FMO DATABASE

FMODB ID: P8ZYP

Calculation Name: 3HLL-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2h)-yl}-n,4-dimethylbenzamide

ligand 3-letter code: I45

PDB ID: 3HLL

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	-5819957.051207
FMO2-HF: Nuclear repulsion	5677052.563772
FMO2-HF: Total energy	-142904.487435
FMO2-MP2: Total energy	-143314.282445

3D Structure

Snapshot

Ligand structure

I45

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.
-100.432	-60.001	55.200	-24.539	-71.099	-0.049

Interactive mode: IFIE and PIEDA for fragment #347(A:401:I45)

Summations of interaction energy for fragment #347(A:401:I45)

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.
-100.432	-60.001	55.2	-24.539	-71.099	0.049

Interaction energy analysis for fragmet #347(A:401:I45)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.042

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	0.858	0.907	15.123	-0.989	-0.989	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.096	0.064	18.193	-0.085	-0.085	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.022	12.992	0.143	0.143	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.035	14.103	-0.170	-0.170	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.973	0.985	15.949	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.008	0.004	14.579	-0.096	-0.096	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.973	-0.988	15.999	-0.226	-0.226	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.026	0.009	11.423	0.029	0.029	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.047	0.023	9.413	0.018	0.018	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.974	0.991	13.650	0.449	0.449	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.065	-0.029	12.035	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.001	0.006	15.076	0.128	0.128	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.027	0.009	6.423	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.936	-0.981	12.952	0.446	0.446	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.022	0.014	9.830	0.015	0.015	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.009	10.961	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.890	-0.962	13.453	1.281	1.281	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.892	0.964	11.526	-2.373	-2.373	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.036	-0.034	8.796	0.319	0.319	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.017	-0.010	12.034	-0.379	-0.379	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.011	-0.015	12.094	0.241	0.241	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.005	0.001	9.426	0.487	0.487	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.001	0.006	7.002	-1.035	-1.035	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.002	-0.009	6.717	1.140	1.140	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.000	-0.002	2.665	-4.619	-0.613	1.748	-1.279	-4.476	0.011
26	A	31	GLY	0	0.028	0.024	3.255	-6.370	-4.623	0.126	-0.630	-1.242	-0.006
27	A	32	SER	0	-0.056	-0.049	4.500	0.157	0.349	-0.001	-0.011	-0.180	0.000
28	A	33	GLY	0	0.056	0.036	5.145	-0.854	-0.854	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.001	0.007	5.980	0.442	0.442	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.022	-0.019	8.801	0.033	0.033	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.005	-0.009	7.686	0.407	0.407	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.042	-0.003	6.780	-0.847	-0.847	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.024	0.013	2.444	-3.122	0.163	2.008	-1.298	-3.995	0.010
34	A	39	CYS	0	-0.062	0.003	5.185	-1.476	-1.237	-0.001	-0.018	-0.220	0.000
35	A	40	ALA	0	0.043	0.032	4.113	1.284	1.619	0.000	-0.047	-0.288	0.000
36	A	41	ALA	0	-0.007	-0.012	6.088	-2.225	-2.225	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	0.001	9.496	0.964	0.964	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.762	-0.872	10.228	2.522	2.522	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.038	12.182	-0.162	-0.162	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.966	14.208	-1.808	-1.808	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.030	-0.037	12.135	-0.049	-0.049	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.012	0.015	14.943	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.004	0.004	10.023	0.233	0.233	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.964	0.980	7.554	-5.926	-5.926	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.011	0.005	6.151	0.817	0.817	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.014	0.010	2.671	-2.145	0.023	2.307	-1.319	-3.155	0.009
47	A	52	VAL	0	-0.005	-0.008	3.070	-5.716	-3.284	0.408	-1.147	-1.693	-0.004
48	A	53	LYS	1	0.915	0.957	2.541	-1.669	2.108	1.979	-1.797	-3.959	0.014
49	A	54	LYS	1	0.876	0.941	4.016	-0.537	-0.183	0.007	-0.079	-0.281	0.000
50	A	55	LEU	0	-0.033	-0.020	7.102	-0.707	-0.707	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.009	-0.005	9.558	0.032	0.032	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.903	0.952	12.490	0.588	0.588	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.044	0.031	12.337	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.019	14.173	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.037	-0.002	17.733	0.028	0.028	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.009	-0.010	19.550	0.019	0.019	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.108	0.043	19.642	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.015	0.020	17.512	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.041	-0.027	15.561	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.044	0.031	14.685	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.854	0.936	15.268	0.498	0.498	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.919	0.972	10.468	1.238	1.238	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.060	-0.049	10.581	-0.131	-0.131	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.030	0.028	10.458	0.079	0.079	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.816	0.882	10.981	0.958	0.958	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.786	-0.905	4.774	-2.696	-2.512	-0.001	-0.007	-0.177	0.000
