FMO DATABASE

FMODB ID: PKG3P

Calculation Name: 1M7Q-A-Xray9

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: 2017-05-08

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. 1.20170327
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	-5774348.644519
FMO2-HF: Nuclear repulsion	5633062.200957
FMO2-HF: Total energy	-141286.443562
FMO2-MP2: Total energy	-141697.160328

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.
-242.314	-240.258	105.707	-37.720	-70.039	0.055

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.
-242.314	-240.258	105.707	-37.72	-70.039	-0.055

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 : 0.945 / q_NPA : 1.009

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	0.848	0.898	16.386	11.600	11.600	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.049	0.057	18.943	-0.103	-0.103	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.060	0.014	13.697	-0.193	-0.193	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.019	-0.018	15.039	0.570	0.570	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.927	0.962	16.568	11.748	11.748	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.050	0.015	15.212	0.465	0.465	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.925	-0.930	16.346	-14.519	-14.519	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.021	0.001	11.680	0.120	0.120	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.079	0.033	8.940	0.360	0.360	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.835	0.904	12.943	13.862	13.862	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.018	0.012	12.682	0.884	0.884	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.012	-0.015	15.308	0.016	0.016	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.049	-0.032	6.971	-0.386	-0.386	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.895	-0.963	13.267	-12.106	-12.106	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.001	0.002	10.512	-0.673	-0.673	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.008	11.811	0.826	0.826	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.856	-0.942	14.339	-11.097	-11.097	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.808	0.887	12.960	14.575	14.575	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.044	-0.034	10.003	-0.200	-0.200	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.019	0.020	12.918	0.281	0.281	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.012	13.518	-0.235	-0.235	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.000	-0.001	9.401	-0.592	-0.592	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.008	0.001	9.036	0.712	0.712	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.010	-0.009	7.970	-0.981	-0.981	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.023	-0.015	3.443	0.297	0.902	0.175	-0.104	-0.676	0.000
26	A	31	GLY	0	0.055	0.032	4.948	-3.585	-3.381	0.000	-0.011	-0.193	0.000
27	A	32	SER	0	-0.057	-0.045	5.955	2.916	2.916	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.042	0.016	4.848	-5.551	-5.488	-0.001	-0.006	-0.056	0.000
29	A	34	ALA	0	0.019	0.012	6.092	2.666	2.666	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.041	-0.016	2.454	-5.825	-4.677	4.169	-1.203	-4.114	-0.013
31	A	36	GLY	0	0.024	0.011	6.139	2.314	2.314	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.066	-0.025	6.812	0.507	0.507	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.002	0.007	2.701	-2.950	0.256	0.484	-1.113	-2.577	0.008
34	A	39	CYS	0	-0.029	0.004	5.217	0.748	0.748	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.036	0.051	5.447	-0.246	-0.095	-0.001	-0.010	-0.139	0.000
36	A	41	ALA	0	0.015	-0.006	6.606	0.342	0.342	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.037	-0.013	9.563	-0.160	-0.160	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.708	-0.785	11.066	-14.385	-14.385	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.026	-0.026	12.844	0.511	0.511	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.955	15.137	12.294	12.294	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.002	-0.041	12.425	0.298	0.298	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.010	0.011	14.660	0.230	0.230	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.021	0.010	9.139	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.924	0.974	7.979	15.169	15.169	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.020	-0.006	5.526	-0.380	-0.380	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.013	-0.006	2.060	-0.518	0.407	3.905	-1.650	-3.181	0.001
47	A	52	VAL	0	-0.007	-0.019	3.394	-4.147	-2.676	0.070	-0.531	-1.010	-0.002
48	A	53	LYS	1	0.885	0.941	2.590	43.430	47.700	2.181	-1.929	-4.522	0.015
49	A	54	LYS	1	0.828	0.917	3.973	19.546	19.767	0.003	-0.022	-0.203	0.000
50	A	55	LEU	0	-0.003	-0.011	6.495	-2.130	-2.130	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.030	0.013	9.201	1.381	1.381	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.916	0.957	12.099	17.434	17.434	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.040	0.028	11.749	-0.308	-0.308	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.058	0.006	13.644	0.029	0.029	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.020	0.000	14.798	1.662	1.662	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.026	0.001	17.941	0.718	0.718	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.097	0.044	19.284	-0.606	-0.606	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.021	0.019	16.382	-0.386	-0.386	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.013	-0.003	13.297	0.087	0.087	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.024	0.015	14.681	-0.868	-0.868	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.852	0.933	15.110	14.746	14.746	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.788	0.880	8.199	28.705	28.705	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.016	-0.021	9.892	-2.037	-2.037	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.035	0.042	10.080	-0.382	-0.382	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.787	0.847	11.245	19.886	19.886	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.857	-0.925	4.670	-37.733	-37.514	-0.001	-0.006	-0.213	0.000
