FMO DATABASE

FMODB ID: PJG9X

Calculation Name: 1M7Q-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1h)-one | sulfate ion

Ligand 3-letter code: DQO | SO4

Ligand of Interest (LOI): DQO

Structure Source: PDB

PDB ID: 1M7Q

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	DQO
LigandFragmentNumber	347
LigandCharge	DQO=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5774452.869037
FMO2-HF: Nuclear repulsion	5633166.299959
FMO2-HF: Total energy	-141286.569078
FMO2-MP2: Total energy	-141696.929017

3D Structure Molmil

Snapshot

Ligand structure

DQO

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.
-240.335	-232.034	95.082	-32.982	-70.398	0.066

Interactive mode: IFIE and PIEDA for fragment #347(A:501:DQO)

Summations of interaction energy for fragment #347(A:501:DQO)

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.
-240.335	-232.034	95.082	-32.982	-70.398	-0.066

Interaction energy analysis for fragmet #347(A:501:DQO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.995

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	0.846	0.899	16.393	11.601	11.601	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.052	0.057	18.963	-0.093	-0.093	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.056	0.012	13.714	-0.197	-0.197	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.017	-0.017	15.079	0.568	0.568	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.913	0.953	16.587	11.801	11.801	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.037	0.011	15.212	0.497	0.497	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.987	-0.981	16.346	-14.530	-14.530	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.020	-0.002	11.631	0.113	0.113	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.073	0.029	9.021	0.311	0.311	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.923	0.955	12.963	14.500	14.500	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.017	0.023	12.688	0.837	0.837	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.012	-0.005	15.308	0.009	0.009	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.052	-0.030	6.983	-0.529	-0.529	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.890	-0.961	13.266	-12.103	-12.103	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.005	0.001	10.525	-0.670	-0.670	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.027	-0.009	11.818	0.821	0.821	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.853	-0.941	14.360	-11.100	-11.100	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.815	0.896	12.982	14.591	14.591	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.050	-0.036	10.034	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.019	12.938	0.286	0.286	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.023	-0.015	13.521	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.004	0.003	9.428	-0.589	-0.589	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.008	0.002	9.062	0.699	0.699	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.017	-0.016	7.970	-0.966	-0.966	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.015	-0.014	3.457	0.260	0.862	0.169	-0.102	-0.668	0.000
26	A	31	GLY	0	0.056	0.032	4.960	-3.579	-3.374	0.000	-0.012	-0.192	0.000
27	A	32	SER	0	-0.064	-0.047	5.968	3.076	3.076	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.045	0.016	4.848	-5.501	-5.438	-0.001	-0.006	-0.056	0.000
29	A	34	ALA	0	0.017	0.012	6.089	2.563	2.563	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.033	-0.012	2.455	-5.692	-4.563	4.216	-1.224	-4.120	-0.013
31	A	36	GLY	0	0.023	0.010	6.147	2.288	2.288	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.074	-0.027	6.825	0.436	0.436	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.001	0.005	2.723	-3.242	0.016	0.489	-1.142	-2.605	0.009
34	A	39	CYS	0	-0.040	0.009	5.221	0.994	0.994	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.026	0.042	5.429	-0.263	-0.112	-0.001	-0.011	-0.139	0.000
36	A	41	ALA	0	0.014	-0.007	6.606	0.355	0.355	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.036	-0.011	9.562	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.711	-0.791	11.094	-14.395	-14.395	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.029	-0.026	12.836	0.496	0.496	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.958	15.170	12.302	12.302	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.045	12.459	0.282	0.282	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.012	14.612	0.238	0.238	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.017	0.009	9.137	-0.072	-0.072	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.926	0.974	7.984	15.223	15.223	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.019	-0.005	5.518	-0.370	-0.370	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.009	-0.004	2.084	-0.578	0.434	3.726	-1.605	-3.132	0.001
47	A	52	VAL	0	-0.006	-0.013	3.407	-4.148	-2.692	0.068	-0.525	-0.999	-0.002
48	A	53	LYS	1	0.897	0.950	2.605	43.755	47.958	2.074	-1.858	-4.419	0.014
49	A	54	LYS	1	0.869	0.961	3.982	19.574	19.796	0.003	-0.022	-0.202	0.000
50	A	55	LEU	0	-0.006	-0.012	6.515	-2.152	-2.152	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.030	0.011	9.203	1.401	1.401	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.920	0.960	12.105	17.463	17.463	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.033	0.025	11.756	-0.303	-0.303	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.007	13.663	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.016	0.001	14.831	1.637	1.637	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.029	0.001	17.920	0.720	0.720	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.094	0.041	19.284	-0.609	-0.609	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.021	0.019	16.399	-0.377	-0.377	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.020	-0.005	13.352	0.092	0.092	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.025	0.018	14.681	-0.857	-0.857	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.856	0.936	15.110	14.743	14.743	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.801	0.893	8.226	28.665	28.665	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.022	-0.025	9.895	-2.047	-2.047	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.036	0.043	10.080	-0.415	-0.415	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.793	0.856	11.262	19.926	19.926	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.872	-0.940	4.672	-37.740	-37.522	-0.001	-0.006	-0.211	0.000
