FMO DATABASE

FMODB ID: PG31P

Calculation Name: 3GC7-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1h)-one

ligand 3-letter code: B45

PDB ID: 3GC7

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	B45=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5801538.919402
FMO2-HF: Nuclear repulsion	5659789.868735
FMO2-HF: Total energy	-141749.050667
FMO2-MP2: Total energy	-142159.494947

3D Structure

Snapshot

Ligand structure

B45

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.
-260.840	-226.122	70.747	-29.598	-75.874	0.076

Interactive mode: IFIE and PIEDA for fragment #347(A:361:B45)

Summations of interaction energy for fragment #347(A:361:B45)

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.
-260.84	-226.122	70.747	-29.598	-75.874	-0.076

Interaction energy analysis for fragmet #347(A:361:B45)

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 : 0.997

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	0.853	0.907	15.607	11.788	11.788	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.087	0.062	18.787	0.018	0.018	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.016	0.014	13.357	-0.285	-0.285	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.032	-0.024	14.907	0.648	0.648	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.954	0.969	16.429	12.076	12.076	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.046	0.017	14.683	0.394	0.394	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.943	-0.968	15.710	-14.748	-14.748	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.008	-0.016	11.415	0.291	0.291	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.002	-0.012	11.651	0.312	0.312	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.945	0.970	13.890	13.542	13.542	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.011	0.031	11.688	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.000	0.001	14.437	0.366	0.366	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.033	0.015	6.238	-0.704	-0.704	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.918	-0.971	13.197	-12.101	-12.101	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.001	10.422	-0.597	-0.597	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.040	-0.014	11.723	0.860	0.860	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.856	-0.952	14.356	-11.120	-11.120	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.814	0.913	13.085	14.375	14.375	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.062	-0.044	9.876	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.028	0.016	13.057	0.285	0.285	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.006	-0.020	12.724	-0.337	-0.337	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.016	0.006	10.012	-0.597	-0.597	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.030	-0.011	8.942	0.433	0.433	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	-0.010	7.540	-0.878	-0.878	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.019	-0.008	2.885	-1.086	-0.113	1.710	-0.455	-2.229	0.003
26	A	31	GLY	0	-0.018	-0.009	5.434	-1.556	-1.556	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.015	0.005	5.986	0.452	0.452	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.003	-0.006	4.837	-1.270	-1.270	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.005	-0.005	5.798	1.873	1.873	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.006	0.003	2.603	-6.787	-4.443	7.201	-1.737	-7.807	-0.024
31	A	36	GLY	0	0.020	0.018	4.879	1.621	1.721	-0.001	-0.007	-0.093	0.000
32	A	37	SER	0	-0.051	-0.027	6.115	-1.418	-1.418	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.016	0.005	2.208	-2.937	-0.572	3.635	-1.161	-4.840	0.004
34	A	39	CYS	0	-0.033	0.009	4.994	0.771	0.964	-0.001	-0.024	-0.169	0.000
35	A	40	ALA	0	0.025	0.024	4.728	-0.627	-0.299	0.000	-0.026	-0.302	0.000
36	A	41	ALA	0	-0.006	-0.012	5.877	0.317	0.364	-0.001	-0.001	-0.045	0.000
37	A	42	PHE	0	-0.031	-0.017	9.265	0.027	0.027	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.693	-0.814	11.060	-14.215	-14.215	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.038	-0.046	12.813	0.521	0.521	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.958	15.372	11.787	11.787	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.011	-0.034	12.746	0.292	0.292	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.000	0.011	14.642	0.222	0.222	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.026	0.025	9.149	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.914	0.967	8.017	15.241	15.241	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.000	5.660	-0.437	-0.437	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.005	0.000	2.081	0.120	-0.182	6.220	-1.679	-4.239	0.000
47	A	52	VAL	0	0.007	0.002	3.530	-3.762	-2.449	1.096	-0.445	-1.965	-0.005
48	A	53	LYS	1	0.902	0.932	2.814	43.109	47.324	3.630	-1.664	-6.182	0.007
49	A	54	LYS	1	0.862	0.944	4.079	19.898	19.928	0.044	0.183	-0.257	0.001
50	A	55	LEU	0	0.011	-0.007	6.377	-1.978	-1.978	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.031	0.004	9.050	2.373	2.373	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.912	0.956	10.728	16.873	16.873	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.048	0.054	11.883	-0.401	-0.401	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.042	0.002	13.748	0.011	0.011	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.018	-0.004	13.178	1.955	1.955	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.012	-0.022	16.081	0.690	0.690	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.104	0.045	17.981	-0.605	-0.605	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.001	0.005	14.253	-0.560	-0.560	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.008	-0.004	11.423	-0.137	-0.137	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.070	0.051	13.977	-0.977	-0.977	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.846	0.943	14.910	14.857	14.857	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.882	0.932	10.523	23.160	23.160	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.006	0.001	10.229	-2.039	-2.039	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.032	0.029	10.066	-0.479	-0.479	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.790	0.864	10.933	20.769	20.769	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.863	-0.935	4.515	-39.275	-39.079	0.000	-0.008	-0.187	0.000