67	A	72	LEU	0	0.003	0.004	7.094	-0.684	-0.684	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.883	0.940	8.152	15.924	15.924	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.001	-0.001	7.950	0.058	0.058	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.016	-0.018	2.476	-1.827	-0.333	0.834	-0.643	-1.685	0.000
71	A	76	LYS	1	0.772	0.843	6.320	16.069	16.069	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.044	-0.019	9.297	0.720	0.720	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.016	7.799	1.324	1.324	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.937	0.970	9.657	15.069	15.069	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.072	0.039	11.285	0.046	0.046	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.828	-0.914	11.487	-15.829	-15.829	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.003	0.007	11.065	0.008	0.008	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.033	-0.007	7.969	-1.979	-1.979	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.066	-0.024	2.505	-1.536	0.286	0.631	-0.468	-1.985	-0.002
80	A	85	GLY	0	0.067	0.044	5.741	0.419	0.419	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.046	-0.019	3.572	-3.172	-2.691	0.011	-0.086	-0.405	0.000
82	A	87	LEU	0	-0.020	-0.016	5.924	1.582	1.582	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.922	6.554	-14.551	-14.551	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.010	0.017	6.245	-1.842	-1.842	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	-0.010	7.891	1.176	1.176	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.026	10.514	-0.678	-0.678	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.014	-0.010	13.261	0.385	0.385	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.047	0.001	16.023	0.598	0.598	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.917	0.941	18.399	10.316	10.316	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.001	0.000	21.099	0.228	0.228	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.049	0.016	19.509	-0.465	-0.465	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.930	-0.973	20.912	-10.551	-10.551	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.879	-0.926	20.897	-11.123	-11.123	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.062	-0.017	12.996	-0.671	-0.671	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.030	-0.039	16.418	-0.489	-0.489	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.843	-0.883	12.634	-17.343	-17.343	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.021	0.006	7.803	0.712	0.712	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.018	0.014	6.767	-1.577	-1.577	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.008	0.001	2.542	-0.315	1.021	1.327	-0.882	-1.781	0.007
100	A	105	VAL	0	0.008	0.008	2.705	-7.135	-4.835	0.437	-1.206	-1.530	-0.016
101	A	106	THR	0	-0.006	-0.018	2.336	-2.777	-1.294	5.808	-1.551	-5.740	-0.001
102	A	107	HIS	0	0.116	0.048	4.297	-0.522	0.176	0.000	-0.235	-0.463	-0.001
103	A	108	LEU	0	-0.068	-0.020	1.902	-22.855	-20.187	8.062	-4.825	-5.905	-0.038
104	A	109	MET	0	-0.017	-0.028	1.520	1.920	-26.574	48.841	-15.184	-5.163	0.057
105	A	110	GLY	0	-0.002	-0.001	2.068	-8.852	-10.484	3.686	1.115	-3.169	0.021
106	A	111	ALA	0	-0.006	-0.014	2.285	-9.741	-7.916	4.915	-2.175	-4.564	-0.009
107	A	112	ASP	-1	-0.876	-0.928	2.470	-43.225	-43.507	2.740	1.558	-4.017	-0.015
108	A	113	LEU	0	0.046	0.016	3.253	3.841	3.881	0.059	0.180	-0.278	0.000
109	A	114	ASN	0	-0.014	-0.008	6.369	4.682	4.682	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.121	-0.059	3.936	-0.316	0.009	0.001	-0.053	-0.273	0.000
111	A	116	ILE	0	0.081	0.034	6.352	1.972	1.972	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.003	0.010	9.234	1.524	1.524	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.929	0.971	8.955	22.862	22.862	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.084	-0.030	11.215	0.823	0.823	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.029	0.002	12.699	0.588	0.588	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.920	0.979	15.302	12.777	12.777	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.033	0.004	13.360	0.299	0.299	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.006	-0.030	17.574	0.430	0.430	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.756	-0.885	19.851	-11.997	-11.997	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.790	-0.893	21.598	-11.178	-11.178	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.008	0.041	16.291	-0.542	-0.542	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.022	-0.019	16.755	-0.728	-0.728	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.002	0.004	17.624	-0.471	-0.471	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.065	0.024	14.648	-0.419	-0.419	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	0.001	11.081	-0.667	-0.667	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.004	-0.012	13.679	-0.987	-0.987	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.007	-0.014	15.884	-0.456	-0.456	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	0.032	12.771	-0.613	-0.613	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.010	11.405	-0.720	-0.720	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.008	-0.010	13.489	-0.257	-0.257	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.841	0.913	16.298	14.419	14.419	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.019	0.010	13.642	0.196	0.196	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.047	-0.045	13.861	-0.391	-0.391	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.852	0.922	15.820	12.918	12.918	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.008	0.015	