-12.842	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.017	-0.004	9.838	-0.549	-0.549	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	-0.006	11.670	0.867	0.867	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.886	-0.959	14.179	-12.662	-12.662	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.845	0.921	12.522	16.197	16.197	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.049	-0.028	10.210	-0.419	-0.419	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	0.004	12.599	0.364	0.364	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.046	-0.046	12.861	-1.036	-1.036	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.028	0.024	9.932	-1.269	-1.269	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.018	-0.004	9.306	0.950	0.950	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.014	-0.017	7.246	-2.652	-2.652	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.047	0.032	2.843	-1.728	1.202	0.616	-0.909	-2.637	0.004
26	A	31	GLY	0	-0.003	0.003	2.129	-25.518	-27.083	11.057	-4.186	-5.307	-0.061
27	A	32	SER	0	-0.055	-0.044	2.966	3.035	3.408	0.625	0.536	-1.534	-0.005
28	A	33	GLY	0	0.101	0.054	2.187	-21.370	-19.109	5.215	-2.801	-4.675	-0.026
29	A	34	ALA	0	0.000	0.003	3.654	-0.516	0.153	0.022	-0.011	-0.680	0.001
30	A	35	TYR	0	0.001	0.004	5.010	0.200	0.200	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.033	0.006	7.265	2.093	2.093	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.040	-0.004	6.021	-2.196	-2.196	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.048	0.023	2.448	-2.428	1.749	3.728	-1.749	-6.156	0.021
34	A	39	CYS	0	-0.071	-0.020	4.864	-2.014	-1.742	-0.001	-0.016	-0.255	0.000
35	A	40	ALA	0	0.036	0.028	6.027	0.298	0.298	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.002	0.002	7.302	1.551	1.551	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.022	-0.003	9.568	-0.574	-0.574	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.736	-0.862	10.698	-16.558	-16.558	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.024	-0.035	12.576	0.836	0.836	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.885	0.960	15.290	13.227	13.227	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.021	-0.014	12.994	0.515	0.515	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.008	0.019	15.719	0.335	0.335	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.020	0.013	10.414	-0.437	-0.437	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.937	0.970	8.350	23.198	23.198	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.024	0.007	6.268	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.014	-0.004	2.354	-2.270	-0.524	1.866	-1.027	-2.586	0.005
47	A	52	VAL	0	-0.003	-0.007	3.248	-1.712	-0.556	0.164	-0.405	-0.914	-0.003
48	A	53	LYS	1	0.809	0.863	2.381	28.323	32.701	3.829	-2.345	-5.863	0.017
49	A	54	LYS	1	0.841	0.925	3.641	20.196	20.343	0.015	0.059	-0.220	0.000
50	A	55	LEU	0	-0.006	-0.003	5.691	-0.629	-0.629	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.036	-0.021	8.492	1.795	1.795	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.961	0.971	11.891	17.037	17.037	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.055	0.059	10.635	0.364	0.364	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.016	11.877	0.209	0.209	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.006	0.002	14.799	1.113	1.113	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.002	-0.008	15.469	0.400	0.400	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.054	14.958	-0.560	-0.560	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.002	0.015	12.292	-0.418	-0.418	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.135	-0.086	10.941	-0.893	-0.893	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.043	0.026	10.250	-0.884	-0.884	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.857	0.932	10.680	12.658	12.658	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.841	0.939	6.540	19.560	19.560	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.025	-0.013	5.845	-2.280	-2.280	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.005	0.013	6.837	-0.840	-0.840	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.820	0.886	4.147	17.313	17.472	-0.001	-0.017	-0.141	0.000
66	A	71	GLU	-1	-0.798	-0.862	1.740	-57.559	-64.231	21.822	-6.671	-8.478	-0.055
67	A	72	LEU	0	0.013	0.000	3.477	0.550	0.563	0.003	0.352	-0.369	0.000
68	A	73	ARG	1	0.904	0.957	6.531	14.721	14.721	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.037	-0.014	2.222	-0.653	-0.269	2.297	-0.704	-1.978	-0.005
70	A	75	LEU	0	-0.008	-0.019	2.195	-2.079	-0.217	5.355	-1.300	-5.917	0.004
71	A	76	LYS	1	0.788	0.876	5.585	14.872	14.917	-0.001	-0.002	-0.043	0.000
72	A	77	HIS	0	-0.068	-0.015	8.304	0.512	0.512	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.080	-0.016	5.856	0.645	0.645	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.930	0.961	8.638	12.176	12.176	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.117	0.056	11.024	0.097	0.097	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.867	-0.929	11.319	-13.770	-13.770	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.001	0.009	11.594	-0.304	-0.304	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.005	6.356	-0.381	-0.381	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.083	-0.016	2.654	-3.682	-1.172	0.941	-0.942	-2.509	0.011
80	A	85	GLY	0	0.081	0.033	5.773	1.884	2.127	-0.001	-0.007	-0.235	0.000
