FMO DATABASE

FMODB ID: P37LP

Calculation Name: 3GCU-A-Xray9

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: 2017-05-08

Reference:

DOI:

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

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	-5771322.376747
FMO2-HF: Nuclear repulsion	5630740.569262
FMO2-HF: Total energy	-140581.807485
FMO2-MP2: Total energy	-140992.998328

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.
-141.070	-90.749	95.898	-40.209	-106.008	-0.011

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.
-141.07	-90.749	95.898	-40.209	-106.008	0.011

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 : 0.009 / q_NPA : 0.004

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	15.763	0.046	0.046	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.061	18.864	-0.045	-0.045	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.039	0.024	13.716	0.055	0.055	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.038	14.829	-0.031	-0.031	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.982	0.983	16.864	0.327	0.327	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.004	0.004	15.383	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.858	-0.908	17.175	-0.525	-0.525	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.015	0.015	12.141	0.008	0.008	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.034	0.004	10.642	0.052	0.052	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.832	0.888	14.420	0.441	0.441	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.036	-0.005	12.334	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.003	0.001	15.246	0.080	0.080	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.017	-0.005	7.334	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.907	-0.962	13.852	-0.251	-0.251	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.014	0.007	10.747	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.004	12.021	0.035	0.035	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.868	-0.954	14.553	0.139	0.139	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.791	0.888	12.968	-0.521	-0.521	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.042	10.124	0.157	0.157	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.015	0.016	13.211	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.026	13.008	0.215	0.215	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.010	0.008	10.319	0.085	0.085	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.051	-0.007	9.125	-0.327	-0.327	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.032	-0.012	7.656	0.295	0.295	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.009	-0.008	3.092	-2.012	-0.127	0.615	-0.704	-1.796	0.008
26	A	31	GLY	0	0.012	0.010	2.746	-6.706	-4.857	0.376	-0.979	-1.246	-0.008
27	A	32	SER	0	-0.033	-0.032	4.182	1.383	1.496	0.000	-0.008	-0.104	0.000
28	A	33	GLY	0	0.023	0.020	6.979	-0.209	-0.209	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.016	9.383	0.110	0.110	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.033	-0.014	3.814	0.076	0.476	0.002	-0.044	-0.358	0.000
31	A	36	GLY	0	0.023	0.006	6.748	-0.299	-0.299	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.046	-0.010	6.735	-0.244	-0.244	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.013	0.006	2.484	-3.650	-0.993	3.036	-1.341	-4.353	0.014
34	A	39	CYS	0	-0.055	0.001	5.418	-1.062	-1.062	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.065	0.044	5.373	1.113	1.113	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.016	-0.009	6.633	-0.844	-0.844	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.020	-0.012	9.401	0.375	0.375	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.709	-0.804	10.897	0.609	0.609	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.037	12.658	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.896	0.957	15.465	-0.388	-0.388	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.036	12.549	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.013	14.823	0.006	0.006	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.018	0.013	9.419	0.083	0.083	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.962	0.978	7.832	-1.394	-1.394	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.009	5.609	0.384	0.384	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	0.000	2.654	-2.735	-1.054	4.969	-2.006	-4.644	0.014
47	A	52	VAL	0	0.000	0.001	3.659	-2.886	-1.977	0.016	-0.263	-0.662	-0.001
48	A	53	LYS	1	0.886	0.921	2.524	7.695	13.352	3.662	-2.830	-6.489	0.032
49	A	54	LYS	1	0.853	0.942	4.551	-0.397	-0.190	0.001	-0.044	-0.164	0.000
50	A	55	LEU	0	0.019	0.005	5.321	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.003	0.011	8.196	0.574	0.574	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.857	0.909	9.013	0.935	0.935	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.093	0.072	8.347	0.057	0.057	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.069	0.017	9.136	0.032	0.032	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.024	0.020	11.594	0.102	0.102	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.018	0.014	10.945	0.089	0.089	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.044	11.401	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.004	0.001	7.279	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.124	-0.084	6.704	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.040	0.043	6.699	-0.243	-0.243	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.810	0.891	6.946	0.161	0.161	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.925	0.953	2.554	-0.303	0.658	0.740	-0.316	-1.385	0.004
63	A	68	THR	0	0.014	0.009	2.789	-2.510	-1.330	0.509	-0.656	-1.033	-0.009
64	A	69	TYR	0	0.007	0.019	5.507	-0.363	-0.363	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.794	0.857	2.200	-1.420	-0.014	1.100	-0.461	-2.044	0.002
66	A	71	GLU	-1	-0.760	-0.861	1.805	-46.262	-46.770	21.947	-8.318	-13.120	-0.072
67	A	72	LEU	0	-0.020	-0.010	3.398	-0.058	-0.616	0.094	1.144	-0.681	0.001
68	A	73	ARG	1	0.871	0.915	6.758	0.949	0.949	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.015	-0.008	1.927	-1.097	-1.049	4.199	-0.771	-3.476	0.000
70	A	75	LEU	0	-0.001	-0.007	2.217	-2.942	-0.109	4.286	-1.279	-5.841	0.005
71	A	76	LYS	1	0.766	0.863	5.304	0.986	1.116	-0.001	-0.002	-0.127	0.000
72	A	77	HIS	0	-0.053	-0.014	6.364	0.151	0.151	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.090	-0.016	2.609	-1.145	-0.300	1.033	-0.293	-1.584	-0.001
74	A	79	LYS	1	0.940	0.963	5.951	-0.279	-0.279	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.047	7.324	0.008	0.008	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.919	8.698	1.451	1.451	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.036	-0.009	8.772	0.065	0.065	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.010	3.029	-0.664	0.124	0.214	-0.160	-0.842	0.000
79	A	84	ILE	0	-0.065	-0.027	2.214	-4.355	-1.290	1.985	-1.233	-3.817	0.005
80	A	85	GLY	0	0.056	0.036	4.549	-1.209	-1.002	-0.001	-0.016	-0.190	0.000
