FMO DATABASE

FMODB ID: P24RP

Calculation Name: 3HV7-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-naphthalen-1-ylurea

ligand 3-letter code: 1AU

PDB ID: 3HV7

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

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. 1.20160629

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	-5735826.606202
FMO2-HF: Nuclear repulsion	5595601.921844
FMO2-HF: Total energy	-140224.684357
FMO2-MP2: Total energy	-140634.732551

3D Structure

Snapshot

Ligand structure

1AU

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.
-117.067	-76.557	77.352	-33.526	-84.337	0.044

Interactive mode: IFIE and PIEDA for fragment #347(A:361:1AU)

Summations of interaction energy for fragment #347(A:361:1AU)

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.
-117.067	-76.557	77.352	-33.526	-84.337	-0.044

Interaction energy analysis for fragmet #347(A:361:1AU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.034

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	0.859	0.906	15.173	0.328	0.328	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.065	18.297	-0.015	-0.015	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.015	13.364	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.012	14.301	0.038	0.038	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.994	0.989	16.077	0.428	0.428	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.027	0.010	15.247	0.028	0.028	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.945	-0.976	16.986	-0.579	-0.579	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.014	-0.014	11.937	0.038	0.038	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.007	-0.001	14.394	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.958	0.975	15.966	0.498	0.498	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.004	0.026	12.950	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.035	0.010	15.650	0.054	0.054	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.024	0.022	6.923	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.953	-0.977	12.958	-0.432	-0.432	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.002	0.003	9.765	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.006	-0.002	10.975	0.069	0.069	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.861	-0.948	13.558	-0.260	-0.260	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.774	0.898	11.143	0.339	0.339	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.030	-0.038	8.927	0.027	0.027	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.008	-0.049	12.118	0.002	0.002	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.017	-0.021	13.146	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.004	0.007	9.893	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.013	-0.005	10.517	0.053	0.053	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.019	-0.013	9.879	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.010	0.001	5.180	0.061	0.061	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.006	0.008	7.532	0.022	0.022	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.053	0.022	7.335	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.001	0.022	8.748	0.016	0.016	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.001	-0.014	6.894	-0.376	-0.376	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.089	-0.047	8.929	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.058	0.038	10.637	0.223	0.223	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.035	-0.043	8.177	0.097	0.097	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.012	0.030	2.526	-1.210	0.356	0.668	-0.572	-1.662	0.003
34	A	39	CYS	0	-0.022	-0.001	5.313	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.057	0.044	5.686	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.007	-0.009	7.748	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.008	9.891	0.065	0.065	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.709	-0.814	10.004	-0.270	-0.270	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.052	-0.044	11.989	0.068	0.068	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.955	14.096	0.136	0.136	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.026	12.283	0.037	0.037	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	0.016	15.165	0.043	0.043	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.018	0.016	11.822	0.024	0.024	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.961	0.974	10.317	-0.129	-0.129	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.002	-0.003	5.976	0.152	0.152	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.014	0.006	2.543	-1.065	-0.303	0.639	-0.436	-0.965	0.001
47	A	52	VAL	0	-0.009	-0.006	3.032	-2.977	-1.153	0.238	-0.858	-1.204	-0.008
48	A	53	LYS	1	0.916	0.958	2.694	4.923	10.530	3.321	-2.455	-6.472	0.026
49	A	54	LYS	1	0.839	0.902	4.481	-0.265	0.009	0.008	-0.087	-0.195	0.001
50	A	55	LEU	0	-0.011	-0.009	5.260	-0.235	-0.235	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.030	0.007	7.837	0.649	0.649	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.872	0.936	9.032	0.970	0.970	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.070	0.059	9.330	0.019	0.019	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.052	0.016	10.194	0.064	0.064	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.009	0.016	12.459	0.151	0.151	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.022	-0.013	12.431	0.068	0.068	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.080	0.026	12.495	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.002	-0.001	8.626	0.006	0.006	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.104	-0.071	7.782	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.076	0.061	7.588	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.831	0.921	7.950	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.914	0.958	2.964	1.588	2.283	0.099	-0.111	-0.684	0.001
63	A	68	THR	0	-0.003	-0.013	4.057	-0.086	0.213	0.003	-0.062	-0.240	0.000
64	A	69	TYR	0	0.015	0.020	6.425	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.780	0.851	2.271	-2.336	-1.395	0.905	-0.301	-1.545	0.001
66	A	71	GLU	-1	-0.806	-0.885	1.901	-45.801	-45.877	19.554	-7.917	-11.561	-0.065
67	A	72	LEU	0	-0.011	-0.005	3.654	-1.146	-1.006	0.060	0.292	-0.492	0.002
68	A	73	ARG	1	0.899	0.948	6.953	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.014	0.011	2.341	-1.991	-0.040	1.081	-0.428	-2.603	0.001
70	A	75	LEU	0	0.006	-0.012	2.129	-3.437	-0.811	4.693	-1.335	-5.983	0.000
71	A	76	LYS	1	0.738	0.843	5.326	0.395	0.512	-0.001	-0.002	-0.114	0.000
72	A	77	HIS	0	-0.055	-0.024	6.466	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.098	-0.024	2.457	-0.881	-0.288	1.521	-0.363	-1.751	-0.001
74	A	79	LYS	1	0.939	0.965	5.897	-0.520	-0.520	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.050	7.454	0.058	0.058	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.876	-0.934	8.784	1.110	1.110	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.007	0.015	8.853	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	0.004	2.930	-0.516	0.294	0.298	-0.172	-0.936	0.000