81	A	86	LEU	0	-0.104	-0.050	5.155	-2.824	-2.824	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.003	-0.003	7.043	1.332	1.332	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.840	-0.916	7.517	-15.758	-15.758	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.017	0.007	7.040	-2.323	-2.323	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.017	-0.003	8.442	1.438	1.438	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.009	-0.036	10.493	-0.698	-0.698	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.005	13.306	0.383	0.383	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.009	0.011	16.314	0.631	0.631	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.953	0.965	18.460	10.754	10.754	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.013	0.009	20.898	0.327	0.327	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.057	0.024	19.270	-0.391	-0.391	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.953	-0.976	21.050	-9.796	-9.796	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.967	-0.978	21.428	-11.065	-11.065	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.072	-0.022	13.116	-0.600	-0.600	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.030	-0.047	16.561	-0.192	-0.192	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.956	-0.958	12.278	-17.525	-17.525	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.023	0.006	7.695	0.624	0.624	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.024	0.015	6.819	-1.061	-1.061	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.001	0.002	2.525	-0.063	1.149	0.351	-0.267	-1.296	-0.001
100	A	105	VAL	0	0.012	0.017	3.142	-4.994	-3.559	0.093	-0.694	-0.835	-0.006
101	A	106	THR	0	0.041	0.012	2.375	-9.340	-5.484	3.978	-2.175	-5.659	-0.022
102	A	107	HIS	0	0.094	0.036	4.521	-0.423	-0.093	-0.001	-0.013	-0.316	0.000
103	A	108	LEU	0	-0.044	-0.017	2.541	-4.037	-2.536	0.345	-0.418	-1.428	0.001
104	A	109	MET	0	0.005	0.010	3.509	1.231	1.787	0.003	-0.125	-0.434	0.000
105	A	110	GLY	0	0.017	0.009	3.864	-5.105	-4.586	0.002	-0.159	-0.363	-0.001
106	A	111	ALA	0	-0.037	-0.013	4.864	-4.538	-4.538	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.812	-0.923	3.235	-58.372	-57.134	0.047	-0.523	-0.762	-0.004
108	A	113	LEU	0	0.014	-0.003	6.304	1.214	1.214	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.056	-0.023	6.060	6.211	6.211	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.081	-0.037	3.870	-1.185	-1.001	0.000	-0.022	-0.162	0.000
111	A	116	ILE	0	-0.004	0.002	7.526	2.862	2.862	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.045	0.020	10.672	2.060	2.060	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.859	0.930	10.824	22.768	22.768	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.050	-0.016	11.971	0.748	0.748	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.033	0.021	13.590	1.601	1.601	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.880	0.941	16.268	14.324	14.324	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.024	15.750	0.217	0.217	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.010	0.007	19.497	0.554	0.554	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.758	-0.882	22.206	-11.750	-11.750	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.869	-0.908	23.342	-12.251	-12.251	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.068	0.027	17.999	0.077	0.077	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.046	-0.023	19.150	-0.634	-0.634	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.040	20.290	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.077	0.050	16.757	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.002	-0.004	13.844	-0.368	-0.368	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.008	-0.018	16.383	-0.291	-0.291	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.027	-0.031	17.610	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.006	-0.009	14.678	-0.217	-0.217	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.025	-0.010	12.260	0.064	0.064	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	-0.007	13.545	0.300	0.300	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.851	0.921	15.960	12.764	12.764	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.012	-0.011	11.820	0.243	0.243	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.074	-0.044	10.316	0.241	0.241	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.919	0.972	12.240	10.656	10.656	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.041	0.040	9.691	0.309	0.309	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.003	0.007	7.074	0.111	0.111	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.094	-0.070	10.059	0.410	0.410	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.054	-0.021	12.985	0.271	0.271	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.030	0.013	11.079	0.290	0.290	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.929	-0.979	11.793	-11.024	-11.024	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.051	-0.005	6.015	-0.489	-0.489	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.033	-0.028	9.125	0.227	0.227	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.010	-0.004	6.635	-0.521	-0.521	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.897	0.920	7.851	13.526	13.526	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.814	-0.921	9.556	-21.760	-21.760	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.067	0.056	10.091	-1.329	-1.329	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.827	0.894	8.328	27.305	27.305	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.052	0.028	9.909	-1.016	-1.016	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.029	-0.018	5.161	0.463	0.463	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.017	-0.004	5.314	-4.610	-4.610	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.016	0.014	6.658	3.554	3.554	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.048	0.020	4.769	-1.798	-1.611	-0.001	-0.017	-0.170	0.000
