FMO DATABASE

FMODB ID: P79KP

Calculation Name: 3HV7-A-Xray12

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: 2017-08-22

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	-5753676.96903
FMO2-HF: Nuclear repulsion	5613451.218862
FMO2-HF: Total energy	-140225.750168
FMO2-MP2: Total energy	-140635.325331

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.
-126.216	-86.050	82.922	-35.207	-87.884	0.038

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.
-126.216	-86.05	82.922	-35.207	-87.884	-0.038

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 : -0.040 / q_NPA : -0.038

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	0.907	15.205	0.243	0.243	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.066	18.311	-0.013	-0.013	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.017	13.369	-0.003	-0.003	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.027	-0.008	14.289	0.030	0.030	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.989	0.989	16.088	0.263	0.263	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.017	0.011	15.264	0.017	0.017	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.929	-0.974	16.997	-0.344	-0.344	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.003	-0.010	11.966	0.022	0.022	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.006	-0.008	14.402	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.957	0.975	15.971	0.311	0.311	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.020	0.011	12.963	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.045	0.016	15.658	0.031	0.031	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.018	0.009	6.941	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.950	-0.976	12.975	-0.281	-0.281	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.004	9.788	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.007	-0.004	10.985	0.053	0.053	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.875	-0.958	13.576	-0.162	-0.162	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.788	0.883	11.165	0.257	0.257	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.041	-0.046	8.959	0.027	0.027	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.009	-0.021	12.140	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.010	-0.022	13.169	0.002	0.002	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.012	0.013	9.918	0.005	0.005	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.018	-0.007	10.576	0.024	0.024	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.022	-0.017	9.898	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.006	0.004	5.228	0.034	0.034	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.006	-0.002	7.561	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.052	-0.018	7.343	0.039	0.039	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.078	0.030	8.921	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.009	7.786	0.033	0.033	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.024	0.007	2.173	-2.471	-2.331	4.941	-1.534	-3.547	0.010
31	A	36	GLY	0	-0.026	-0.026	5.504	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.030	-0.006	7.714	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.037	0.018	2.603	-1.474	0.303	0.958	-0.682	-2.053	0.006
34	A	39	CYS	0	-0.032	-0.002	5.318	-0.259	-0.259	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.048	0.039	5.707	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	-0.008	7.770	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	-0.004	9.914	0.060	0.060	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.715	-0.823	10.039	-0.181	-0.181	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.048	-0.042	12.013	0.052	0.052	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.961	14.124	0.092	0.092	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.008	-0.025	12.313	0.031	0.031	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.002	0.015	15.188	0.037	0.037	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.013	0.016	11.852	0.024	0.024	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.964	0.976	10.349	-0.252	-0.252	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.003	-0.004	6.009	0.137	0.137	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.010	0.004	2.550	-0.984	-0.233	0.589	-0.407	-0.933	0.001
47	A	52	VAL	0	-0.007	-0.006	3.055	-2.952	-1.178	0.215	-0.820	-1.169	-0.008
48	A	53	LYS	1	0.910	0.962	2.696	2.344	7.779	3.295	-2.340	-6.390	0.025
49	A	54	LYS	1	0.850	0.924	4.481	-0.791	-0.517	0.008	-0.088	-0.194	0.001
50	A	55	LEU	0	-0.005	-0.006	5.255	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.004	0.006	8.274	0.327	0.327	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.910	0.952	9.745	0.648	0.648	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.065	0.059	9.470	0.041	0.041	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.057	0.019	10.206	0.060	0.060	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.009	0.014	12.546	0.054	0.054	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.012	-0.017	12.449	0.028	0.028	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.080	0.026	12.513	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.004	8.672	0.013	0.013	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.099	-0.068	7.819	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.066	0.047	7.604	0.025	0.025	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.847	0.934	7.974	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.907	0.960	2.985	0.148	0.809	0.085	-0.094	-0.652	0.001
63	A	68	THR	0	-0.012	-0.015	4.067	0.159	0.455	0.003	-0.061	-0.238	0.000
64	A	69	TYR	0	0.014	0.018	6.434	-0.288	-0.288	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.784	0.857	2.279	-1.712	-0.758	0.847	-0.282	-1.518	0.001
66	A	71	GLU	-1	-0.805	-0.885	1.868	-47.763	-48.618	21.625	-8.866	-11.905	-0.075
67	A	72	LEU	0	-0.009	-0.003	3.658	-1.226	-1.084	0.060	0.281	-0.483	0.002
68	A	73	ARG	1	0.885	0.950	7.016	0.191	0.191	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.007	0.012	2.352	-1.969	-0.014	1.020	-0.406	-2.569	0.001
70	A	75	LEU	0	0.007	-0.012	2.180	-3.434	-0.642	4.464	-1.292	-5.964	0.001
71	A	76	LYS	1	0.750	0.860	5.327	0.623	0.738	-0.001	-0.002	-0.113	0.000
72	A	77	HIS	0	-0.049	-0.020	6.468	0.061	0.061	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.096	-0.024	2.470	-0.914	-0.299	1.487	-0.355	-1.747	-0.001
74	A	79	LYS	1	0.929	0.963	5.896	-0.293	-0.293	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.051	7.464	0.049	0.049	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.873	-0.936	8.786	1.016	1.016	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.005	0.013	8.855	0.013	0.013	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.014	0.003	2.953	-0.540	0.266	0.288	-0.170	-0.925	0.000
79	A	84	ILE	0	-0.064	-0.010	2.110	-6.685	-2.421	4.549	-1.956	-6.857	0.017
80	A	85	GLY	0	0.065	0.028	4.267	-1.105	-0.825	0.000	-0.036	-0.244	0.000
81	A	86	LEU	0	-0.019	-0.011	3.045	-0.450	0.186	0.088	-0.145	-0.579	-0.001
