FMO DATABASE

FMODB ID: P35LP

Calculation Name: 3GCU-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]urea

ligand 3-letter code: R48

PDB ID: 3GCU

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5759150.943364
FMO2-HF: Nuclear repulsion	5618568.838241
FMO2-HF: Total energy	-140582.105123
FMO2-MP2: Total energy	-140992.923568

3D Structure

Snapshot

Ligand structure

R48

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.
-140.375	-90.185	96.393	-40.660	-105.930	0.005

Interactive mode: IFIE and PIEDA for fragment #347(A:401:R48)

Summations of interaction energy for fragment #347(A:401:R48)

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.
-140.375	-90.185	96.393	-40.66	-105.93	-0.005

Interaction energy analysis for fragmet #347(A:401:R48)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.006

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	0.857	0.903	15.805	0.185	0.185	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.062	18.886	-0.043	-0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.034	0.023	13.734	0.046	0.046	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.033	-0.037	14.823	-0.016	-0.016	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.979	0.982	16.882	0.470	0.470	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.003	0.005	15.436	0.006	0.006	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.886	-0.956	17.019	-0.703	-0.703	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.008	0.012	11.916	0.015	0.015	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.033	0.002	10.543	0.078	0.078	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.867	0.938	14.169	0.577	0.577	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.030	0.000	12.046	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.006	0.001	14.955	0.074	0.074	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.020	-0.007	7.356	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.910	-0.963	13.829	-0.407	-0.407	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.009	10.776	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.020	-0.005	12.027	0.060	0.060	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.953	14.573	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.796	0.895	12.997	-0.329	-0.329	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.047	-0.046	10.144	0.154	0.154	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.017	13.230	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.030	13.017	0.191	0.191	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.016	0.015	10.344	0.061	0.061	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.022	-0.006	8.447	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.003	-0.013	7.446	0.143	0.143	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.012	-0.007	2.855	-1.770	0.182	0.663	-0.744	-1.871	0.008
26	A	31	GLY	0	0.018	0.011	2.643	-7.043	-5.036	0.514	-1.132	-1.389	-0.012
27	A	32	SER	0	-0.034	-0.025	4.012	1.314	1.420	0.000	-0.001	-0.106	0.000
28	A	33	GLY	0	0.023	0.013	6.840	0.044	0.044	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.030	-0.012	9.335	0.040	0.040	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.020	-0.005	3.837	0.008	0.400	0.002	-0.041	-0.352	0.000
31	A	36	GLY	0	0.026	0.004	6.743	-0.350	-0.350	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.076	-0.027	6.506	-0.112	-0.112	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.019	0.011	2.500	-3.629	-0.918	3.099	-1.381	-4.429	0.015
34	A	39	CYS	0	-0.062	0.000	5.207	-1.313	-1.131	-0.001	-0.009	-0.172	0.000
35	A	40	ALA	0	0.061	0.040	5.376	1.111	1.111	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.009	-0.008	6.633	-0.768	-0.768	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.015	-0.008	9.404	0.398	0.398	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.716	-0.809	10.916	0.417	0.417	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.046	-0.038	12.659	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.900	0.962	15.488	-0.255	-0.255	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.004	-0.039	12.604	0.019	0.019	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.002	0.015	14.810	0.015	0.015	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.012	0.012	9.441	0.091	0.091	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.964	0.979	7.863	-1.294	-1.294	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.013	0.007	5.603	0.415	0.415	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.000	0.002	2.683	-2.689	-0.979	4.787	-1.958	-4.540	0.014
47	A	52	VAL	0	-0.001	0.001	3.676	-2.748	-1.850	0.015	-0.258	-0.655	-0.001
48	A	53	LYS	1	0.886	0.925	2.470	8.684	14.352	3.586	-2.856	-6.398	0.032
49	A	54	LYS	1	0.861	0.948	4.558	0.090	0.298	0.001	-0.045	-0.164	0.000
50	A	55	LEU	0	0.014	0.002	5.289	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	0.009	8.185	0.621	0.621	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.871	0.914	9.021	1.091	1.091	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.078	0.067	8.354	0.079	0.079	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.070	0.017	9.157	0.045	0.045	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.024	0.019	11.656	0.117	0.117	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.021	0.016	10.928	0.104	0.104	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.109	0.042	11.425	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.003	0.001	7.311	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.123	-0.081	6.735	0.002	0.002	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.038	0.039	6.724	-0.268	-0.268	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.825	0.915	6.962	0.168	0.168	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.928	0.957	2.582	-0.204	0.761	0.729	-0.312	-1.382	0.004