67	A	72	LEU	0	0.001	0.002	7.107	-0.688	-0.688	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.884	0.942	8.152	15.941	15.941	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.003	-0.001	7.978	0.060	0.060	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.018	-0.020	2.517	-1.779	-0.272	0.775	-0.630	-1.651	0.000
71	A	76	LYS	1	0.783	0.874	6.339	16.055	16.055	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.040	-0.016	9.297	0.709	0.709	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.018	7.828	1.364	1.364	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.928	0.969	9.674	15.079	15.079	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.076	0.040	11.300	0.070	0.070	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.833	-0.917	11.500	-15.825	-15.825	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.008	-0.004	11.066	0.004	0.004	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.007	7.988	-1.966	-1.966	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.066	-0.022	2.522	-1.483	0.321	0.592	-0.454	-1.943	-0.002
80	A	85	GLY	0	0.066	0.043	5.758	0.435	0.435	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.049	-0.020	3.595	-3.161	-2.687	0.010	-0.082	-0.402	0.000
82	A	87	LEU	0	-0.021	-0.014	5.924	1.576	1.576	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.830	-0.921	6.564	-14.555	-14.555	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.013	6.245	-1.836	-1.836	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	-0.008	7.891	1.179	1.179	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.006	-0.025	10.530	-0.667	-0.667	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.017	-0.009	13.277	0.389	0.389	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.041	0.005	16.040	0.600	0.600	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.911	0.936	18.399	10.316	10.316	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.003	0.005	21.099	0.211	0.211	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.050	0.015	19.545	-0.474	-0.474	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.931	-0.975	20.912	-10.556	-10.556	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.878	-0.927	20.920	-11.125	-11.125	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.060	-0.016	12.999	-0.660	-0.660	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.044	16.440	-0.489	-0.489	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.885	-0.928	12.640	-17.315	-17.315	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.023	0.004	7.810	0.708	0.708	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.021	0.015	6.767	-1.578	-1.578	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.002	2.573	-0.308	1.047	1.254	-0.863	-1.747	0.007
100	A	105	VAL	0	0.010	0.008	2.724	-7.030	-4.738	0.402	-1.193	-1.502	-0.016
101	A	106	THR	0	-0.005	-0.016	2.451	-2.840	-1.249	5.594	-1.512	-5.673	-0.001
102	A	107	HIS	0	0.117	0.047	4.275	-0.428	0.290	0.000	-0.246	-0.472	-0.001
103	A	108	LEU	0	-0.064	-0.019	1.882	-23.499	-20.992	8.618	-5.126	-6.000	-0.041
104	A	109	MET	0	-0.012	-0.019	1.601	3.323	-19.020	38.640	-10.323	-5.973	0.049
105	A	110	GLY	0	-0.001	0.001	2.068	-8.773	-10.347	3.636	1.077	-3.138	0.021
106	A	111	ALA	0	-0.007	-0.013	2.291	-9.765	-7.918	4.843	-2.163	-4.527	-0.010
107	A	112	ASP	-1	-0.868	-0.926	2.489	-43.085	-43.302	2.619	1.566	-3.968	-0.015
108	A	113	LEU	0	0.048	0.017	3.270	3.754	3.811	0.055	0.164	-0.276	0.000
109	A	114	ASN	0	-0.016	-0.009	6.328	4.640	4.640	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.132	-0.065	3.952	-0.128	0.190	0.001	-0.051	-0.268	0.000
111	A	116	ILE	0	0.082	0.034	6.403	1.926	1.926	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.005	0.011	9.244	1.525	1.525	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.934	0.974	8.985	22.851	22.851	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.086	-0.032	11.230	0.817	0.817	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.022	0.000	12.706	0.615	0.615	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.926	0.981	15.311	12.768	12.768	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.028	0.003	13.384	0.316	0.316	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.010	-0.026	17.585	0.460	0.460	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.758	-0.891	19.862	-11.995	-11.995	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.795	-0.897	21.606	-11.183	-11.183	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.011	0.037	16.307	-0.542	-0.542	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.018	-0.017	16.763	-0.726	-0.726	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.004	0.003	17.624	-0.446	-0.446	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.057	0.022	14.645	-0.412	-0.412	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	0.001	11.105	-0.655	-0.655	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.005	-0.013	13.679	-0.989	-0.989	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.003	-0.013	15.884	-0.469	-0.469	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.029	0.029	12.771	-0.634	-0.634	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.009	11.415	-0.706	-0.706	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.009	13.489	-0.261	-0.261	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.845	0.921	16.302	14.411	14.411	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.010	13.654	0.201	0.201	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.047	