82	A	87	LEU	0	-0.024	-0.028	5.756	0.105	0.105	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.852	-0.909	6.297	-0.453	-0.453	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.009	0.017	5.714	-0.551	-0.551	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	0.006	7.463	0.242	0.242	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.008	-0.040	9.830	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.008	-0.003	12.754	0.039	0.039	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.037	0.012	15.871	0.039	0.039	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.934	0.946	17.845	0.222	0.222	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.002	0.004	20.479	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.060	0.023	19.033	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.969	-0.990	20.653	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.896	-0.943	20.535	-0.267	-0.267	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.061	-0.016	12.495	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.002	-0.021	16.340	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.925	-0.951	12.914	-0.588	-0.588	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.031	0.017	7.370	0.046	0.046	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.008	0.012	6.861	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.018	2.151	-1.423	-1.243	4.599	-1.447	-3.332	0.007
100	A	105	VAL	0	0.005	-0.005	2.671	-2.121	-0.504	1.001	-0.773	-1.846	-0.011
101	A	106	THR	0	-0.002	-0.007	2.525	-0.714	-0.170	4.083	-0.906	-3.721	0.002
102	A	107	HIS	0	0.087	0.041	4.176	-0.675	-0.483	0.001	-0.011	-0.182	0.000
103	A	108	LEU	0	-0.082	-0.031	6.022	0.460	0.460	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.008	0.011	7.282	0.021	0.021	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.019	0.006	8.651	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.024	-0.013	9.973	-0.169	-0.169	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.796	-0.861	7.761	0.250	0.250	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.044	0.007	9.601	-0.122	-0.122	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.031	-0.010	11.544	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.084	-0.086	11.140	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.023	0.015	14.257	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.033	0.001	16.252	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.820	0.946	15.249	0.091	0.091	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.038	-0.017	18.488	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.111	-0.053	18.425	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.867	0.926	21.928	-0.167	-0.167	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.042	0.040	18.918	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.008	-0.009	23.347	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.775	-0.890	23.138	0.291	0.291	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.838	-0.921	22.807	0.349	0.349	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.046	0.030	20.593	0.022	0.022	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.015	18.541	0.053	0.053	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.061	-0.033	17.779	0.065	0.065	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.105	0.055	17.785	0.046	0.046	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.005	0.002	14.701	0.078	0.078	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.044	-0.038	13.201	0.105	0.105	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.071	-0.064	13.523	0.070	0.070	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.051	0.002	11.654	0.111	0.111	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.008	8.249	0.136	0.136	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.011	-0.015	8.943	0.075	0.075	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.837	0.922	11.037	-0.717	-0.717	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.036	0.009	7.260	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.030	-0.018	6.107	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.880	0.937	7.789	-0.567	-0.567	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.030	0.028	5.874	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.003	0.004	2.934	-1.196	-0.106	0.219	-0.215	-1.094	-0.002
137	A	142	HIS	0	-0.091	-0.074	6.074	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.075	-0.033	8.694	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.010	7.649	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.939	-0.972	9.686	0.593	0.593	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.063	-0.009	3.215	-0.398	0.129	0.062	-0.096	-0.493	0.000
142	A	147	ILE	0	-0.037	-0.033	6.153	-0.204	-0.204	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.022	-0.017	2.475	-1.913	-0.253	1.557	-0.673	-2.545	-0.001
144	A	149	ARG	1	0.910	0.941	4.232	-1.379	-1.232	0.000	-0.001	-0.146	0.000
145	A	150	ASP	-1	-0.857	-0.921	5.856	-1.954	-1.954	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.046	0.036	5.767	-0.123	-0.123	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.890	0.944	7.743	0.946	0.946	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.018	0.019	9.260	0.198	0.198	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.060	-0.039	8.300	0.173	0.173	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.046	-0.030	5.190	-0.652	-0.652	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.016	0.000	5.840	1.087	1.087	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.005	6.510	-0.435	-0.435	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.003	-0.004	8.489	0.094	0.094	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.049	-0.032	12.089	-0.119	-0.119	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.939	-0.988	13.714	0.397	0.397	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.902	-0.947	17.037	0.384	0.384	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.113	-0.052	16.975	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.895	14.145	0.762	0.762	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.045	-0.024	8.886	0.091	0.091	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.850	0.916	6.615	-1.919	-1.919	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	-0.010	2.280	-0.215	-0.334	1.721	-0.280	-1.321	-0.001
162	A	167	LEU	0	-0.020	-0.008	2.273	-4.032	-0.305	3.822	-2.354	-5.195	0.012
163	A	168	ASP	-1	-0.872	-0.960	1.835	-16.688	-16.577	15.171	-5.022	-10.260	0.022
164	A	169	PHE	0	-0.010	-0.006	2.402	-23.319	-16.766	6.136	-3.889	-8.800	-0.044
165	A	170	GLY	0	0.010	0.011	3.370	-3.560	-2.581	0.030	-0.280	-0.729	-0.003
166	A	171	LEU	0	-0.089	-0.044	4.297	1.069	1.215	-0.001	-0.005	-0.140	0.000