63	A	68	THR	0	0.009	0.007	2.785	-2.640	-1.442	0.512	-0.671	-1.039	-0.010
64	A	69	TYR	0	0.009	0.018	5.503	-0.386	-0.386	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.801	0.864	2.217	-1.372	0.049	1.029	-0.437	-2.013	0.002
66	A	71	GLU	-1	-0.766	-0.862	1.756	-48.606	-50.647	24.429	-9.127	-13.262	-0.078
67	A	72	LEU	0	-0.023	-0.011	3.405	-0.059	-0.605	0.096	1.133	-0.683	0.001
68	A	73	ARG	1	0.870	0.920	6.766	1.013	1.013	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.003	0.004	1.978	-1.310	-0.885	3.663	-0.715	-3.373	-0.001
70	A	75	LEU	0	-0.011	-0.017	2.309	-3.018	-0.062	4.136	-1.237	-5.856	0.005
71	A	76	LYS	1	0.775	0.877	5.302	1.082	1.212	-0.001	-0.002	-0.127	0.000
72	A	77	HIS	0	-0.051	-0.013	6.366	0.154	0.154	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.091	-0.020	2.620	-1.129	-0.266	0.996	-0.288	-1.570	-0.001
74	A	79	LYS	1	0.933	0.965	5.950	-0.245	-0.245	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.106	0.050	7.332	0.018	0.018	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.842	-0.919	8.697	1.484	1.484	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.034	-0.009	8.772	0.059	0.059	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.011	3.052	-0.611	0.171	0.208	-0.158	-0.832	0.000
79	A	84	ILE	0	-0.064	-0.026	2.238	-4.412	-1.322	1.873	-1.200	-3.764	0.005
80	A	85	GLY	0	0.062	0.032	4.550	-1.276	-1.072	-0.001	-0.015	-0.188	0.000
81	A	86	LEU	0	-0.051	-0.037	4.300	0.263	0.494	-0.001	-0.014	-0.216	0.000
82	A	87	LEU	0	-0.010	-0.016	6.365	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.845	-0.909	6.921	-0.280	-0.280	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.001	0.011	6.466	-0.497	-0.497	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.036	-0.008	8.392	0.245	0.245	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.010	-0.036	10.478	-0.199	-0.199	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.010	-0.008	13.225	0.085	0.085	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.017	16.238	0.064	0.064	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.960	18.331	0.310	0.310	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.022	-0.002	21.145	0.036	0.036	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.031	17.675	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.895	-0.970	19.794	-0.431	-0.431	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.938	-0.963	20.757	-0.465	-0.465	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.099	-0.032	12.892	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.024	-0.047	15.341	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.921	-0.940	12.929	-1.240	-1.240	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.004	0.000	7.920	0.145	0.145	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.002	-0.004	6.928	-0.195	-0.195	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.014	2.642	-1.546	-0.024	0.557	-0.472	-1.607	0.000
100	A	105	VAL	0	0.006	-0.001	3.217	-1.332	-0.164	0.073	-0.509	-0.733	-0.005
101	A	106	THR	0	0.048	0.033	2.472	-8.842	-5.168	3.340	-2.071	-4.943	0.004
102	A	107	HIS	0	0.091	0.035	4.419	-0.374	0.138	0.000	-0.094	-0.418	0.000
103	A	108	LEU	0	-0.080	-0.036	2.210	-8.055	-4.617	5.055	-2.976	-5.518	-0.008
104	A	109	MET	0	-0.023	-0.014	2.006	-10.826	-14.137	13.952	-4.210	-6.432	0.032
105	A	110	GLY	0	-0.015	-0.004	2.766	-6.172	-3.904	0.338	-0.836	-1.770	-0.013
106	A	111	ALA	0	0.011	0.012	4.967	-1.213	-1.060	-0.001	-0.006	-0.146	0.000
107	A	112	ASP	-1	-0.828	-0.922	7.156	1.595	1.595	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.039	0.004	8.607	-0.380	-0.380	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.034	0.021	11.449	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.056	-0.025	8.497	-0.166	-0.166	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.076	0.044	12.125	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.013	-0.005	14.730	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.807	0.898	14.575	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.063	-0.026	15.005	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.016	0.000	17.377	0.034	0.034	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.860	0.946	20.449	-0.316	-0.316	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	0.003	18.525	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.023	0.004	22.478	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.750	-0.882	23.447	0.492	0.492	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.864	-0.906	23.003	0.623	0.623	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.048	0.029	16.988	0.056	0.056	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.023	-0.019	18.905	0.085	0.085	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.046	-0.027	18.081	0.078	0.078	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.076	0.048	17.180	0.049	0.049	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	0.000	14.625	0.114	0.114	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.030	-0.033	13.279	0.117	0.117	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.032	-0.040	13.621	0.065	0.065	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.028	0.012	11.641	0.164	0.164	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.033	-0.015	8.412	0.119	0.119	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.027	-0.018	8.972	0.011	0.011	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.845	0.925	11.296	-1.090	-1.090	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.038	0.016	7.334	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.048	-0.046	5.918	-0.125	-0.125	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.884	0.946	7.907	-0.697	-0.697	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.032	0.033	5.841	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.002	0.006	2.576	-1.410	-0.236	0.480	-0.244	-1.410	-0.002