81	A	86	LEU	0	-0.044	-0.036	4.302	0.291	0.522	-0.001	-0.014	-0.216	0.000
82	A	87	LEU	0	-0.014	-0.019	6.354	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.847	-0.911	6.911	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.016	6.448	-0.447	-0.447	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.029	-0.009	8.373	0.213	0.213	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.017	-0.038	10.460	-0.174	-0.174	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.007	13.193	0.074	0.074	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.040	0.015	16.219	0.050	0.050	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.940	0.961	18.313	0.205	0.205	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.022	-0.003	21.126	0.026	0.026	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.032	17.655	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.892	-0.967	19.797	-0.349	-0.349	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.937	-0.964	20.732	-0.345	-0.345	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.104	-0.033	12.900	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.022	-0.049	15.323	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.921	-0.941	12.924	-0.984	-0.984	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.002	0.001	7.893	0.125	0.125	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.001	-0.001	6.929	-0.133	-0.133	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.008	0.014	2.647	-1.632	-0.081	0.601	-0.497	-1.655	0.001
100	A	105	VAL	0	0.008	0.000	3.196	-1.228	-0.050	0.082	-0.515	-0.745	-0.005
101	A	106	THR	0	0.050	0.033	2.497	-8.897	-5.177	3.343	-2.081	-4.982	0.005
102	A	107	HIS	0	0.086	0.033	4.412	-0.286	0.237	0.000	-0.096	-0.427	0.000
103	A	108	LEU	0	-0.080	-0.035	2.196	-7.958	-4.646	5.248	-3.012	-5.548	-0.008
104	A	109	MET	0	-0.022	-0.014	2.002	-11.049	-14.362	14.090	-4.290	-6.487	0.033
105	A	110	GLY	0	-0.020	-0.005	2.747	-6.206	-3.948	0.369	-0.838	-1.790	-0.014
106	A	111	ALA	0	0.015	0.011	4.948	-1.317	-1.159	-0.001	-0.007	-0.151	0.000
107	A	112	ASP	-1	-0.832	-0.920	7.141	0.746	0.746	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.039	0.006	8.600	-0.298	-0.298	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.005	0.001	11.446	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.025	-0.009	8.485	-0.072	-0.072	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.080	0.047	12.114	-0.066	-0.066	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.028	-0.011	14.717	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.814	0.895	15.460	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.044	-0.018	15.073	-0.060	-0.060	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.014	0.001	17.361	0.047	0.047	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.843	0.940	20.433	-0.253	-0.253	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.003	0.002	18.503	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.027	0.001	22.466	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.751	-0.876	23.447	0.400	0.400	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.859	-0.902	23.003	0.545	0.545	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.059	0.036	16.974	0.052	0.052	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.030	-0.024	18.904	0.072	0.072	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.040	-0.027	18.081	0.075	0.075	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.053	17.170	0.042	0.042	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.013	-0.003	14.627	0.104	0.104	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.032	-0.033	13.279	0.103	0.103	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.032	-0.041	13.621	0.061	0.061	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	0.015	11.632	0.167	0.167	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.017	8.411	0.110	0.110	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.025	-0.015	8.973	0.009	0.009	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.836	0.921	11.297	-1.030	-1.030	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.038	0.016	7.349	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.045	-0.045	5.913	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.878	0.937	7.907	-0.635	-0.635	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.037	0.039	5.832	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.004	0.004	2.586	-1.408	-0.228	0.476	-0.245	-1.411	-0.002
137	A	142	HIS	0	-0.091	-0.070	5.909	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.052	-0.019	8.495	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	0.004	7.400	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.938	-0.967	9.403	0.360	0.360	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.061	-0.020	3.094	-0.464	0.060	0.062	-0.088	-0.498	0.000
142	A	147	ILE	0	-0.048	-0.035	6.343	-0.101	-0.101	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.005	-0.004	2.716	-1.768	-0.053	1.137	-0.634	-2.218	-0.001
144	A	149	ARG	1	0.872	0.918	4.206	-1.003	-0.915	0.000	0.000	-0.087	0.000
145	A	150	ASP	-1	-0.818	-0.866	5.926	-0.348	-0.348	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.054	0.033	5.585	0.026	0.026	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.788	0.833	7.986	0.193	0.193	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.024	0.013	9.280	0.251	0.251	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.003	-0.010	8.629	0.332	0.332	0.000	0.000	0.000	0.000
150	A	155	ASN	0	0.000	0.001	5.213	-0.291	-0.291	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.026	-0.003	5.618	1.000	1.000	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.036	0.011	5.776	-0.464	-0.464	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.033	-0.021	7.850	-0.155	-0.155	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.060	-0.028	9.185	-0.218	-0.218	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.938	-0.995	10.293	1.132	1.132	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.892	-0.920	13.039	0.875	0.875	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.126	-0.074	14.231	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.827	-0.881	11.937	1.457	1.457	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.057	-0.036	8.575	0.279	0.279	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.874	0.940	6.389	-3.069	-3.069	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.002	-0.013	2.216	-0.060	-0.238	1.762	-0.277	-1.307	0.000
162	A	167	LEU	0	-0.033	-0.028	1.939	-2.147	-0.484	8.126	-3.801	-5.987	0.014
163	A	168	ASP	-1	-0.903	-0.948	2.215	-10.860	-8.856	5.940	0.156	-8.099	0.008
164	A	169	PHE	0	0.010	-0.005	2.681	-12.944	-6.074	5.871	-3.289	-9.452	-0.014
165	A	170	GLY	0	-0.004	0.019	4.171	-2.331	-1.913	-0.001	-0.015	-0.402	0.000
166	A	171	LEU	0	-0.007	-0.015	3.258	-1.909	-1.245	0.012	-0.086	-0.590	0.000