153	A	158	VAL	0	-0.005	-0.012	6.718	3.372	3.372	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.068	-0.029	7.791	-3.449	-3.449	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.946	-0.991	9.836	-21.244	-21.244	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.887	-0.949	12.614	-14.546	-14.546	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.110	-0.052	13.424	0.642	0.642	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.871	-0.909	12.443	-16.059	-16.059	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.020	-0.008	10.416	-1.825	-1.825	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.846	0.908	6.958	19.555	19.555	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.016	-0.006	6.146	-2.237	-2.237	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.025	-0.019	2.213	-3.222	1.030	3.431	-1.931	-5.752	0.012
163	A	168	ASP	-1	-0.907	-0.984	1.613	-34.513	-43.624	25.727	-9.093	-7.522	0.027
164	A	169	PHE	0	-0.004	0.003	3.229	-6.820	-5.435	0.575	1.125	-3.084	0.006
165	A	170	GLY	0	0.060	0.018	2.586	-6.526	-5.223	1.661	-1.070	-1.894	-0.013
166	A	171	LEU	0	-0.045	-0.016	2.189	-1.895	-2.324	5.376	-1.248	-3.699	0.010
167	A	172	ALA	0	-0.029	-0.012	4.997	0.774	0.794	-0.001	-0.004	-0.016	0.000
168	A	173	ARG	1	0.906	0.956	8.680	14.148	14.148	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.026	0.018	7.926	0.448	0.448	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.012	0.005	12.408	0.511	0.511	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.938	-0.982	16.005	-11.489	-11.489	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.917	-0.954	18.503	-10.642	-10.642	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.843	-0.914	13.274	-13.592	-13.592	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	-0.026	14.275	-0.227	-0.227	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.041	0.004	8.865	0.089	0.089	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.025	-0.025	10.005	-0.900	-0.900	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.032	0.000	6.575	-1.324	-1.324	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.035	-0.015	10.303	1.270	1.270	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.012	0.008	11.631	-1.228	-1.228	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.057	-0.033	11.211	-1.031	-1.031	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.879	0.933	13.618	15.866	15.866	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.027	-0.017	13.882	0.137	0.137	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.003	-0.027	12.919	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.872	0.956	13.103	16.344	16.344	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.049	0.029	17.219	0.357	0.357	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.008	19.205	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.780	-0.893	19.688	-11.569	-11.569	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.014	0.011	15.386	0.040	0.040	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.116	-0.034	18.039	-0.536	-0.536	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.062	-0.053	19.966	0.085	0.085	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.006	0.018	19.121	0.071	0.071	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.014	-0.006	21.913	0.365	0.365	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.029	-0.006	23.519	0.330	0.330	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.032	-0.022	21.812	-0.292	-0.292	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.013	-0.023	13.893	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.076	0.078	17.090	-0.307	-0.307	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.083	0.027	13.603	-0.181	-0.181	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.044	-0.051	15.135	-0.446	-0.446	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.029	-0.024	13.746	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.830	11.294	-14.995	-14.995	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.012	0.009	14.185	-0.441	-0.441	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.023	0.015	17.414	0.286	0.286	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.025	-0.030	14.540	-0.064	-0.064	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.013	-0.003	15.220	-0.701	-0.701	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.050	0.022	17.188	-0.149	-0.149	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.115	-0.055	18.149	0.090	0.090	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.022	0.015	13.768	-0.389	-0.389	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.025	0.018	16.869	-0.211	-0.211	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.001	-0.005	19.532	0.324	0.324	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.810	-0.870	14.583	-20.108	-20.108	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.036	-0.017	14.408	-0.164	-0.164	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.033	0.006	18.134	0.304	0.304	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.054	-0.035	21.323	0.264	0.264	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.021	0.029	18.157	0.301	0.301	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.903	