67	A	72	LEU	0	-0.029	-0.002	6.794	0.070	0.070	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.899	0.942	8.163	0.128	0.128	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.031	-0.002	7.945	0.101	0.101	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.010	-0.015	2.384	-2.021	-0.416	1.157	-0.783	-1.980	-0.001
71	A	76	LYS	1	0.773	0.872	6.112	-0.226	-0.226	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.064	-0.020	8.839	0.069	0.069	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.078	-0.023	7.534	0.020	0.020	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.916	0.956	8.952	-0.801	-0.801	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.100	0.044	10.748	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.863	-0.921	10.969	1.650	1.650	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.006	-0.007	10.381	0.310	0.310	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.023	7.691	-0.492	-0.492	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.065	-0.012	2.660	-1.664	-0.357	2.680	-0.638	-3.350	-0.001
80	A	85	GLY	0	0.102	0.047	5.311	-1.294	-1.205	-0.001	-0.009	-0.079	0.000
81	A	86	LEU	0	-0.075	-0.036	2.486	-0.005	0.927	0.760	-0.527	-1.166	0.006
82	A	87	LEU	0	0.001	-0.004	5.027	-0.606	-0.460	-0.001	-0.006	-0.140	0.000
83	A	88	ASP	-1	-0.850	-0.951	5.697	1.576	1.576	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.003	5.384	0.366	0.400	-0.001	-0.005	-0.029	0.000
85	A	90	PHE	0	-0.023	-0.002	7.411	-0.223	-0.223	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.003	-0.024	10.040	-0.086	-0.086	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.017	-0.010	12.782	0.057	0.057	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.027	0.020	15.516	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.942	17.810	-0.398	-0.398	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.016	-0.010	20.408	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.035	19.480	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.917	-0.967	20.838	0.123	0.123	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.937	-0.949	20.923	0.287	0.287	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.057	-0.017	12.990	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.045	-0.055	16.904	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.910	-0.942	12.573	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	-0.001	7.693	0.098	0.098	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.016	0.012	6.728	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.010	2.406	-2.396	-0.371	1.687	-1.369	-2.343	0.012
100	A	105	VAL	0	-0.022	0.025	2.469	-4.788	-2.941	1.946	-1.319	-2.474	-0.014
101	A	106	THR	0	0.041	0.013	2.788	-2.352	-0.864	7.360	-1.819	-7.030	0.004
102	A	107	HIS	0	0.067	0.028	4.283	1.011	1.530	0.006	-0.117	-0.408	0.000
103	A	108	LEU	0	-0.052	-0.040	2.564	-5.957	-2.315	5.564	-3.295	-5.910	-0.005
104	A	109	MET	0	-0.023	-0.006	2.264	-8.536	-8.642	6.420	-1.012	-5.302	0.018
105	A	110	GLY	0	0.014	-0.010	1.844	-11.917	-14.471	12.463	-3.998	-5.911	0.035
106	A	111	ALA	0	0.017	0.018	2.695	-13.521	-11.623	3.970	-0.202	-5.667	-0.014
107	A	112	ASP	-1	-0.782	-0.873	2.471	-14.130	-11.733	1.770	-0.454	-3.713	-0.022
108	A	113	LEU	0	0.086	0.028	3.857	1.128	1.363	0.009	-0.037	-0.207	0.000
109	A	114	ASN	0	-0.057	-0.026	6.677	1.474	1.474	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.156	-0.093	3.277	-3.471	-2.300	0.037	-0.401	-0.808	-0.003
111	A	116	ILE	0	0.019	0.024	6.711	0.722	0.722	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.000	-0.008	9.575	0.387	0.387	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.913	0.971	9.949	3.788	3.788	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.056	-0.017	12.295	0.113	0.113	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.010	-0.002	13.288	0.305	0.305	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.911	0.957	15.209	0.625	0.625	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.027	0.020	13.289	0.115	0.115	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.005	-0.002	17.440	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.767	-0.906	19.513	-0.188	-0.188	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.866	-0.931	20.828	0.091	0.091	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.032	0.021	15.804	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.021	-0.011	16.224	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.002	-0.008	17.178	0.059	0.059	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.044	14.963	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	-0.005	11.240	0.073	0.073	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.023	-0.029	13.732	-0.049	-0.049	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.042	-0.040	15.898	0.005	0.005	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.031	0.010	13.119	0.341	0.341	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.027	-0.002	11.589	0.010	0.010	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.018	13.895	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.859	0.937	15.753	-1.017	-1.017	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.031	0.012	13.474	0.041	0.041	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.059	-0.043	14.104	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.867	