FMO DATABASE

FMODB ID: P3ZLX

Calculation Name: 3UVP-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5h-benzo[7]annulen-2-yl)amino]phenyl}benzamide

ligand 3-letter code: 048

PDB ID: 3UVP

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

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. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	048
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5765208.670331
FMO2-HF: Nuclear repulsion	5624975.463806
FMO2-HF: Total energy	-140233.206525
FMO2-MP2: Total energy	-140642.978669

3D Structure

Snapshot

Ligand structure

048

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.
-103.144	-58.407	57.837	-28.125	-74.447	-0.061

Interactive mode: IFIE and PIEDA for fragment #347(A:361:048)

Summations of interaction energy for fragment #347(A:361:048)

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.
-103.144	-58.407	57.837	-28.125	-74.447	0.061

Interaction energy analysis for fragmet #347(A:361:048)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.031

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	0.852	0.903	15.878	-0.067	-0.067	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.059	18.847	-0.040	-0.040	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.009	-0.002	13.819	0.040	0.040	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.018	-0.006	15.117	-0.013	-0.013	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.830	0.876	16.885	0.224	0.224	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.066	0.019	15.486	0.072	0.072	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-1.000	-0.980	16.425	-0.418	-0.418	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.018	0.001	11.666	0.016	0.016	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.025	0.010	10.415	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.944	0.965	14.289	0.607	0.607	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	0.039	13.209	0.006	0.006	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.067	0.021	16.466	0.042	0.042	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.047	-0.012	7.424	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.795	-0.875	13.417	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.004	10.665	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.004	0.001	12.007	0.038	0.038	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.870	-0.945	14.384	0.177	0.177	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.816	0.910	13.293	-0.642	-0.642	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.065	-0.028	10.281	0.141	0.141	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.034	-0.043	13.022	-0.152	-0.152	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.015	-0.024	12.282	0.142	0.142	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.018	0.010	10.056	0.049	0.049	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.012	-0.002	9.195	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.051	-0.031	7.797	0.086	0.086	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.022	0.007	3.273	-0.901	0.016	0.047	-0.147	-0.816	0.000
26	A	31	GLY	0	0.054	0.039	5.412	-0.384	-0.384	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.064	-0.065	6.484	0.529	0.529	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.054	-0.064	7.373	0.134	0.134	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.123	0.078	4.512	0.175	0.360	-0.001	-0.011	-0.173	0.000
30	A	35	TYR	0	-0.129	-0.067	5.712	-0.242	-0.242	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.096	0.097	6.236	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.128	-0.090	6.279	0.567	0.567	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.067	0.012	2.774	-2.648	-0.031	0.631	-0.707	-2.541	0.005
34	A	39	CYS	0	-0.068	-0.014	5.347	-0.375	-0.261	-0.001	-0.009	-0.104	0.000
35	A	40	ALA	0	0.041	0.030	4.592	0.209	0.345	-0.001	-0.010	-0.125	0.000
36	A	41	ALA	0	-0.004	0.004	6.345	-0.488	-0.488	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	0.005	8.852	0.488	0.488	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.690	-0.791	11.247	0.683	0.683	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.030	-0.040	12.940	0.026	0.026	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.895	0.960	15.877	-0.541	-0.541	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.011	-0.054	13.017	0.033	0.033	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.018	0.006	14.906	0.037	0.037	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.014	0.015	9.449	0.199	0.199	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.963	0.984	7.122	-2.233	-2.233	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.002	5.841	0.822	0.822	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.016	-0.006	2.311	-2.027	-0.851	3.089	-1.331	-2.934	0.007
47	A	52	VAL	0	-0.010	-0.010	3.795	-2.080	-1.385	0.007	-0.189	-0.514	-0.001
48	A	53	LYS	1	0.810	0.878	2.681	4.632	9.399	2.148	-1.979	-4.937	0.018
49	A	54	LYS	1	0.854	0.919	4.358	0.559	0.661	0.000	-0.022	-0.080	0.000
50	A	55	LEU	0	0.004	-0.001	6.078	-0.150	-0.150	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.025	-0.014	8.934	0.312	0.312	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.947	0.955	12.294	0.853	0.853	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.064	0.056	11.233	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.056	0.010	12.263	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.018	0.033	14.912	0.085	0.085	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	-0.013	15.009	0.048	0.048	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.086	0.036	15.014	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.001	11.065	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.124	-0.077	10.418	-0.165	-0.165	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.051	0.045	10.075	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.854	0.931	10.017	0.812	0.812	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.855	0.917	5.735	1.732	1.732	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.018	-0.012	5.829	-0.409	-0.409	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.043	0.031	7.774	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.851	0.920	3.820	1.710	1.925	0.001	-0.027	-0.188	0.000