79	A	84	ILE	0	-0.056	-0.010	2.093	-6.657	-2.456	4.682	-1.981	-6.903	0.016
80	A	85	GLY	0	0.056	0.029	4.267	-0.978	-0.696	0.000	-0.037	-0.245	0.000
81	A	86	LEU	0	-0.013	-0.009	3.003	-0.516	0.128	0.102	-0.150	-0.597	-0.001
82	A	87	LEU	0	-0.032	-0.035	5.716	0.114	0.114	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.854	-0.916	6.276	-0.539	-0.539	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.017	0.023	5.702	-0.537	-0.537	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.003	0.005	7.451	0.237	0.237	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.014	-0.041	9.830	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.004	0.000	12.755	0.061	0.061	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.011	15.867	0.047	0.047	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.929	0.942	17.843	0.337	0.337	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.007	0.001	20.463	0.036	0.036	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.061	0.023	19.002	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.963	-0.987	20.650	-0.308	-0.308	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.893	-0.937	20.533	-0.398	-0.398	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.067	-0.018	12.486	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.007	-0.018	16.325	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.924	-0.950	12.937	-1.015	-1.015	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.023	0.016	7.360	0.105	0.105	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.012	6.858	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.008	0.016	2.115	-1.300	-1.232	4.859	-1.506	-3.420	0.007
100	A	105	VAL	0	0.005	-0.006	2.666	-2.128	-0.548	1.050	-0.763	-1.867	-0.010
101	A	106	THR	0	-0.001	-0.006	2.560	-0.659	0.062	3.807	-0.855	-3.672	0.002
102	A	107	HIS	0	0.086	0.040	4.159	-0.717	-0.524	0.001	-0.010	-0.184	0.000
103	A	108	LEU	0	-0.076	-0.029	5.983	0.425	0.425	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.012	0.011	7.216	0.063	0.063	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.005	-0.001	8.632	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.011	-0.004	9.945	-0.184	-0.184	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.762	-0.833	7.733	0.122	0.122	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.053	0.006	9.579	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.055	-0.035	11.510	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.087	-0.065	11.568	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.029	0.048	14.201	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.034	0.001	16.778	0.028	0.028	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.761	0.843	17.609	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.041	-0.030	19.435	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.051	-0.036	20.239	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.933	0.999	22.105	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.019	0.018	18.805	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.001	-0.006	23.410	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.768	-0.879	23.137	0.349	0.349	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.854	-0.927	22.806	0.391	0.391	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.084	0.051	20.606	0.038	0.038	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.031	-0.018	18.543	0.062	0.062	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.066	-0.036	17.778	0.079	0.079	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.107	0.056	17.784	0.061	0.061	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	0.003	14.712	0.089	0.089	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.048	-0.042	13.201	0.124	0.124	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.067	-0.056	13.523	0.092	0.092	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.052	-0.001	11.650	0.124	0.124	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.044	-0.007	8.241	0.161	0.161	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.016	8.942	0.119	0.119	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.832	0.919	11.037	-0.807	-0.807	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.036	0.010	7.280	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.030	-0.018	6.087	0.058	0.058	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.856	0.904	7.789	-0.707	-0.707	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.036	0.033	5.865	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.004	0.003	2.944	-1.166	-0.073	0.221	-0.218	-1.097	-0.002
137	A	142	HIS	0	-0.095	-0.079	6.074	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.081	-0.033	8.694	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.012	7.641	-0.100	-0.100	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.941	-0.973	9.685	0.966	0.966	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.064	-0.009	3.194	-0.338	0.194	0.064	-0.098	-0.499	0.000
142	A	147	ILE	0	-0.037	-0.031	6.154	-0.270	-0.270	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.009	-0.011	2.524	-1.697	-0.061	1.587	-0.677	-2.546	0.000
144	A	149	ARG	1	0.908	0.939	4.232	-2.117	-1.967	0.000	-0.001	-0.149	0.000
145	A	150	ASP	-1	-0.857	-0.923	5.892	-1.228	-1.228	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.045	0.040	5.783	-0.199	-0.199	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.902	0.943	7.744	0.512	0.512	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.034	0.028	9.260	0.214	0.214	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.005	-0.001	8.289	0.205	0.205	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.052	-0.038	5.183	-0.902	-0.902	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.027	-0.006	5.840	1.144	1.144	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.015	0.010	6.482	-0.497	-0.497	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.003	-0.001	8.472	0.148	0.148	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.060	-0.038	12.071	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.909	-0.972	13.699	0.334	0.334	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.911	-0.955	17.095	0.384	0.384	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.118	-0.051	16.935	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.840	-0.901	14.140	0.772	0.772	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.017	8.884	0.065	0.065	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.841	0.908	6.610	-1.945	-1.945	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.011	-0.015	2.281	-0.227	-0.344	1.731	-0.280	-1.334	-0.001
162	A	167	LEU	0	-0.018	-0.006	2.255	-3.952	-0.313	3.938	-2.373	-5.204	0.012
163	A	168	ASP	-1	-0.869	-0.961	1.825	-14.015	-14.154	15.686	-5.274	-10.273	0.023
164	A	169	PHE	0	-0.002	-0.006	2.382	-23.849	-17.282	6.495	-4.065	-8.997	-0.048
165	A	170	GLY	0	-0.010	0.012	3.147	-4.277	-3.057	0.042	-0.425	-0.838	-0.004
166	A	171	LEU	0	-0.024	-0.006	4.015	0.117	0.228	0.000	-0.006	-0.105	0.000