0.937	15.773	-0.293	-0.293	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.055	0.045	11.890	0.009	0.009	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.018	0.015	10.667	-0.060	-0.060	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.079	-0.055	14.219	0.029	0.029	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.056	-0.026	17.416	0.017	0.017	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.019	0.012	15.112	0.031	0.031	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.972	-0.991	17.211	-0.293	-0.293	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.037	0.003	12.015	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.037	-0.028	15.602	0.021	0.021	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.053	-0.023	8.898	0.216	0.216	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.872	0.892	13.255	0.796	0.796	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.858	-0.950	12.418	-2.559	-2.559	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.046	0.038	11.258	-0.346	-0.346	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.819	0.917	9.091	3.945	3.945	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.062	0.023	8.825	-0.243	-0.243	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.043	0.007	5.118	0.142	0.142	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.101	-0.032	4.282	-1.409	-1.208	0.000	-0.017	-0.184	0.000
151	A	156	LEU	0	-0.002	0.007	5.966	1.000	1.000	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.020	0.013	3.078	-2.687	-1.667	0.079	-0.236	-0.863	0.001
153	A	158	VAL	0	-0.017	-0.027	3.923	0.612	0.861	0.002	-0.018	-0.233	0.000
154	A	159	ASN	0	0.006	0.004	5.970	0.314	0.314	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.976	-1.005	7.500	3.103	3.103	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.916	-0.946	10.699	1.991	1.991	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.118	-0.057	11.150	-0.634	-0.634	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.844	-0.901	10.390	3.034	3.034	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.046	-0.033	8.357	0.705	0.705	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.896	0.946	5.495	-5.728	-5.570	-0.001	-0.006	-0.150	0.000
161	A	166	ILE	0	-0.011	-0.004	7.205	-0.564	-0.564	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.015	-0.009	2.507	-2.532	0.215	0.717	-0.606	-2.858	-0.001
163	A	168	ASP	-1	-0.835	-0.928	4.400	-7.244	-6.996	-0.001	-0.010	-0.237	0.000
164	A	169	PHE	0	0.037	0.023	5.992	0.310	0.310	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.055	0.017	8.742	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.100	-0.046	5.564	0.151	0.151	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.023	-0.002	10.245	0.214	0.214	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.790	0.888	4.538	4.478	4.615	-0.001	-0.009	-0.128	0.000
169	A	174	HIS	0	-0.020	-0.013	11.002	0.362	0.362	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.005	-0.010	14.401	0.164	0.164	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.823	-0.915	10.939	-3.315	-3.315	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.870	-0.948	12.311	-2.600	-2.600	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.893	-0.930	9.122	-5.113	-5.113	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.034	-0.025	11.232	0.571	0.571	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.043	-0.028	10.598	0.132	0.132	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.021	0.002	13.242	0.011	0.011	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.067	-0.048	3.973	0.717	0.994	-0.001	-0.014	-0.263	0.000
178	A	183	VAL	0	-0.007	0.015	7.343	-0.238	-0.238	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.029	0.013	9.831	0.243	0.243	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.062	-0.016	12.680	0.332	0.332	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.825	0.889	14.084	2.053	2.053	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.004	0.013	14.877	0.099	0.099	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.014	-0.042	13.270	0.052	0.052	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.895	0.973	16.780	1.586	1.586	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.033	0.023	19.053	0.071	0.071	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.019	0.015	22.175	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.782	-0.897	24.928	-0.666	-0.666	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.004	-0.003	20.140	0.017	0.017	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.070	-0.019	20.916	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.023	-0.021	25.168	0.025	0.025	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.062	-0.017	26.433	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.018	0.000	27.321	0.031	0.031	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.015	-0.017	25.725	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.046	-0.010	25.732	0.003	0.003	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.007	0.049	19.893	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.101	0.067	23.648	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.081	0.005	19.430	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.028	-0.022	20.091	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.045	-0.024	18.635	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.693	-0.835	16.062	-1.089	-1.089	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.004	0.008	17.796	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.001	0.004	19.963	0.045	0.045	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.016	-0.031	15.473	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.005	15.405	-0.104	-0.104	