167	A	172	ALA	0	-0.026	-0.020	7.177	0.590	0.590	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.811	0.855	8.777	0.709	0.709	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.087	0.053	11.019	0.124	0.124	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.025	-0.015	7.693	-0.251	-0.251	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.785	-0.863	10.289	-0.088	-0.088	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.851	-0.916	12.017	-0.630	-0.630	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.869	-0.904	11.225	-1.033	-1.033	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.048	-0.027	12.874	0.125	0.125	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.055	-0.033	7.788	-0.191	-0.191	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.063	0.036	8.936	-0.243	-0.243	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.088	-0.043	9.915	0.296	0.296	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.024	-0.004	13.104	0.159	0.159	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.004	0.003	13.973	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.066	-0.005	11.231	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.804	0.884	13.942	0.354	0.354	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.007	-0.012	16.617	0.027	0.027	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.029	-0.033	12.872	0.008	0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.846	0.936	10.055	-0.195	-0.195	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.023	0.015	13.931	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.009	0.004	15.833	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.738	-0.879	16.649	0.266	0.266	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.021	-0.013	12.003	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.082	-0.027	16.352	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.032	-0.010	19.137	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.059	-0.017	18.416	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.010	0.008	18.844	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.021	-0.021	18.181	0.019	0.019	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.038	-0.012	17.469	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.006	0.015	10.918	0.055	0.055	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.093	0.042	13.324	0.042	0.042	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.113	0.034	9.802	0.025	0.025	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.028	-0.003	10.995	0.055	0.055	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.034	-0.024	10.129	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.830	7.142	1.176	1.176	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.003	0.004	10.270	0.020	0.020	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.012	0.002	13.220	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.008	-0.008	10.893	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.001	0.005	10.680	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.038	0.015	13.083	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.091	-0.043	15.572	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.007	0.007	10.865	-0.055	-0.055	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.024	0.034	15.354	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.015	-0.002	17.499	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.846	-0.896	17.631	0.157	0.157	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.011	0.013	15.809	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.005	0.002	19.881	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.105	-0.054	22.937	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.026	-0.007	22.276	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.913	0.956	22.410	-0.118	-0.118	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.015	0.014	18.975	0.014	0.014	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.005	0.013	20.265	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.014	19.970	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.032	0.013	21.023	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.022	0.020	21.891	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.038	-0.041	22.584	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.856	-0.924	22.977	-0.153	-0.153	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.081	0.011	17.933	0.014	0.014	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.023	0.016	22.694	0.032	0.032	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.828	-0.906	25.632	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.050	0.027	19.708	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.012	0.011	22.024	0.028	0.028	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.853	0.922	24.367	0.064	0.064	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.035	-0.026	24.410	0.014	0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.027	0.027	20.072	0.014	0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.012	-0.013	24.360	0.013	0.013	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.880	0.950	27.500	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.011	0.017	24.139	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.018	23.476	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.017	0.015	26.943	0.003	0.003	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.079	-0.055	28.529	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.009	-0.007	27.477	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.055	0.047	29.603	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.004	-0.013	31.836	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.954	-0.994	29.232	0.136	0.136	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.030	0.022	24.895	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.007	-0.007	28.612	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.917	0.960	30.959	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.816	0.891	24.749	-0.176	-0.176	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.015	0.011	26.687	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.031	0.010	28.845	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.004	-0.002	30.239	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.841	-0.940	31.889	0.021	0.021	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.005	-0.010	32.768	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.013	0.014	29.546	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.893	0.951	31.615	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.035	0.010	33.401	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.014	0.006	30.822	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.036	0.014	28.839	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.031	-0.028	32.786	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.102	-0.035	36.204	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.006	0.001	31.099	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.019	-0.005	35.728	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.022	