67	A	72	LEU	0	-0.020	0.000	6.992	-0.445	-0.445	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.883	0.933	8.025	15.870	15.870	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.006	0.007	7.593	0.663	0.663	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.017	-0.018	2.529	-1.594	-0.124	1.094	-0.743	-1.820	0.004
71	A	76	LYS	1	0.787	0.878	6.411	15.982	15.982	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.042	-0.016	8.989	0.763	0.763	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.084	-0.018	7.923	1.247	1.247	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.950	0.964	9.550	14.247	14.247	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.085	0.043	11.231	0.171	0.171	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.818	-0.893	11.231	-15.547	-15.547	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	0.002	10.562	0.096	0.096	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.017	7.847	-1.497	-1.497	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.062	-0.019	2.849	-1.795	0.050	1.299	-0.537	-2.608	0.000
80	A	85	GLY	0	0.077	0.040	5.459	-0.213	-0.213	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.073	-0.029	3.398	-2.203	-1.656	0.027	-0.145	-0.430	0.001
82	A	87	LEU	0	-0.005	-0.001	5.879	1.409	1.409	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.907	6.809	-14.413	-14.413	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	0.000	6.331	-1.833	-1.833	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.014	0.003	8.140	1.180	1.180	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.024	10.417	-0.766	-0.766	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.006	13.186	0.428	0.428	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.045	0.002	16.000	0.627	0.627	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.926	0.936	18.322	10.543	10.543	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.003	0.004	21.099	0.336	0.336	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.078	0.034	19.659	-0.518	-0.518	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.974	20.976	-10.826	-10.826	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.921	-0.942	20.517	-11.672	-11.672	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.065	-0.018	13.061	-0.603	-0.603	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.048	-0.057	16.654	-0.635	-0.635	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.889	-0.923	12.458	-17.851	-17.851	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	-0.004	7.586	0.795	0.795	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.000	0.002	6.764	-1.767	-1.767	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.022	0.011	2.563	-0.645	1.095	0.913	-0.895	-1.758	0.007
100	A	105	VAL	0	0.011	0.008	2.615	-7.572	-5.230	0.600	-1.184	-1.758	-0.018
101	A	106	THR	0	0.017	-0.009	2.458	-2.411	-0.697	4.686	-1.187	-5.212	-0.001
102	A	107	HIS	0	0.104	0.037	4.312	-0.272	0.407	0.000	-0.194	-0.485	-0.001
103	A	108	LEU	0	-0.063	-0.024	1.924	-20.527	-17.879	7.698	-4.404	-5.942	-0.035
104	A	109	MET	0	-0.025	-0.013	1.744	-3.413	-12.037	17.656	-4.849	-4.184	0.040
105	A	110	GLY	0	0.009	-0.001	2.065	-9.571	-9.137	3.913	-0.918	-3.430	0.022
106	A	111	ALA	0	-0.006	0.000	2.631	-11.087	-8.415	2.265	-1.166	-3.770	-0.010
107	A	112	ASP	-1	-0.844	-0.914	2.903	-44.727	-42.904	1.162	0.026	-3.011	-0.013
108	A	113	LEU	0	0.065	0.017	3.975	2.161	2.349	0.010	-0.027	-0.171	0.000
109	A	114	ASN	0	-0.028	-0.007	7.109	4.294	4.294	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.087	-0.066	5.366	2.996	2.996	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.022	-0.006	6.540	1.843	1.843	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.040	0.025	8.988	1.453	1.453	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.947	0.994	9.900	24.152	24.152	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.130	-0.073	13.065	0.832	0.832	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.002	0.008	14.731	0.920	0.920	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.934	0.983	17.171	10.982	10.982	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.013	0.004	14.283	0.259	0.259	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.018	-0.014	18.801	0.323	0.323	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.756	-0.884	20.645	-11.652	-11.652	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.870	-0.932	22.077	-11.817	-11.817	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.036	0.008	14.180	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.024	-0.026	17.320	-0.756	-0.756	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.037	-0.019	18.206	-0.478	-0.478	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.062	0.042	14.953	-0.352	-0.352	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.008	11.698	-0.704	-0.704	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.013	-0.029	14.401	-0.897	-0.897	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.019	-0.010	16.707	-0.513	-0.513	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.007	-0.002	13.326	-0.481	-0.481	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.013	11.998	-0.716	-0.716	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.002	-0.012	14.199	-0.297	-0.297	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.810	0.905	15.926	14.066	14.066	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.014	0.000	13.722	0.183	0.183	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.033	-0.034	14.138	-0.272	-0.272	