167	A	172	ALA	0	-0.013	-0.016	7.359	0.016	0.016	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.739	0.803	9.640	0.886	0.886	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.044	-0.029	10.887	0.053	0.053	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.005	-0.009	13.162	0.175	0.175	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.822	-0.849	15.728	-0.737	-0.737	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.823	-0.912	17.670	-0.501	-0.501	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.802	-0.858	12.737	-1.001	-1.001	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.099	-0.045	14.793	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.043	-0.036	17.315	0.093	0.093	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.051	0.062	16.292	0.050	0.050	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.100	-0.079	8.528	0.014	0.014	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.023	-0.024	12.675	0.012	0.012	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.007	-0.001	14.147	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.035	0.010	10.690	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.768	0.852	13.544	0.329	0.329	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.023	-0.030	16.238	0.044	0.044	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.001	-0.036	12.646	0.012	0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.856	0.935	9.782	-0.308	-0.308	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.036	0.014	13.736	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.036	0.016	15.673	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.780	-0.884	16.286	0.472	0.472	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.039	0.002	11.929	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.125	-0.034	16.193	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.030	-0.028	18.818	-0.050	-0.050	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.089	-0.028	17.927	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.005	0.007	18.282	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.029	-0.020	17.921	0.032	0.032	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.017	-0.010	15.989	0.002	0.002	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.051	0.039	10.839	0.051	0.051	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.041	-0.025	13.249	0.060	0.060	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.070	0.023	9.895	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.052	0.063	10.575	0.099	0.099	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.057	-0.029	9.906	-0.074	-0.074	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.697	-0.828	7.079	1.848	1.848	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.004	0.010	10.115	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.005	-0.001	13.169	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.015	-0.025	10.858	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.007	10.493	-0.056	-0.056	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.020	12.928	-0.062	-0.062	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.088	-0.043	15.205	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.001	0.010	10.730	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.038	0.009	15.177	-0.060	-0.060	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.013	0.003	17.386	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.755	-0.812	17.672	0.159	0.159	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.006	0.005	15.617	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.016	0.014	19.866	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.062	-0.037	22.827	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.031	-0.012	22.691	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.909	0.946	23.339	-0.128	-0.128	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.014	0.018	18.910	0.031	0.031	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.037	0.034	20.201	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.014	-0.013	19.679	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.007	0.011	20.933	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	-0.005	22.156	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.044	-0.048	22.230	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.836	-0.925	21.736	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.069	0.005	17.193	0.022	0.022	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	0.004	22.198	0.039	0.039	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.830	-0.899	25.324	0.030	0.030	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.009	0.016	19.249	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.045	0.015	21.569	0.027	0.027	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.939	0.993	23.997	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.069	-0.045	24.257	0.009	0.009	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.019	0.019	19.638	0.012	0.012	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.004	-0.016	24.104	0.011	0.011	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.890	0.977	27.153	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.007	0.007	24.235	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.011	-0.015	23.526	0.004	0.004	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	-0.003	26.958	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.022	-0.010	28.148	0.009	0.009	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	-0.007	26.999	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.038	0.030	29.104	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.005	-0.016	31.042	0.006	0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.942	-0.972	28.579	0.239	0.239	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.043	0.024	24.372	0.004	0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	-0.009	28.014	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.959	30.483	-0.179	-0.179	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.760	0.846	24.301	-0.313	-0.313	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.014	0.011	26.352	0.014	0.014	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.053	0.051	26.827	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.001	0.014	26.961	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.849	-0.946	28.841	0.089	0.089	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.035	-0.015	30.421	0.001	0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.029	0.016	27.080	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.865	0.898	28.987	-0.137	-0.137	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.045	0.014	31.402	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.023	-0.007	29.914	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.013	-0.002	26.904	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.056	-0.037	31.294	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.039	-0.006	34.657	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.007	30.371	