0.936	17.930	11.929	11.929	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.013	-0.005	15.985	-0.196	-0.196	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.009	0.020	18.370	0.625	0.625	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.026	-0.014	20.144	0.676	0.676	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.010	18.664	-0.556	-0.556	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.016	0.015	19.726	0.436	0.436	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.027	-0.035	19.925	-0.740	-0.740	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.904	-0.958	21.571	-11.982	-11.982	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.063	0.006	20.575	-0.233	-0.233	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.003	0.013	24.559	0.169	0.169	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.837	-0.919	24.534	-11.741	-11.741	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.058	0.014	20.266	-0.196	-0.196	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.037	-0.011	24.248	0.144	0.144	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.948	0.973	27.337	10.062	10.062	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.040	-0.017	23.200	0.303	0.303	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.012	0.006	23.518	0.143	0.143	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.005	-0.001	26.984	0.233	0.233	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.924	0.978	27.535	10.751	10.751	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	0.009	26.511	0.180	0.180	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.020	-0.024	27.237	0.279	0.279	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.026	0.017	30.667	0.291	0.291	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.054	-0.031	32.487	-0.130	-0.130	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	-0.002	30.678	0.163	0.163	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.027	0.025	33.255	0.179	0.179	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.026	-0.009	35.171	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.930	-0.984	34.395	-7.295	-7.295	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.004	0.021	27.727	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.011	-0.004	31.163	-0.082	-0.082	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.892	0.952	32.852	7.127	7.127	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.778	0.874	28.104	8.669	8.669	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.040	0.008	28.269	-0.176	-0.176	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.042	0.028	26.594	0.214	0.214	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.005	27.922	0.305	0.305	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.895	-0.962	29.831	-7.417	-7.417	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	0.006	30.795	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.014	-0.004	28.256	-0.074	-0.074	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.930	0.972	30.241	7.837	7.837	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.005	0.011	33.208	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.042	0.058	30.795	0.047	0.047	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.012	-0.003	30.074	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.055	-0.036	33.845	0.081	0.081	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.060	-0.073	36.865	0.251	0.251	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.067	-0.035	32.440	0.039	0.039	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.033	-0.013	36.725	-0.037	-0.037	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.031	0.004	37.634	-0.276	-0.276	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.024	0.030	33.545	0.146	0.146	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.023	0.000	36.582	-0.021	-0.021	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.870	0.917	32.391	8.884	8.884	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.062	-0.014	30.018	0.241	0.241	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	0.002	34.244	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.074	0.018	27.800	-0.150	-0.150	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.024	0.018	30.978	-0.241	-0.241	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.067	-0.048	32.741	0.074	0.074	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.001	0.005	27.487	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.019	-0.007	24.082	-0.349	-0.349	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.006	0.001	28.432	0.133	0.133	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.014	29.356	-0.239	-0.239	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.002	0.017	27.205	-0.123	-0.123	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.004	-0.016	28.138	0.687	0.687	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.009	29.647	-0.163	-0.163	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.000	0.005	30.113	0.030	0.030	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.069	0.027	25.922	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.046	-0.023	27.167	-0.240	-0.240	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.852	-0.933	29.443	-9.165	-9.165	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.017	22.912	0.062	0.062	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.035	0.006	23.244	-0.153	-0.153	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.844	-0.896	26.000	-9.303	-9.303	