66	A	71	GLU	-1	-0.782	-0.844	2.137	-23.531	-18.289	5.100	-3.562	-6.780	-0.027
67	A	72	LEU	0	0.002	0.005	4.047	-0.264	-0.021	0.004	0.087	-0.334	0.001
68	A	73	ARG	1	0.874	0.927	7.293	0.893	0.893	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.036	-0.014	2.314	-1.022	-0.205	1.246	-0.404	-1.659	-0.002
70	A	75	LEU	0	-0.025	-0.015	2.482	-2.757	0.107	1.525	-1.155	-3.234	0.010
71	A	76	LYS	1	0.786	0.874	5.399	0.710	0.817	-0.001	-0.003	-0.103	0.000
72	A	77	HIS	0	-0.049	-0.014	7.666	0.154	0.154	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.080	-0.015	5.099	0.177	0.177	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.956	0.956	8.292	-0.328	-0.328	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.084	0.042	10.421	0.104	0.104	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.842	-0.916	10.858	1.862	1.862	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	-0.004	10.842	0.241	0.241	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.030	-0.005	5.939	0.264	0.264	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.079	-0.034	2.866	-3.179	-0.637	0.449	-0.794	-2.195	0.007
80	A	85	GLY	0	0.096	0.039	5.251	-1.449	-1.449	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.070	-0.042	4.529	0.184	0.406	-0.001	-0.009	-0.212	0.000
82	A	87	LEU	0	-0.023	-0.014	7.052	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.931	7.655	0.115	0.115	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.016	7.318	-0.137	-0.137	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.006	-0.003	8.896	0.040	0.040	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.014	-0.032	11.195	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.012	-0.003	13.776	0.053	0.053	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.033	0.011	16.907	0.036	0.036	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.965	0.985	18.876	0.113	0.113	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.048	-0.046	21.493	0.014	0.014	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.057	0.019	19.846	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.954	-0.978	20.928	-0.368	-0.368	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.883	-0.921	22.076	-0.234	-0.234	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.087	-0.029	13.230	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.051	-0.064	16.473	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.942	-0.945	13.187	-0.735	-0.735	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.006	8.144	0.084	0.084	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.011	0.005	7.348	-0.166	-0.166	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.009	-0.006	3.149	-1.120	0.186	0.121	-0.438	-0.988	0.002
100	A	105	VAL	0	0.006	0.003	3.464	-2.168	-1.252	0.017	-0.412	-0.520	-0.003
101	A	106	THR	0	0.048	0.043	2.067	-1.890	-0.178	3.278	-1.232	-3.758	-0.004
102	A	107	HIS	0	0.087	0.032	4.720	-0.397	-0.064	-0.001	-0.032	-0.301	0.000
103	A	108	LEU	0	-0.062	-0.028	2.113	-4.648	-1.793	5.813	-2.711	-5.957	0.001
104	A	109	MET	0	-0.040	-0.005	1.958	-6.607	-8.171	6.978	-2.035	-3.380	0.022
105	A	110	GLY	0	0.001	-0.014	2.024	-7.714	-6.533	2.006	-0.952	-2.235	0.012
106	A	111	ALA	0	-0.034	-0.011	2.686	-4.851	-3.796	1.001	-0.348	-1.708	-0.007
107	A	112	ASP	-1	-0.834	-0.895	2.939	-1.995	-0.516	0.359	-0.166	-1.672	-0.004
108	A	113	LEU	0	0.042	0.010	3.883	0.360	0.589	0.006	-0.024	-0.212	0.000
109	A	114	ASN	0	0.025	-0.009	7.077	0.190	0.190	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.082	-0.036	4.696	-0.513	-0.374	-0.001	-0.003	-0.136	0.000
111	A	116	ILE	0	-0.002	0.003	8.126	0.197	0.197	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.050	0.035	10.949	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.903	0.974	11.904	-0.219	-0.219	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.037	-0.015	14.050	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.083	-0.059	16.703	0.038	0.038	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.931	0.972	17.589	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.026	14.009	0.021	0.021	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.009	-0.016	18.545	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.738	-0.870	20.261	0.445	0.445	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.885	-0.928	21.723	0.550	0.550	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.001	-0.017	14.033	0.064	0.064	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.014	-0.016	17.012	0.108	0.108	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.025	-0.007	18.251	0.095	0.095	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.047	0.031	14.312	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.015	-0.005	11.928	0.162	0.162	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.040	14.681	0.124	0.124	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.023	-0.020	16.965	0.057	0.057	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.043	0.011	12.522	0.282	0.282	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.012	12.519	0.081	0.081	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.012	-0.010	13.620	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.845	0.922	15.663	-1.378	-1.378	