12.149	0.430	0.430	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.009	-0.008	11.151	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.079	-0.077	14.480	1.117	1.117	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.076	-0.008	17.869	0.700	0.700	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.004	15.864	0.598	0.598	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.939	-0.977	17.397	-13.594	-13.594	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.074	-0.011	11.906	-0.585	-0.585	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.009	-0.022	15.266	0.005	0.005	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.007	-0.013	7.658	2.285	2.285	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.804	0.859	11.384	18.521	18.521	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.919	-0.970	7.778	-33.948	-33.948	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.049	0.050	8.319	-3.693	-3.693	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.945	0.972	6.128	42.896	42.896	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.083	0.032	8.372	-2.354	-2.354	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.000	-0.011	4.733	1.923	2.087	-0.001	-0.010	-0.153	0.000
150	A	155	ASN	0	-0.114	-0.045	3.905	-19.197	-18.393	0.004	-0.155	-0.652	-0.001
151	A	156	LEU	0	-0.027	-0.008	5.263	2.616	2.776	-0.001	-0.012	-0.146	0.000
152	A	157	ALA	0	0.019	0.004	2.520	0.539	-3.109	7.864	-1.437	-2.779	0.000
153	A	158	VAL	0	-0.021	0.001	3.763	2.454	1.759	0.075	0.968	-0.347	-0.001
154	A	159	ASN	0	-0.036	-0.034	6.367	0.094	0.094	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.970	-0.982	8.264	-13.294	-13.294	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.837	-0.905	11.515	-13.435	-13.435	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.149	-0.104	11.403	0.053	0.053	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.834	-0.883	10.385	-15.727	-15.727	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.056	-0.045	8.141	-1.269	-1.269	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.880	0.930	6.557	21.974	21.974	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.033	-0.025	6.211	-3.133	-3.133	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.033	-0.034	2.521	-5.490	-2.367	4.257	-1.203	-6.177	0.001
163	A	168	ASP	-1	-0.851	-0.944	2.283	-100.303	-95.418	5.136	-4.735	-5.286	-0.066
164	A	169	PHE	0	0.099	0.052	5.012	5.080	5.275	-0.001	-0.014	-0.180	0.000
165	A	170	GLY	0	-0.025	-0.025	6.656	-0.708	-0.708	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.041	-0.007	3.023	1.042	1.563	0.038	-0.082	-0.477	0.000
167	A	172	ALA	0	-0.046	-0.044	7.797	2.887	2.887	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.920	0.968	9.076	22.670	22.670	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.017	0.020	7.187	-2.285	-2.285	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.029	-0.006	11.253	2.374	2.374	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.882	-0.948	14.110	-16.972	-16.972	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.986	-0.994	15.953	-18.459	-18.459	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.818	-0.899	10.110	-28.785	-28.785	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.067	-0.020	12.902	-1.042	-1.042	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.021	0.011	14.950	1.638	1.638	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.011	17.338	-0.517	-0.517	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.007	18.625	-0.583	-0.583	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.016	0.019	13.425	-0.571	-0.571	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.069	0.015	11.188	0.119	0.119	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.078	-0.055	8.986	-0.934	-0.934	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.817	0.881	11.129	17.704	17.704	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	0.005	14.310	0.524	0.524	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.030	-0.038	12.040	0.105	0.105	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.904	0.971	12.730	22.623	22.623	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.050	0.029	15.762	0.829	0.829	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.026	0.011	19.092	-0.187	-0.187	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.776	-0.903	21.434	-14.273	-14.273	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.005	-0.009	15.705	0.212	0.212	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.099	-0.010	18.620	-0.753	-0.753	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.012	-0.026	19.560	0.140	0.140	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.034	-0.007	21.083	0.278	0.278	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.029	0.014	23.496	0.525	0.525	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.006	-0.009	25.051	0.575	0.575	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.000	0.008	24.106	-0.873	-0.873	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.010	0.048	18.047	-0.235	-0.235	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.094	0.045	21.963	-0.453	-0.453	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.119	0.029	18.978	-0.741	-0.741	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.009	0.009	18.966	-0.439	-0.439	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.058	-0.029	16.417	0.021	0.021	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.836	14.343	-21.702	-21.702	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.021	0.000	16.223	-0.526	-0.526	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.007	17.713	0.632	0.632	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.018	13.495	0.008	0.008	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.001	-0.001	15.194	-0.507	-0.507	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.016	16.596	0.251	0.251	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.083	