137	A	142	HIS	0	-0.092	-0.070	5.908	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.049	-0.022	8.494	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.000	0.006	7.420	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.936	-0.967	9.404	0.414	0.414	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.062	-0.021	3.107	-0.445	0.075	0.060	-0.088	-0.492	0.000
142	A	147	ILE	0	-0.042	-0.033	6.296	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.012	-0.007	2.665	-1.816	-0.081	1.116	-0.634	-2.217	-0.001
144	A	149	ARG	1	0.875	0.921	4.206	-1.145	-1.058	0.000	0.000	-0.088	0.000
145	A	150	ASP	-1	-0.817	-0.866	5.926	0.012	0.012	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.057	0.034	5.575	0.101	0.101	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.869	0.913	7.987	-0.476	-0.476	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.040	0.019	9.281	0.310	0.310	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.008	-0.015	8.798	0.281	0.281	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.012	-0.005	5.217	0.070	0.070	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.024	0.000	5.618	0.930	0.930	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.039	0.013	5.785	-0.405	-0.405	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.028	-0.020	7.850	-0.210	-0.210	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.065	-0.027	9.202	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.945	-0.999	10.306	1.179	1.179	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.897	-0.920	13.057	0.920	0.920	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.110	-0.068	14.237	-0.087	-0.087	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.827	-0.881	11.973	1.514	1.514	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.055	-0.035	8.567	0.313	0.313	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.879	0.945	6.396	-3.129	-3.129	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.005	-0.010	2.231	0.019	-0.127	1.705	-0.268	-1.291	0.000
162	A	167	LEU	0	-0.027	-0.028	1.958	-2.270	-0.446	7.782	-3.670	-5.936	0.013
163	A	168	ASP	-1	-0.900	-0.947	2.237	-10.044	-7.962	5.705	0.221	-8.009	0.007
164	A	169	PHE	0	0.015	0.000	2.664	-12.740	-6.055	5.848	-3.184	-9.349	-0.014
165	A	170	GLY	0	-0.015	0.016	4.189	-2.077	-1.657	-0.001	-0.014	-0.405	0.000
166	A	171	LEU	0	-0.032	-0.031	2.953	-2.473	-1.600	0.050	-0.137	-0.785	-0.001
167	A	172	ALA	0	0.026	0.020	7.095	0.413	0.413	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.751	0.817	9.303	1.032	1.032	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.029	0.011	9.550	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.011	-0.012	12.884	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.754	-0.897	15.011	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.839	-0.892	16.156	-0.340	-0.340	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.783	-0.860	15.216	-0.838	-0.838	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.026	-0.010	12.078	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.030	-0.020	14.691	0.104	0.104	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.021	0.006	16.842	0.055	0.055	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.054	-0.035	12.163	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.042	-0.033	13.259	0.113	0.113	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.015	0.028	14.274	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.000	-0.050	11.236	0.019	0.019	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.743	0.836	13.942	0.186	0.186	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.006	-0.011	16.617	0.026	0.026	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.033	-0.035	12.891	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.875	0.951	10.104	-0.447	-0.447	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.027	0.017	13.930	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.013	0.005	15.834	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.739	-0.882	16.673	0.370	0.370	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.028	-0.017	12.045	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.086	-0.027	16.353	-0.051	-0.051	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.029	-0.008	19.138	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.056	-0.014	18.411	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.007	0.006	18.844	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.030	-0.028	18.181	0.023	0.023	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.029	-0.006	17.477	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.006	0.016	10.922	0.061	0.061	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.090	0.041	13.329	0.047	0.047	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.109	0.029	9.804	0.027	0.027	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.024	-0.002	10.996	0.072	0.072	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.029	-0.023	10.138	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.700	-0.833	7.143	1.422	1.422	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.005	0.002	10.270	0.032	0.032	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.009	0.004	13.222	