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.027	-0.002	11.568	-0.081	-0.081	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.050	-0.030	10.463	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.862	0.923	12.236	-0.719	-0.719	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.071	0.063	9.191	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.029	0.039	7.075	-0.177	-0.177	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.100	-0.086	9.591	-0.193	-0.193	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.078	-0.041	12.390	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.003	-0.001	10.037	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.948	-0.976	11.363	-0.311	-0.311	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.028	0.013	5.603	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.035	-0.033	9.122	0.191	0.191	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.024	-0.025	6.279	-0.945	-0.945	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.857	0.924	7.511	0.498	0.498	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.862	-0.926	8.934	-0.878	-0.878	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.052	0.036	9.418	0.058	0.058	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.789	0.858	9.208	0.882	0.882	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.063	0.026	8.916	0.250	0.250	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.035	0.005	5.716	0.436	0.436	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.099	-0.031	4.245	-2.275	-1.951	0.000	-0.023	-0.301	0.000
151	A	156	LEU	0	-0.049	-0.018	6.106	1.572	1.572	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.038	0.019	2.608	-2.768	-1.446	1.034	-0.644	-1.712	0.007
153	A	158	VAL	0	0.013	-0.005	4.514	-0.546	-0.302	0.000	-0.017	-0.226	0.000
154	A	159	ASN	0	0.015	0.008	5.215	0.419	0.419	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.990	-1.005	7.307	0.794	0.794	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.903	-0.939	10.256	1.381	1.381	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.108	-0.046	10.423	-0.287	-0.287	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.862	-0.917	9.182	2.266	2.266	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.047	-0.029	8.053	0.911	0.911	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.851	0.909	5.865	-4.845	-4.845	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.025	-0.009	6.349	0.618	0.618	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.014	-0.007	2.327	-3.642	-0.778	5.790	-1.771	-6.883	0.013
163	A	168	ASP	-1	-0.850	-0.944	1.916	-23.318	-20.493	14.468	-7.266	-10.028	0.009
164	A	169	PHE	0	-0.034	-0.006	2.701	-7.269	-4.561	2.596	0.601	-5.904	-0.005
165	A	170	GLY	0	0.071	0.013	3.223	-3.143	-2.203	0.096	-0.251	-0.785	0.000
166	A	171	LEU	0	0.053	-0.002	3.713	0.436	0.572	0.011	-0.003	-0.144	0.000
167	A	172	ALA	0	-0.083	-0.038	5.231	0.132	0.132	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.876	0.921	7.033	1.317	1.317	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.038	0.022	3.380	-0.620	0.152	0.023	-0.126	-0.668	0.000
170	A	175	THR	0	-0.042	-0.016	6.563	0.588	0.588	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.755	-0.828	7.851	-2.148	-2.148	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.862	-0.902	7.414	-2.822	-2.822	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.774	-0.881	8.863	-1.521	-1.521	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.066	-0.057	10.942	0.119	0.119	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.026	0.006	12.964	0.092	0.092	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.076	-0.046	15.055	0.109	0.109	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.057	-0.039	13.360	0.116	0.116	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.029	0.014	10.549	0.053	0.053	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.012	0.008	13.772	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.010	0.003	11.753	0.160	0.160	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.848	0.918	13.907	0.526	0.526	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.024	-0.024	16.025	0.054	0.054	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.003	-0.046	13.562	0.018	0.018	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.870	0.967	12.844	0.721	0.721	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.021	16.429	0.004	0.004	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.003	-0.009	18.398	-0.057	-0.057	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.737	-0.864	18.450	-0.125	-0.125	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.006	0.001	13.455	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.085	-0.028	17.243	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.069	-0.029	19.413	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.056	-0.027	19.167	0.020	0.020	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.036	0.030	19.711	0.016	0.016	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.052	-0.041	18.965	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.025	0.029	17.746	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.008	0.001	14.031	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.039	0.020	16.408	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.092	0.020	13.334	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.002	0.011	15.056	0.054	0.054	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.067	-0.022	13.352	0.014	0.014	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.680	-0.830	11.205	0.258	0.258	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.001	0.008	14.120	0.085	0.085	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.010	0.007	17.444	0.017	0.017	