-0.044	13.884	-0.382	-0.382	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.867	0.941	15.837	12.910	12.910	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.003	0.012	12.179	0.475	0.475	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.008	-0.007	11.197	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.079	-0.073	14.500	1.096	1.096	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.072	-0.007	17.888	0.682	0.682	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.006	0.005	15.877	0.601	0.601	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.936	-0.977	17.418	-13.602	-13.602	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.075	-0.011	11.940	-0.588	-0.588	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.011	-0.025	15.263	0.021	0.021	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.016	-0.022	7.654	2.314	2.314	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.809	0.880	11.378	18.509	18.509	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.924	-0.972	7.775	-33.885	-33.885	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.045	0.044	8.316	-3.632	-3.632	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.949	0.974	6.141	42.798	42.798	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.075	0.028	8.372	-2.339	-2.339	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.002	-0.010	4.740	1.984	2.147	-0.001	-0.010	-0.152	0.000
150	A	155	ASN	0	-0.106	-0.035	3.903	-19.133	-18.338	0.004	-0.154	-0.645	-0.001
151	A	156	LEU	0	-0.023	-0.008	5.262	2.654	2.812	-0.001	-0.012	-0.146	0.000
152	A	157	ALA	0	0.016	0.005	2.523	0.521	-3.122	7.851	-1.435	-2.773	0.000
153	A	158	VAL	0	-0.022	-0.001	3.763	2.404	1.705	0.076	0.971	-0.348	-0.001
154	A	159	ASN	0	-0.043	-0.037	6.359	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.964	-0.988	8.264	-13.317	-13.317	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.854	-0.912	11.515	-13.456	-13.456	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.132	-0.089	11.414	0.047	0.047	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.833	-0.882	10.401	-15.726	-15.726	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.054	-0.043	8.148	-1.240	-1.240	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.892	0.939	6.566	21.975	21.975	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.033	-0.025	6.211	-3.103	-3.103	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.030	-0.030	2.551	-5.607	-2.501	4.199	-1.187	-6.118	0.002
163	A	168	ASP	-1	-0.850	-0.944	2.287	-99.921	-95.065	5.137	-4.711	-5.282	-0.066
164	A	169	PHE	0	0.098	0.054	5.016	5.111	5.305	-0.001	-0.014	-0.180	0.000
165	A	170	GLY	0	-0.027	-0.026	6.667	-0.733	-0.733	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.049	-0.010	3.041	0.956	1.472	0.037	-0.081	-0.471	0.000
167	A	172	ALA	0	-0.047	-0.040	7.802	2.925	2.925	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.930	0.971	9.078	22.129	22.129	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.018	0.020	7.160	-2.245	-2.245	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.029	-0.006	11.253	2.402	2.402	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.885	-0.951	14.110	-16.979	-16.979	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.984	-0.991	15.946	-18.444	-18.444	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.818	-0.900	10.125	-28.749	-28.749	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.070	-0.021	12.915	-1.047	-1.047	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.026	0.013	14.948	1.618	1.618	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.023	0.009	17.335	-0.520	-0.520	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.020	-0.007	18.626	-0.588	-0.588	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.017	0.021	13.430	-0.550	-0.550	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.060	0.010	11.205	0.090	0.090	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.075	-0.056	9.001	-0.972	-0.972	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.819	0.884	11.130	17.695	17.695	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.044	0.000	14.393	0.449	0.449	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.023	-0.029	12.055	0.147	0.147	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.907	0.972	12.719	22.604	22.604	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.051	0.030	15.760	0.820	0.820	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.026	0.009	19.089	-0.192	-0.192	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.777	-0.905	21.444	-14.267	-14.267	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.002	-0.009	15.707	0.209	0.209	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.097	-0.008	18.622	-0.746	-0.746	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.015	-0.028	19.558	0.136	0.136	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.027	-0.003	21.083	0.274	0.274	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.025	0.014	23.493	0.545	0.545	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.003	-0.012	25.052	0.575	0.575	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.009	24.088	-0.862	-0.862	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.007	0.030	18.046	-0.125	-0.125	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.095	0.052	21.974	-0.479	-0.479	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.120	0.028	18.968	-0.721	-0.721	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.004	-0.004	18.962	-0.431	-0.431	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.051	-0.025	16.403	0.034	0.034	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.839	14.339	-21.687	-21.687	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.022	0.000	16.219	-0.528	-0.528	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.008	17.715	0.648	0.648	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.018	13.509	0.024	0.024	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.002	-0.003	15.218	-0.490	