-0.011	35.011	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.015	-0.004	31.845	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.023	0.019	32.963	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.824	0.890	27.922	-0.169	-0.169	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.009	0.009	30.149	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.001	0.001	30.333	0.025	0.025	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.100	0.041	23.497	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.013	0.012	28.834	0.004	0.004	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.062	-0.040	30.899	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.064	-0.015	27.977	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.030	-0.024	24.013	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.014	0.005	28.458	0.010	0.010	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.020	-0.011	30.485	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.005	0.008	26.146	0.012	0.012	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	-0.003	25.947	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.011	27.039	0.009	0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.003	0.000	25.602	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.024	22.947	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.026	-0.011	23.103	0.007	0.007	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.829	-0.882	25.185	0.266	0.266	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.013	18.224	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.022	-0.008	19.499	0.010	0.010	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.834	-0.912	21.689	0.190	0.190	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.826	0.912	21.710	-0.281	-0.281	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.013	0.019	15.659	0.008	0.008	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.062	-0.017	18.378	0.002	0.002	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.016	0.018	20.679	-0.037	-0.037	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.009	-0.012	20.985	0.015	0.015	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.840	-0.918	21.567	0.196	0.196	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.081	0.027	17.617	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.886	-0.915	18.979	0.242	0.242	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.843	0.911	21.237	-0.196	-0.196	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.713	0.863	16.001	-0.330	-0.330	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.023	17.515	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.029	-0.007	15.122	0.036	0.036	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.026	11.568	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.009	0.003	13.654	0.002	0.002	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.010	-0.002	16.013	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.021	-0.016	16.108	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	-0.005	13.936	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.047	0.041	17.816	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.103	-0.053	20.825	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	-0.002	22.701	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.076	19.964	0.007	0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.013	-0.001	17.441	0.019	0.019	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.000	0.006	21.658	0.017	0.017	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.048	-0.010	23.864	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.070	-0.084	19.070	0.032	0.032	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.086	-0.044	19.460	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.814	-0.906	19.872	0.450	0.450	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.044	19.774	0.027	0.027	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.977	20.167	0.376	0.376	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.888	-0.937	17.461	0.737	0.737	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.799	-0.867	14.928	0.664	0.664	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.012	12.579	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.049	-0.036	11.790	0.048	0.048	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.013	8.702	0.008	0.008	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.940	10.730	0.340	0.340	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.021	-0.029	11.727	0.010	0.010	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.018	0.016	6.920	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.875	11.347	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.060	0.020	8.687	-0.041	-0.041	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.061	-0.053	11.204	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.000	-0.009	6.086	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.678	-0.807	6.405	-0.198	-0.198	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.082	0.004	10.475	0.010	0.010	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.925	0.964	13.196	0.196	0.196	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.912	-0.950	13.178	-0.237	-0.237	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.028	-0.021	13.564	0.020	0.020	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	-0.003	14.901	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.023	-0.018	13.425	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.864	-0.942	14.069	-0.544	-0.544	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.932	16.056	-0.324	-0.324	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.015	10.292	-0.053	-0.053	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.891	0.973	11.823	0.536	0.536	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.047	0.016	13.478	-0.018	-0.018	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.009	0.011	12.628	0.004	0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.037	9.855	-0.117	-0.117	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.025	-0.006	11.824	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.857	-0.927	15.282	-0.359	-0.359	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.926	-0.960	11.549	-0.458	-0.458	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.018	-0.004	11.174	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.054	-0.026	13.126	0.111	0.111	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.025	-0.013	16.105	0.066	0.066	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.040	-0.009	9.960	0.016	0.016	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.006	13.890	0.034	0.034	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.091	-0.043	12.628	0.025	0.025	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.949	11.370	0.653	0.653	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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