-0.041	16.248	0.467	0.467	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.010	11.912	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.019	15.642	0.251	0.251	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.011	0.002	17.918	0.577	0.577	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.888	14.231	-20.144	-20.144	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.021	-0.012	12.487	0.352	0.352	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.044	-0.012	16.382	0.661	0.661	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.074	-0.032	19.988	0.531	0.531	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.025	-0.018	17.371	0.403	0.403	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.862	0.919	18.370	13.732	13.732	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.031	0.028	16.453	0.126	0.126	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.024	0.020	18.619	0.769	0.769	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.015	-0.008	19.343	0.879	0.879	0.000	0.000	0.000	0.000
219	A	224	PRO	0	-0.001	0.002	18.817	-0.665	-0.665	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.016	-0.001	19.871	0.595	0.595	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.053	-0.059	20.079	-0.800	-0.800	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.840	-0.919	21.050	-13.270	-13.270	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.060	0.018	19.049	0.490	0.490	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.010	0.002	22.188	0.259	0.259	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.848	-0.908	24.365	-12.585	-12.585	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.042	-0.012	17.533	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.014	0.005	22.873	0.099	0.099	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.929	0.958	24.993	11.037	11.037	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.006	0.006	22.840	0.391	0.391	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.009	0.010	21.029	0.188	0.188	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.030	-0.027	25.249	0.326	0.326	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.910	0.974	28.719	10.078	10.078	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.014	0.007	25.360	0.357	0.357	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.027	-0.025	26.257	0.335	0.335	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.021	29.324	0.238	0.238	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.037	-0.018	30.976	-0.199	-0.199	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.027	0.002	30.292	0.108	0.108	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.039	0.035	32.777	0.287	0.287	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.014	-0.017	35.367	-0.148	-0.148	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.932	-0.983	35.501	-8.857	-8.857	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.051	0.033	28.743	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.042	0.016	32.297	-0.174	-0.174	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.963	33.944	8.268	8.268	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.772	0.845	30.847	10.242	10.242	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.053	0.003	29.169	-0.377	-0.377	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.014	0.004	29.838	0.264	0.264	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.011	-0.012	27.521	0.364	0.364	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.896	-0.941	30.759	-8.621	-8.621	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.014	0.013	31.714	0.196	0.196	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.020	0.004	28.913	0.020	0.020	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.896	0.935	30.709	9.257	9.257	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.010	0.002	33.312	0.282	0.282	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.025	0.028	29.091	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.011	0.028	29.708	0.125	0.125	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.061	-0.036	32.916	0.058	0.058	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.086	-0.056	34.703	0.234	0.234	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.044	-0.016	30.810	0.086	0.086	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.006	35.450	0.145	0.145	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.006	-0.008	36.119	-0.094	-0.094	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.009	-0.014	33.500	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.022	0.013	35.174	-0.138	-0.138	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.891	0.949	30.784	9.826	9.826	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.026	-0.005	31.453	0.236	0.236	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.000	-0.009	32.912	-0.284	-0.284	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.087	0.014	26.308	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.042	0.032	29.910	-0.228	-0.228	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.040	-0.023	32.167	0.093	0.093	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.069	-0.019	27.181	0.008	0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.023	23.332	-0.282	-0.282	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.037	0.012	27.649	0.138	0.138	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.036	-0.015	28.317	-0.209	-0.209	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.008	0.008	25.687	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.056	0.028	26.224	0.588	0.588	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.028	0.006	27.872	-0.275	-0.275	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.013	0.000	28.009	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.023	0.013	23.945	-0.256	-0.256	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.025	-0.019	25.524	-0.327	-0.327	