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.003	-0.011	10.919	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.006	10.778	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.043	0.015	13.083	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.094	-0.043	15.574	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.007	10.873	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.024	0.034	15.355	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.011	-0.002	17.499	-0.044	-0.044	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.857	-0.900	17.631	0.413	0.413	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.001	0.005	15.813	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.005	0.016	19.881	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.096	-0.056	22.992	-0.052	-0.052	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.032	-0.017	22.271	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.923	0.963	22.426	-0.227	-0.227	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.021	19.000	0.011	0.011	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.003	0.008	20.277	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.014	19.980	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.032	0.012	21.024	0.007	0.007	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.014	0.014	21.913	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.044	-0.041	22.584	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.827	-0.908	22.997	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.079	0.008	17.931	0.023	0.023	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.005	0.008	22.695	0.031	0.031	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.869	-0.940	25.632	0.056	0.056	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.030	19.695	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.008	0.007	22.037	0.027	0.027	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.890	0.951	24.367	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.033	-0.025	24.424	0.010	0.010	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.028	0.026	20.103	0.012	0.012	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.016	-0.015	24.360	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.882	0.953	27.500	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.015	0.016	24.152	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.011	-0.022	23.485	0.001	0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.024	0.020	26.943	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.076	-0.056	28.529	0.009	0.009	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	-0.009	27.487	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.058	0.048	29.604	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.003	-0.013	31.837	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.955	-0.993	29.233	0.182	0.182	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.029	0.019	24.894	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.009	-0.005	28.612	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.918	0.959	30.959	-0.120	-0.120	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.831	0.917	24.885	-0.233	-0.233	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.013	0.012	26.694	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.025	0.006	28.845	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.002	0.001	30.258	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.841	-0.942	31.890	0.054	0.054	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.008	-0.010	32.755	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.013	0.013	29.564	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.895	0.956	31.616	-0.073	-0.073	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.030	0.006	33.402	0.007	0.007	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.011	0.008	30.826	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.035	0.012	28.848	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.030	-0.029	32.786	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.097	-0.030	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.007	0.004	31.123	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.025	-0.008	35.729	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.022	-0.010	35.008	0.016	0.016	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.009	-0.002	31.851	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.019	0.018	32.963	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.833	0.903	27.928	-0.235	-0.235	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.012	0.006	30.157	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	0.000	30.333	0.029	0.029	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.097	0.039	23.506	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.011	0.013	28.834	0.007	0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.065	-0.041	30.899	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.058	-0.013	27.958	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.031	-0.024	24.014	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.010	0.000	28.458	0.008	0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.019	-0.011	30.484	0.006	0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.002	0.014	26.156	0.013	0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	0.001	25.953	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.007	27.038	0.012	0.012	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.002	0.000	25.620	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.047	0.023	22.954	0.018	0.018	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.025	