-0.490	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.016	16.595	0.243	0.243	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.040	16.256	0.458	0.458	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.008	11.913	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.021	15.663	0.238	0.238	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.011	0.002	17.930	0.573	0.573	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.850	-0.898	14.255	-20.137	-20.137	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.024	-0.015	12.523	0.350	0.350	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.043	-0.011	16.401	0.651	0.651	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.070	-0.030	20.073	0.508	0.508	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.018	-0.013	17.389	0.402	0.402	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.858	0.918	18.391	13.728	13.728	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.029	16.494	0.136	0.136	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.020	0.018	18.643	0.751	0.751	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.015	-0.006	19.356	0.868	0.868	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.003	0.003	18.813	-0.666	-0.666	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.016	-0.002	19.873	0.585	0.585	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.057	-0.056	20.081	-0.787	-0.787	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.830	-0.916	21.068	-13.275	-13.275	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.017	19.061	0.454	0.454	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	0.000	22.188	0.266	0.266	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.852	-0.912	24.364	-12.578	-12.578	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.039	-0.012	17.552	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.014	0.006	22.874	0.090	0.090	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.928	0.959	24.993	11.034	11.034	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.007	0.005	22.859	0.382	0.382	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.008	21.048	0.190	0.190	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.030	-0.027	25.249	0.316	0.316	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.908	0.973	28.748	10.070	10.070	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.011	0.007	25.374	0.351	0.351	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.026	-0.027	26.278	0.339	0.339	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.012	0.023	29.323	0.235	0.235	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.023	-0.012	30.975	-0.238	-0.238	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.012	-0.004	30.303	0.100	0.100	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.056	0.042	32.775	0.279	0.279	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.018	35.364	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.940	-0.988	35.529	-8.855	-8.855	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.054	0.034	28.751	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.043	0.017	32.294	-0.184	-0.184	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.908	0.958	33.941	8.269	8.269	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.794	0.879	30.869	10.230	10.230	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.053	0.005	29.173	-0.367	-0.367	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.021	0.006	29.846	0.263	0.263	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.012	-0.014	27.507	0.374	0.374	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.906	-0.947	30.756	-8.618	-8.618	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.016	0.013	31.722	0.192	0.192	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.025	0.008	28.904	0.022	0.022	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.905	0.940	30.707	9.287	9.287	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.022	-0.020	33.309	0.291	0.291	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.042	0.038	29.099	0.010	0.010	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	0.035	29.677	0.129	0.129	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.067	-0.033	32.915	0.269	0.269	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.089	-0.061	34.686	0.235	0.235	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.015	30.835	0.084	0.084	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.017	-0.012	35.449	0.145	0.145	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.005	-0.002	36.119	-0.330	-0.330	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.008	-0.013	33.500	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.018	0.015	35.174	-0.137	-0.137	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.900	0.958	30.780	9.822	9.822	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.008	31.460	0.232	0.232	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	-0.009	32.912	-0.279	-0.279	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.085	0.014	26.315	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.031	29.930	-0.231	-0.231	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.043	-0.024	32.187	0.092	0.092	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.069	-0.019	27.205	0.009	0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.035	-0.022	23.358	-0.273	-0.273	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.038	0.013	27.670	0.136	0.136	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.035	-0.015	28.335	-0.208	-0.208	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.010	0.009	25.708	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.058	0.029	26.241	0.589	0.589	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.024	0.002	27.888	-0.276	-0.276	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.014	0.001	28.044	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.026	0.015	23.969	-0.253	-0.253	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.022	