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.948	15.914	12.482	12.482	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.036	0.035	12.213	0.316	0.316	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.001	0.006	10.630	0.176	0.176	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.089	-0.068	14.293	0.869	0.869	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.056	-0.023	17.683	0.669	0.669	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.005	0.002	15.270	0.532	0.532	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.948	-0.980	17.402	-13.185	-13.185	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.043	0.003	11.754	-0.615	-0.615	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.040	-0.033	15.091	0.286	0.286	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.003	-0.014	8.113	1.675	1.675	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.858	0.898	11.345	19.320	19.320	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.900	-0.957	6.800	-34.117	-34.117	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.050	0.043	8.374	-3.322	-3.322	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.963	0.975	5.156	40.572	40.572	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.073	0.033	8.929	-2.441	-2.441	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.005	-0.015	4.748	1.791	1.896	-0.001	-0.007	-0.098	0.000
150	A	155	ASN	0	-0.094	-0.037	4.111	-15.817	-15.282	0.000	-0.045	-0.491	0.000
151	A	156	LEU	0	-0.014	0.004	6.147	2.161	2.161	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.017	0.009	3.062	-1.728	-1.025	1.291	-0.416	-1.578	0.000
153	A	158	VAL	0	-0.011	-0.013	4.048	2.097	2.080	0.018	0.269	-0.271	0.000
154	A	159	ASN	0	-0.014	-0.009	6.254	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.958	-1.001	7.860	-15.724	-15.724	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.902	-0.926	11.185	-13.093	-13.093	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.120	-0.056	11.433	0.123	0.123	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.829	-0.888	10.284	-15.117	-15.117	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.021	-0.019	8.581	-1.172	-1.172	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.846	0.909	5.548	20.898	20.898	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.014	-0.002	6.625	-3.056	-3.056	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.013	0.003	2.333	-4.913	-1.206	2.338	-0.910	-5.135	0.001
163	A	168	ASP	-1	-0.895	-0.953	2.651	-101.434	-93.029	2.245	-5.242	-5.407	-0.059
164	A	169	PHE	0	-0.024	-0.007	5.592	3.202	3.202	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.021	0.005	8.333	0.716	0.716	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.040	-0.024	6.256	1.947	1.947	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.071	0.024	9.401	1.399	1.399	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.931	0.910	7.558	17.746	17.746	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.060	-0.034	5.499	1.675	1.675	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.022	0.000	10.037	2.449	2.449	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.865	-0.944	12.450	-16.756	-16.756	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.953	-0.969	13.451	-18.413	-18.413	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.860	-0.933	7.689	-29.853	-29.853	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.052	0.011	9.981	-0.608	-0.608	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.024	-0.016	12.918	1.558	1.558	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.014	15.192	-0.489	-0.489	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.007	-0.001	16.629	-0.221	-0.221	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.010	11.398	-0.677	-0.677	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.061	0.014	9.885	0.243	0.243	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.097	-0.080	7.069	-0.650	-0.650	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.845	0.895	9.518	17.348	17.348	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.055	-0.012	13.169	0.331	0.331	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.032	-0.049	11.693	0.287	0.287	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.903	0.963	11.965	21.816	21.816	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.029	15.521	0.815	0.815	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.006	18.938	-0.267	-0.267	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.745	-0.868	21.355	-13.880	-13.880	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.013	-0.004	15.399	0.070	0.070	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.076	-0.019	17.255	-0.408	-0.408	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.017	-0.021	18.248	0.113	0.113	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.050	-0.013	19.255	0.311	0.311	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.008	-0.003	22.260	0.523	0.523	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.009	-0.019	24.320	0.606	0.606	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.010	0.013	23.687	-0.866	-0.866	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.029	0.046	16.754	-0.204	-0.204	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.086	0.038	21.125	-0.378	-0.378	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.090	0.024	19.040	-0.190	-0.190	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.011	0.001	19.503	-0.608	-0.608	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.055	-0.033	16.357	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.712	-0.848	14.793	-20.880	-20.880	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.005	0.012	16.721	-0.467	-0.467	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.002	0.007	17.770	0.575	0.575	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.011	-0.017	13.812	0.053	0.053	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.008	15.918	-0.471	-0.471	