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.050	0.029	16.752	0.014	0.014	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.103	-0.048	17.361	0.019	0.019	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.015	0.013	12.109	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.012	0.019	15.203	0.010	0.010	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.014	0.001	17.380	0.045	0.045	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.858	-0.894	14.354	-2.005	-2.005	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.015	12.380	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.008	0.012	16.343	0.092	0.092	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.091	-0.056	19.918	0.030	0.030	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.041	-0.017	17.225	0.041	0.041	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.894	0.948	18.004	0.815	0.815	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.053	0.032	16.260	0.066	0.066	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.015	0.005	18.309	0.108	0.108	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.041	-0.035	20.060	0.113	0.113	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.038	0.020	19.739	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	-0.002	20.774	0.060	0.060	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.076	-0.055	21.215	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.834	-0.919	23.529	-0.937	-0.937	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.010	-0.015	23.033	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.032	-0.009	25.278	0.034	0.034	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.817	-0.909	25.712	-0.904	-0.904	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.030	0.020	20.606	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.014	-0.008	24.661	0.035	0.035	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.883	0.962	27.421	0.670	0.670	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.013	0.017	24.102	0.052	0.052	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.016	0.002	23.090	0.038	0.038	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.005	-0.018	26.618	0.050	0.050	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.943	0.997	26.069	0.732	0.732	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.053	-0.019	25.716	0.027	0.027	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.001	-0.014	27.468	0.045	0.045	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.017	0.027	30.448	0.037	0.037	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.013	-0.009	32.720	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.008	-0.015	33.612	0.019	0.019	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.054	0.042	35.660	0.016	0.016	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.017	38.581	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.948	-0.975	38.030	-0.256	-0.256	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.048	0.023	32.361	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.011	-0.003	36.531	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.895	0.943	38.506	0.236	0.236	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.794	0.884	34.058	0.330	0.330	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.024	0.016	34.350	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.027	0.021	35.354	0.012	0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.016	0.012	34.602	0.019	0.019	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.776	-0.900	36.569	-0.330	-0.330	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.041	-0.019	36.372	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.023	-0.001	33.890	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.856	0.913	35.409	0.337	0.337	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.031	0.018	38.114	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.001	0.038	31.595	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.025	0.001	33.501	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.065	-0.045	36.002	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.043	-0.043	39.002	0.024	0.024	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.082	-0.022	33.312	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.008	37.859	0.023	0.023	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.028	-0.003	37.636	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.013	-0.006	33.854	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.006	0.017	36.592	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.937	0.982	31.590	0.346	0.346	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.046	-0.019	31.578	0.012	0.012	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	-0.009	33.151	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.088	0.032	26.439	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.045	0.026	29.700	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.041	-0.028	31.939	0.007	0.007	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.040	-0.016	27.068	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.031	-0.020	23.236	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.012	-0.009	27.506	0.026	0.026	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.011	0.007	28.542	0.032	0.032	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.033	0.002	25.199	0.018	0.018	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.048	0.015	25.746	0.022	0.022	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.029	-0.001	27.378	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.019	0.014	27.106	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.040	0.021	23.389	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.037	