25.524	-0.327	-0.327	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.805	-0.887	27.779	-10.174	-10.174	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.002	-0.005	21.906	-0.117	-0.117	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.015	-0.018	21.573	-0.364	-0.364	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.899	-0.953	24.928	-10.171	-10.171	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.859	0.940	27.094	10.284	10.284	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.002	0.021	20.940	-0.343	-0.343	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.049	-0.013	20.941	-0.390	-0.390	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.002	0.008	24.310	0.515	0.515	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.023	0.003	25.561	-0.415	-0.415	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.851	-0.946	26.106	-10.839	-10.839	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.006	0.000	23.864	0.250	0.250	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.820	-0.885	25.702	-10.981	-10.981	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.781	0.894	28.608	9.802	9.802	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.713	0.877	21.435	13.872	13.872	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.004	0.021	24.120	0.084	0.084	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.016	-0.012	23.724	-0.643	-0.643	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.021	19.913	0.226	0.226	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.006	21.755	0.172	0.172	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.017	0.001	24.150	0.148	0.148	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.008	22.281	0.334	0.334	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.025	-0.003	19.556	0.122	0.122	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.020	0.036	23.391	0.241	0.241	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.116	-0.068	25.633	0.364	0.364	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	-0.004	26.413	-0.187	-0.187	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.092	-0.050	21.168	-0.067	-0.067	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.003	-0.015	19.773	-0.299	-0.299	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.008	0.012	24.153	-0.049	-0.049	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.102	-0.053	23.394	0.508	0.508	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.024	-0.025	20.455	-0.144	-0.144	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.124	-0.068	23.285	0.286	0.286	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.791	-0.897	24.417	-10.022	-10.022	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.097	-0.041	25.043	-0.351	-0.351	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.975	26.478	-9.625	-9.625	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.882	-0.935	21.583	-12.380	-12.380	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.805	-0.868	20.898	-12.889	-12.889	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.003	-0.002	18.129	0.191	0.191	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.015	-0.017	18.788	-0.619	-0.619	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.012	15.848	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.898	-0.930	17.219	-12.094	-12.094	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.014	-0.039	17.913	-0.571	-0.571	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.013	0.014	12.939	-0.496	-0.496	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.862	-0.915	17.280	-12.372	-12.372	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.020	-0.009	16.418	-1.217	-1.217	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.005	0.000	18.297	-0.072	-0.072	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.041	-0.025	14.149	0.289	0.289	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.716	-0.840	15.617	-17.973	-17.973	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.027	0.003	19.550	-0.132	-0.132	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.909	0.975	20.528	12.784	12.784	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.916	-0.952	22.856	-12.321	-12.321	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.034	-0.022	21.319	0.361	0.361	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	0.010	23.965	-0.347	-0.347	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.005	-0.017	20.107	-0.400	-0.400	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.909	-0.959	20.378	-12.116	-12.116	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.838	-0.916	21.494	-10.914	-10.914	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.009	-0.003	17.459	-0.499	-0.499	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.910	0.962	16.642	12.664	12.664	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.016	-0.003	17.038	-0.084	-0.084	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.005	0.005	17.403	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.067	-0.044	11.820	-0.773	-0.773	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.004	-0.006	13.511	-0.259	-0.259	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.850	-0.925	15.483	-12.020	-12.020	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.897	-0.939	12.135	-14.860	-14.860	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.010	10.419	-0.321	-0.321	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.030	-0.017	12.331	0.076	0.076	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.004	15.169	0.337	0.337	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.011	9.448	-0.082	-0.082	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.014	12.985	0.582	0.582	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.101	-0.049	12.196	-0.415	-0.415	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.909	-0.939	11.093	-13.012	-13.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:501:DQO)