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.043	0.019	17.267	0.289	0.289	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.081	-0.039	16.384	0.425	0.425	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.012	-0.001	12.335	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.030	0.034	16.239	0.228	0.228	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.006	18.610	0.497	0.497	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.839	-0.888	15.142	-19.234	-19.234	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.005	0.007	13.541	0.236	0.236	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.021	0.017	17.394	0.626	0.626	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.083	-0.050	20.752	0.544	0.544	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.008	0.017	18.205	0.483	0.483	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.851	0.916	19.000	13.908	13.908	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.022	16.310	0.100	0.100	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.021	0.020	18.567	0.735	0.735	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.015	-0.013	18.983	0.826	0.826	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.018	0.017	17.911	-0.644	-0.644	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.007	-0.007	18.922	0.550	0.550	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.009	-0.027	18.445	-0.822	-0.822	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.855	-0.925	19.117	-12.991	-12.991	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.057	0.019	16.903	0.416	0.416	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.022	-0.004	20.417	0.235	0.235	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.871	-0.935	22.684	-12.233	-12.233	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.056	0.011	16.787	-0.091	-0.091	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.019	0.000	21.702	0.164	0.164	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.944	0.967	24.000	10.730	10.730	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.013	0.007	21.949	0.375	0.375	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	0.005	20.429	0.222	0.222	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.023	24.801	0.338	0.338	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.945	0.982	28.275	10.094	10.094	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.003	0.007	25.338	0.337	0.337	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.015	-0.024	25.980	0.328	0.328	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.024	29.084	0.245	0.245	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.002	-0.004	30.430	-0.273	-0.273	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.010	29.849	0.120	0.120	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.054	0.042	32.433	0.266	0.266	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.013	35.058	-0.154	-0.154	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.940	-0.983	35.354	-8.964	-8.964	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.050	0.027	28.541	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.015	-0.002	31.883	-0.201	-0.201	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.950	33.400	7.978	7.978	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.793	0.886	30.570	9.878	9.878	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.044	0.011	28.353	-0.353	-0.353	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.010	-0.003	28.617	0.268	0.268	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.024	0.017	27.326	0.349	0.349	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.909	-0.966	29.594	-8.475	-8.475	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.020	0.006	29.025	0.114	0.114	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.010	27.090	0.085	0.085	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.912	0.955	28.942	9.134	9.134	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.030	-0.030	31.955	0.295	0.295	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.026	0.025	27.815	0.039	0.039	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.038	0.033	28.112	0.109	0.109	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.032	-0.026	31.492	0.258	0.258	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.097	-0.045	33.222	0.242	0.242	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.062	-0.025	29.751	0.072	0.072	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.003	-0.008	34.434	0.165	0.165	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.005	-0.002	35.266	-0.280	-0.280	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.013	30.837	0.144	0.144	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.010	0.011	34.860	-0.131	-0.131	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.873	0.935	30.860	9.590	9.590	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.044	-0.009	31.285	0.245	0.245	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	0.006	32.961	-0.261	-0.261	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.098	0.027	26.563	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.042	0.032	30.860	-0.210	-0.210	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.057	-0.037	33.119	0.088	0.088	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.043	-0.006	27.789	0.029	0.029	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.019	24.291	-0.208	-0.208	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.017	0.009	28.579	0.165	0.165	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.019	29.495	-0.179	-0.179	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.005	26.884	-0.068	-0.068	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.006	27.105	0.595	0.595	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.006	28.763	-0.246	-0.246	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.008	28.657	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.051	