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.025	-0.032	14.696	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.018	0.002	15.316	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.025	17.387	0.006	0.006	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.074	-0.040	17.478	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.002	0.016	12.648	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.027	0.016	15.836	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.015	-0.014	18.318	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.832	-0.878	15.072	-0.155	-0.155	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.008	0.015	13.108	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	0.016	17.153	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.120	-0.073	20.573	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.012	0.009	18.243	-0.019	-0.019	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.911	0.941	19.100	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.018	0.025	17.128	0.021	0.021	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.006	0.015	19.167	0.005	0.005	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.003	-0.019	20.538	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.032	0.018	20.253	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.016	-0.001	21.294	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.014	-0.016	21.747	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.887	-0.964	23.426	-0.357	-0.357	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.050	-0.030	21.230	0.020	0.020	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.071	0.023	23.835	0.025	0.025	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.876	-0.911	26.009	-0.210	-0.210	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.065	0.027	20.736	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.003	0.000	23.876	0.034	0.034	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.918	0.968	26.439	0.216	0.216	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.017	-0.015	24.585	0.027	0.027	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.004	0.007	23.147	0.025	0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.006	-0.006	27.189	0.023	0.023	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.921	0.981	30.300	0.101	0.101	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.010	0.009	26.112	0.010	0.010	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.034	27.299	0.018	0.018	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.018	-0.005	30.577	0.004	0.004	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.004	-0.004	31.729	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.022	-0.018	30.238	0.011	0.011	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.033	32.490	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.026	-0.005	34.142	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.947	-0.977	31.842	0.004	0.004	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.022	27.531	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.025	-0.019	30.832	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.931	0.969	33.134	0.030	0.030	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.792	0.876	27.623	0.032	0.032	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.045	-0.011	28.307	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.006	0.001	29.916	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.003	0.005	31.254	0.006	0.006	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.711	-0.847	33.095	-0.094	-0.094	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.021	-0.018	34.166	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.006	-0.002	30.555	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.877	0.940	32.666	0.093	0.093	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.022	0.000	34.400	0.008	0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.042	-0.002	30.653	0.006	0.006	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.029	-0.003	30.435	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	0.003	-0.003	33.243	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.064	-0.031	36.741	0.007	0.007	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.059	-0.027	31.787	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.053	-0.035	35.862	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.009	0.010	37.095	0.007	0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.010	0.012	37.475	0.009	0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.010	0.004	36.527	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.927	0.983	29.136	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	268	MET	0	0.018	0.019	32.499	0.002	0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.031	-0.026	33.489	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.031	0.020	26.371	0.005	0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.057	0.024	30.804	0.016	0.016	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.005	-0.043	30.951	0.014	0.014	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.025	0.004	25.482	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.011	-0.004	23.827	0.003	0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.016	0.030	27.717	0.017	0.017	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.022	28.900	0.004	0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.041	-0.005	26.352	0.019	0.019	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.035	0.003	26.884	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.010	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.013	-0.003	28.687	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.027	24.407	0.011	0.011	