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.781	-0.864	27.779	-10.171	-10.171	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.003	-0.005	21.886	-0.119	-0.119	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.019	21.529	-0.357	-0.357	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.892	-0.949	24.928	-10.171	-10.171	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.829	0.917	27.087	10.290	10.290	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.005	0.022	20.898	-0.349	-0.349	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.051	-0.013	20.924	-0.397	-0.397	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.004	0.007	24.311	0.518	0.518	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.022	0.003	25.563	-0.413	-0.413	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.841	-0.939	26.108	-10.839	-10.839	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.005	0.000	23.857	0.249	0.249	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.800	-0.855	25.705	-10.976	-10.976	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.771	0.887	28.612	9.797	9.797	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.707	0.871	21.381	13.887	13.887	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.007	0.022	24.103	0.085	0.085	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.013	-0.007	23.724	-0.623	-0.623	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.024	19.910	0.216	0.216	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.010	0.001	21.755	0.189	0.189	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.024	-0.001	24.132	0.191	0.191	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.010	-0.008	22.262	0.336	0.336	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.023	-0.002	19.544	0.125	0.125	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.035	23.391	0.245	0.245	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.066	25.617	0.367	0.367	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.038	-0.001	26.413	-0.187	-0.187	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.097	-0.055	21.165	-0.068	-0.068	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.007	-0.016	19.757	-0.308	-0.308	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.011	24.153	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.107	-0.055	23.275	0.517	0.517	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.029	-0.026	20.454	-0.198	-0.198	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.121	-0.069	23.285	0.297	0.297	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.793	-0.896	24.415	-10.020	-10.020	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.092	-0.036	25.043	-0.352	-0.352	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.972	-0.976	26.463	-9.629	-9.629	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.882	-0.936	21.606	-12.379	-12.379	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.802	-0.870	20.883	-12.896	-12.896	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.004	0.012	18.104	0.191	0.191	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.011	-0.015	18.771	-0.625	-0.625	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.009	-0.012	15.892	-0.049	-0.049	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.930	17.214	-12.096	-12.096	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.017	-0.039	17.892	-0.568	-0.568	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.014	0.014	12.919	-0.498	-0.498	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.860	-0.910	17.259	-12.364	-12.364	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.024	-0.007	16.399	-1.237	-1.237	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.008	-0.009	18.278	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.024	-0.015	14.131	0.278	0.278	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.716	-0.835	15.601	-17.973	-17.973	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.046	-0.007	19.535	0.030	0.030	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.928	0.987	20.507	12.761	12.761	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.916	-0.952	22.844	-12.325	-12.325	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.034	-0.022	21.304	0.369	0.369	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	0.008	23.965	-0.344	-0.344	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.010	-0.019	20.091	-0.401	-0.401	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.907	-0.956	20.378	-12.116	-12.116	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.841	-0.916	21.494	-10.918	-10.918	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.008	-0.004	17.458	-0.488	-0.488	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.904	0.956	16.637	12.664	12.664	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.019	-0.001	17.038	-0.092	-0.092	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.004	17.390	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.069	-0.046	11.797	-0.781	-0.781	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.007	-0.006	13.511	-0.414	-0.414	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.850	-0.924	15.483	-12.002	-12.002	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.888	-0.911	12.125	-14.869	-14.869	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.040	-0.010	10.406	-0.311	-0.311	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.031	-0.016	12.331	0.089	0.089	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.041	-0.004	15.097	0.341	0.341	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.012	9.441	-0.081	-0.081	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.014	12.985	0.573	0.573	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.100	-0.049	12.192	-0.416	-0.416	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.906	-0.937	11.100	-13.032	-13.032	0.000	0.000	0.000	0.000

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