-0.013	23.102	0.012	0.012	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.833	-0.889	25.184	0.333	0.333	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.015	0.011	18.233	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.023	-0.008	19.496	0.014	0.014	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.844	-0.919	21.689	0.265	0.265	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.835	0.919	21.731	-0.348	-0.348	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.010	0.018	15.710	0.009	0.009	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.057	-0.016	18.390	0.006	0.006	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.018	0.020	20.675	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.005	-0.012	20.985	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.843	-0.926	21.568	0.260	0.260	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.078	0.028	17.661	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.898	-0.933	18.980	0.305	0.305	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.848	0.913	21.238	-0.252	-0.252	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.713	0.870	16.058	-0.436	-0.436	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.022	17.516	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.027	-0.008	15.113	0.043	0.043	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.026	11.588	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.009	0.003	13.654	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.006	-0.005	16.013	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.016	16.122	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.007	-0.004	13.935	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.045	0.042	17.815	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.099	-0.052	20.826	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.006	22.701	0.019	0.019	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.093	-0.070	19.977	0.008	0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.011	-0.002	17.447	0.022	0.022	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.006	21.657	0.015	0.015	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.047	-0.010	23.856	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.067	-0.080	19.083	0.030	0.030	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.086	-0.049	19.479	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.806	-0.903	19.882	0.480	0.480	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.101	-0.048	19.774	0.028	0.028	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.978	20.167	0.399	0.399	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.887	-0.938	17.460	0.767	0.767	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.863	14.931	0.733	0.733	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.009	12.580	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.050	-0.038	11.801	0.056	0.056	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.010	8.684	0.001	0.001	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.938	10.730	0.336	0.336	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.021	-0.031	11.727	0.015	0.015	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.026	0.020	6.667	-0.144	-0.144	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.841	-0.878	11.346	-0.070	-0.070	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.044	0.009	8.687	-0.047	-0.047	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.054	-0.048	11.222	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.007	-0.011	6.109	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.683	-0.818	6.421	-0.197	-0.197	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.083	-0.009	10.493	0.008	0.008	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.926	0.964	13.198	0.219	0.219	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.920	-0.956	13.191	-0.252	-0.252	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.031	-0.020	13.547	0.021	0.021	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.005	0.000	14.914	-0.030	-0.030	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.018	-0.017	13.440	-0.040	-0.040	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.867	-0.945	14.075	-0.632	-0.632	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.933	16.060	-0.369	-0.369	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.018	-0.016	10.304	-0.058	-0.058	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.892	0.971	11.823	0.639	0.639	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.045	0.014	13.478	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.013	12.643	0.001	0.001	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.036	9.855	-0.126	-0.126	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.025	-0.006	11.817	-0.040	-0.040	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.926	15.273	-0.439	-0.439	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.930	-0.966	11.572	-0.538	-0.538	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.015	-0.003	11.218	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.052	-0.026	13.148	0.111	0.111	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.037	-0.021	16.127	0.074	0.074	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.007	9.977	0.020	0.020	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.015	-0.006	13.910	0.035	0.035	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.095	-0.043	12.629	0.023	0.023	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.915	-0.949	11.389	0.580	0.580	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:R48)