-0.022	25.015	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.800	-0.855	27.276	-0.216	-0.216	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.005	21.975	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	-0.008	21.199	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.965	-0.992	24.666	-0.353	-0.353	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.826	0.903	27.049	0.206	0.206	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.015	0.005	19.965	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.054	-0.024	21.731	-0.045	-0.045	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.014	25.376	0.005	0.005	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	-0.002	27.857	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.813	-0.898	29.003	-0.386	-0.386	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.055	0.023	26.427	0.018	0.018	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.866	-0.929	28.069	-0.324	-0.324	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.825	0.906	30.577	0.284	0.284	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.746	0.877	24.087	0.602	0.602	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.029	0.008	24.344	0.022	0.022	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.043	0.002	24.057	-0.029	-0.029	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.080	0.023	19.879	0.010	0.010	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.007	21.835	0.045	0.045	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.002	-0.007	24.018	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.011	22.512	0.011	0.011	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.005	19.992	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.034	23.616	0.033	0.033	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.100	-0.059	25.571	0.010	0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.001	26.596	0.027	0.027	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.070	-0.047	20.701	0.010	0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.016	-0.011	19.547	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.011	0.006	24.143	0.060	0.060	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.094	-0.051	23.627	0.083	0.083	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.020	-0.020	20.449	0.068	0.068	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.096	-0.053	23.249	0.024	0.024	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.799	-0.907	24.175	0.481	0.481	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.085	-0.038	24.445	0.021	0.021	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.973	-0.979	25.307	0.374	0.374	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.900	-0.940	20.909	0.939	0.939	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.856	20.304	0.385	0.385	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.028	0.025	17.527	-0.116	-0.116	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.032	18.507	-0.048	-0.048	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.027	-0.018	15.390	0.081	0.081	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.907	-0.947	16.934	0.462	0.462	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.030	-0.039	17.369	-0.057	-0.057	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.015	12.863	0.043	0.043	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.851	-0.904	17.016	-0.070	-0.070	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.042	0.003	16.134	-0.107	-0.107	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.031	-0.021	18.173	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.012	-0.010	13.985	-0.010	-0.010	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.706	-0.834	15.444	-0.655	-0.655	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.092	-0.036	19.389	-0.031	-0.031	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.893	0.950	21.707	0.127	0.127	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.901	-0.944	22.480	-0.384	-0.384	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.012	-0.013	21.569	0.030	0.030	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.004	-0.005	23.810	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.019	-0.017	20.363	0.000	0.000	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.862	-0.945	20.651	-0.085	-0.085	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.883	-0.932	21.715	-0.074	-0.074	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.004	-0.005	17.548	0.025	0.025	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.890	0.967	16.975	0.066	0.066	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.029	-0.003	17.124	0.063	0.063	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.012	0.016	17.363	0.050	0.050	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.038	-0.037	11.758	0.029	0.029	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.007	-0.007	13.464	0.114	0.114	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.872	-0.936	15.254	0.324	0.324	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.919	-0.954	11.916	0.458	0.458	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.026	-0.015	10.418	0.137	0.137	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.038	-0.017	11.992	0.120	0.120	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.024	-0.012	15.049	0.059	0.059	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.043	-0.005	8.394	0.016	0.016	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.017	-0.009	12.325	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.088	-0.040	10.804	0.051	0.051	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.948	9.905	1.582	1.582	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:401:I45)