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.854	0.936	26.158	9.190	9.190	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.016	0.006	19.967	-0.136	-0.136	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.017	22.688	-0.195	-0.195	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.018	24.723	0.341	0.341	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.013	-0.018	24.758	-0.251	-0.251	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.799	-0.909	24.974	-8.955	-8.955	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.041	0.022	21.238	0.120	0.120	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.786	-0.857	22.764	-9.054	-9.054	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.851	0.915	25.298	8.344	8.344	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.724	0.858	19.799	11.313	11.313	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.029	22.084	0.128	0.128	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.032	-0.008	19.500	-0.395	-0.395	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.027	16.017	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.019	0.006	18.085	0.018	0.018	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.010	20.385	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.011	20.532	0.163	0.163	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.005	18.422	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.028	0.039	22.269	0.060	0.060	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.066	-0.022	25.361	0.206	0.206	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	0.003	27.256	-0.139	-0.139	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.091	-0.075	23.616	-0.095	-0.095	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.001	-0.010	21.681	-0.332	-0.332	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.018	-0.017	25.984	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.074	-0.030	27.187	0.142	0.142	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.031	-0.045	22.156	-0.108	-0.108	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.121	-0.036	23.773	0.157	0.157	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.825	-0.929	24.280	-9.263	-9.263	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.042	-0.023	23.920	-0.179	-0.179	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.983	-0.979	23.920	-8.809	-8.809	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.856	-0.917	21.543	-11.100	-11.100	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.813	-0.876	19.041	-11.165	-11.165	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.011	16.773	0.260	0.260	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.057	-0.053	15.698	-0.289	-0.289	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.005	12.217	0.065	0.065	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.879	-0.930	14.277	-10.329	-10.329	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.046	-0.037	14.393	-0.312	-0.312	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.028	0.013	6.950	-0.305	-0.305	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.889	-0.943	12.884	-10.855	-10.855	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.004	-0.013	9.951	-1.091	-1.091	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.005	0.020	11.833	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.014	-0.018	7.514	0.394	0.394	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.706	-0.850	7.997	-15.627	-15.627	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.061	-0.018	12.332	0.135	0.135	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.866	0.945	15.538	10.802	10.802	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.886	-0.939	16.472	-10.818	-10.818	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.022	16.372	0.336	0.336	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.022	-0.005	18.826	-0.347	-0.347	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.020	-0.026	16.521	-0.351	-0.351	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.887	-0.947	17.247	-11.380	-11.380	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.852	-0.916	18.924	-10.140	-10.140	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.045	-0.027	13.166	-0.479	-0.479	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.928	0.980	14.259	11.755	11.755	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.009	-0.007	15.698	-0.200	-0.200	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.020	0.024	14.699	-0.091	-0.091	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.048	-0.028	10.321	-0.643	-0.643	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.024	-0.004	12.780	-0.397	-0.397	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.828	-0.920	15.696	-11.366	-11.366	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.898	-0.932	12.028	-13.669	-13.669	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.034	-0.026	11.394	-0.345	-0.345	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.049	-0.017	13.522	0.085	0.085	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.068	-0.040	16.206	0.156	0.156	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.039	-0.011	10.893	0.084	0.084	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.011	-0.003	14.609	0.259	0.259	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.048	13.325	-0.245	-0.245	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.933	12.115	-12.706	-12.706	0.000	0.000	0.000	0.000

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