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.044	-0.016	34.738	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.041	0.011	33.931	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.037	-0.010	31.559	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.000	33.069	0.008	0.008	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.828	0.903	27.099	-0.251	-0.251	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.013	0.006	30.091	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.019	0.005	30.644	0.024	0.024	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.112	0.035	23.495	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.065	0.052	28.853	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.055	-0.036	31.038	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.054	-0.023	27.649	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.047	-0.024	23.794	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.028	0.007	28.462	0.007	0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.055	-0.027	31.205	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.009	26.274	0.004	0.004	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.025	0.013	26.070	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.029	0.001	27.240	0.011	0.011	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.017	0.001	25.488	0.005	0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.031	22.960	0.021	0.021	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.019	22.975	0.020	0.020	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.827	-0.898	25.120	0.321	0.321	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.016	0.030	18.294	0.012	0.012	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.025	-0.007	19.415	0.021	0.021	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.904	-0.926	21.563	0.256	0.256	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.904	0.955	21.807	-0.342	-0.342	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.007	0.025	15.308	0.019	0.019	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.056	-0.015	18.340	0.017	0.017	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.000	0.011	20.450	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.016	-0.007	20.601	0.033	0.033	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.801	-0.893	21.347	0.345	0.345	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.035	0.016	17.201	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.802	-0.890	18.426	0.435	0.435	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.905	20.841	-0.332	-0.332	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.693	0.851	15.706	-0.535	-0.535	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.019	0.008	17.472	0.004	0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.038	0.007	15.176	0.054	0.054	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.080	0.026	11.679	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	0.006	13.802	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.013	16.157	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.011	15.996	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	0.001	13.818	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	0.033	17.657	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.120	-0.080	20.555	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	0.002	22.418	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.089	-0.073	19.986	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.007	0.002	17.346	0.012	0.012	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.011	0.000	21.431	0.013	0.013	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.049	-0.027	24.145	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.067	-0.048	19.133	0.013	0.013	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.103	-0.039	19.341	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.916	19.918	0.391	0.391	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.064	-0.022	19.882	0.036	0.036	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.980	20.013	0.391	0.391	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.870	-0.938	17.376	0.608	0.608	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.805	-0.845	15.064	0.688	0.688	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.037	0.037	12.674	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.038	-0.029	11.833	0.081	0.081	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.009	-0.019	8.439	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.912	-0.946	10.528	0.494	0.494	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.015	-0.021	11.087	0.109	0.109	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.017	0.013	6.738	-0.136	-0.136	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.840	-0.908	10.680	0.481	0.481	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.025	-0.030	8.216	0.179	0.179	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.025	-0.021	11.086	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.010	-0.008	6.223	-0.110	-0.110	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.699	-0.818	6.691	1.020	1.020	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.109	-0.035	10.767	-0.089	-0.089	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.935	0.982	13.560	-0.263	-0.263	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.919	-0.954	13.956	0.033	0.033	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.021	-0.016	14.420	0.007	0.007	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.010	16.399	-0.041	-0.041	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.002	14.659	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.902	-0.961	15.521	-0.423	-0.423	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.862	-0.928	17.121	-0.136	-0.136	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.012	-0.006	11.294	0.013	0.013	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.889	0.959	12.863	0.483	0.483	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.001	-0.005	14.621	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.029	0.023	13.317	0.010	0.010	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.027	10.699	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.019	-0.029	12.505	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.931	15.272	-0.229	-0.229	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.908	-0.933	11.400	-0.084	-0.084	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.018	-0.010	10.252	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.020	-0.002	12.103	0.038	0.038	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.027	15.387	0.030	0.030	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.029	0.001	8.928	0.021	0.021	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.013	12.790	0.000	0.000	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.081	-0.045	11.672	0.028	0.028	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.923	-0.944	10.676	0.186	0.186	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:361:1AU)