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.049	-0.021	25.938	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.812	-0.894	28.123	0.205	0.205	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.017	0.018	23.017	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.014	21.740	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-1.000	-0.990	25.322	0.112	0.112	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.890	0.953	26.200	-0.217	-0.217	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.033	0.006	20.260	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.026	-0.001	21.943	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.034	-0.015	24.618	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.004	24.431	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.832	-0.902	24.478	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.059	0.028	20.686	0.023	0.023	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.832	-0.891	22.425	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.814	0.900	24.625	-0.035	-0.035	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.703	0.836	19.365	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.010	21.955	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	-0.003	19.532	0.021	0.021	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.058	0.016	16.074	0.009	0.009	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.040	0.013	18.202	0.038	0.038	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.019	-0.005	20.490	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.005	-0.013	20.790	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.002	0.000	18.212	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.031	0.037	22.533	0.011	0.011	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.120	-0.071	25.561	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.041	0.002	27.346	0.031	0.031	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.100	-0.081	21.837	0.020	0.020	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	0.004	20.719	0.035	0.035	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.000	0.010	24.785	0.035	0.035	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.018	-0.016	24.682	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.042	-0.029	20.189	0.023	0.023	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.110	-0.055	22.877	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.842	-0.920	23.880	0.547	0.547	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.060	-0.035	23.775	0.027	0.027	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.969	24.546	0.390	0.390	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.881	-0.938	21.055	0.958	0.958	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.788	-0.867	18.789	0.769	0.769	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.027	0.001	16.208	-0.114	-0.114	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.023	-0.013	15.709	0.035	0.035	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.002	-0.015	11.895	0.040	0.040	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.928	-0.953	13.832	0.188	0.188	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.003	-0.014	13.393	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.016	7.279	-0.103	-0.103	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.862	-0.919	12.370	-0.397	-0.397	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.018	-0.008	10.195	-0.216	-0.216	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.045	-0.028	12.018	-0.043	-0.043	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.008	0.002	7.346	0.026	0.026	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.745	-0.873	8.061	-1.344	-1.344	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.053	-0.032	11.875	0.013	0.013	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.876	0.957	14.855	0.451	0.451	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.896	-0.932	15.577	-0.634	-0.634	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.003	-0.002	16.177	0.046	0.046	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.045	0.006	18.377	-0.041	-0.041	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.005	-0.005	16.837	-0.024	-0.024	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.876	-0.944	17.664	-0.472	-0.472	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.932	-0.960	18.538	-0.391	-0.391	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.011	-0.013	12.937	-0.041	-0.041	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.924	0.984	14.713	0.465	0.465	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.033	0.006	16.537	0.021	0.021	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.013	0.010	14.767	0.017	0.017	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.047	-0.049	11.447	-0.052	-0.052	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.025	0.000	13.770	0.034	0.034	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.868	-0.928	16.003	-0.258	-0.258	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.911	-0.949	12.213	-0.368	-0.368	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.049	-0.017	11.394	0.053	0.053	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.006	-0.005	13.352	0.082	0.082	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.058	-0.025	16.322	0.059	0.059	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.042	-0.012	10.558	0.010	0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.026	-0.012	14.278	0.016	0.016	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.060	-0.027	13.250	0.015	0.015	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.938	-0.959	12.299	0.822	0.822	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #347(A:361:048)