0.025	24.662	-0.235	-0.235	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.029	26.122	-0.320	-0.320	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.768	-0.853	28.507	-9.920	-9.920	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.001	0.003	22.778	-0.096	-0.096	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.019	-0.012	22.284	-0.314	-0.314	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.927	-0.964	25.587	-9.879	-9.879	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.833	0.903	27.868	9.909	9.909	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.016	21.468	-0.308	-0.308	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.053	-0.017	21.016	-0.338	-0.338	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.003	0.014	24.522	0.478	0.478	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	-0.009	25.542	-0.410	-0.410	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.848	-0.919	26.273	-10.560	-10.560	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.031	0.004	24.212	0.253	0.253	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.830	-0.903	25.870	-10.728	-10.728	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.835	0.908	28.812	9.473	9.473	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.689	0.848	21.812	13.489	13.489	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.014	24.730	0.176	0.176	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.055	0.006	24.111	-0.557	-0.557	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.021	20.068	0.176	0.176	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.000	22.058	0.182	0.182	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.011	-0.006	24.130	0.160	0.160	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.012	22.948	0.312	0.312	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.006	20.215	0.109	0.109	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.039	0.038	24.077	0.205	0.205	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.064	26.253	0.322	0.322	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.003	27.305	-0.108	-0.108	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.081	-0.061	21.711	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	-0.001	20.422	-0.295	-0.295	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.005	0.010	24.737	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.052	-0.027	25.100	0.357	0.357	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.033	-0.031	20.643	-0.146	-0.146	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.113	-0.060	23.461	0.224	0.224	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.801	-0.905	24.043	-9.842	-9.842	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.036	24.682	-0.331	-0.331	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.979	26.483	-9.443	-9.443	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.900	-0.947	20.816	-12.192	-12.192	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.791	-0.866	20.565	-12.529	-12.529	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.011	0.012	17.924	0.189	0.189	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.033	18.860	-0.528	-0.528	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.021	-0.017	15.679	0.019	0.019	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.895	-0.933	17.364	-11.918	-11.918	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.005	-0.004	17.544	-0.673	-0.673	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.006	-0.005	12.270	-0.374	-0.374	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.821	-0.864	16.999	-12.455	-12.455	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.042	-0.001	15.983	-0.511	-0.511	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.020	-0.035	17.943	0.006	0.006	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.023	-0.008	13.980	0.419	0.419	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.728	-0.853	15.317	-18.269	-18.269	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.093	-0.046	19.412	0.150	0.150	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.924	0.972	22.103	12.345	12.345	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.962	22.426	-13.135	-13.135	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.016	-0.002	20.983	0.474	0.474	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.004	-0.008	23.624	-0.396	-0.396	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.018	-0.018	20.072	-0.364	-0.364	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.879	-0.946	20.371	-12.298	-12.298	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.862	-0.921	21.621	-11.075	-11.075	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.013	17.250	-0.495	-0.495	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.891	0.968	16.787	12.520	12.520	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.033	0.007	17.138	-0.071	-0.071	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.004	0.015	17.162	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.045	-0.039	11.753	-0.686	-0.686	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.011	-0.005	13.597	-0.174	-0.174	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.924	15.714	-11.871	-11.871	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.938	12.127	-14.674	-14.674	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.037	-0.015	10.560	-0.357	-0.357	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.025	12.472	0.125	0.125	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.048	-0.031	15.417	0.250	0.250	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.053	-0.015	9.225	0.027	0.027	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.012	13.190	0.563	0.563	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.087	-0.037	12.245	-0.450	-0.450	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.948	11.264	-12.514	-12.514	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:B45)