167	A	172	ALA	0	-0.011	0.011	7.367	0.201	0.201	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.859	0.916	9.710	0.710	0.710	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.018	0.021	12.948	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.088	-0.074	15.339	0.094	0.094	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.821	-0.901	17.995	-0.492	-0.492	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.824	-0.920	13.317	-1.053	-1.053	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.821	-0.879	15.039	-0.440	-0.440	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.069	-0.001	15.677	0.104	0.104	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.101	0.021	15.373	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.011	-0.003	13.953	0.044	0.044	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.032	-0.005	8.084	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.011	11.473	0.027	0.027	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.076	0.049	13.503	-0.138	-0.138	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.012	0.000	10.693	0.045	0.045	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.699	0.808	13.553	0.421	0.421	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.032	-0.033	16.238	0.049	0.049	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.017	-0.048	12.666	0.031	0.031	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.869	0.942	9.809	0.260	0.260	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.015	13.741	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.039	0.016	15.673	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.782	-0.888	16.316	0.232	0.232	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.028	-0.003	11.960	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.130	-0.031	16.193	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.020	-0.026	18.818	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.078	-0.023	17.724	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	0.006	18.283	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.036	-0.023	17.922	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.007	-0.006	15.990	0.028	0.028	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.049	0.038	10.845	0.032	0.032	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.051	-0.006	13.261	0.035	0.035	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.068	0.022	9.895	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.041	0.039	10.576	0.073	0.073	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.050	-0.025	9.914	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.702	-0.834	7.081	1.200	1.200	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.001	0.006	10.117	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.001	0.002	13.172	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.017	-0.026	10.879	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.011	0.005	10.558	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.051	0.018	12.930	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.086	-0.040	15.205	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.001	0.008	10.752	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.032	0.004	15.176	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.020	0.000	17.388	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.814	-0.884	17.672	0.106	0.106	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.004	0.010	15.626	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.009	0.000	19.866	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.037	-0.023	22.885	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.011	0.006	22.687	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.916	0.949	23.358	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.023	0.020	18.929	0.011	0.011	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.014	0.018	20.213	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.017	19.687	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.020	20.932	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	-0.009	22.116	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.047	-0.041	22.164	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.811	-0.915	21.380	-0.153	-0.153	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.051	-0.004	16.651	0.056	0.056	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.020	0.003	21.702	0.031	0.031	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.840	-0.907	25.077	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.014	0.016	19.207	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.042	0.015	21.570	0.028	0.028	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.935	0.989	23.997	0.035	0.035	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.069	-0.043	24.268	0.015	0.015	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.021	0.018	19.664	0.014	0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.013	-0.018	24.104	0.014	0.014	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.893	0.977	27.152	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.007	0.010	24.255	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.016	23.544	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	-0.001	26.957	0.003	0.003	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.017	-0.010	28.148	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.013	-0.007	27.010	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.038	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.002	-0.015	31.044	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.943	-0.974	28.594	0.141	0.141	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.037	0.021	24.384	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.022	-0.009	28.016	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.960	30.483	-0.100	-0.100	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.768	0.863	24.331	-0.179	-0.179	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.019	0.006	26.357	0.005	0.005	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.046	0.031	26.850	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.005	0.014	26.971	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.852	-0.946	28.842	0.025	0.025	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.035	-0.015	30.184	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.029	0.017	27.095	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.883	0.923	28.988	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.043	0.015	31.402	0.005	0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.021	-0.006	29.928	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.019	0.001	26.916	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.040	-0.032	31.294	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.034	-0.002	34.657	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.021	0.009	30.385	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.030	-0.001	34.738	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.059	-0.046	33.882	0.006	0.006	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.020	-0.003	31.562	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.002	0.001	33.068	0.005	0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.840	0.920	27.153	-0.162	-0.162	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.018	0.004	30.099	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.025	0.006	30.645	0.018	0.018	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.107	0.034	23.502	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.061	0.046	28.855	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.064	-0.041	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.053	-0.026	27.646	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.039	-0.016	23.793	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.026	0.008	28.463	0.008	0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.040	-0.019	31.206	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.022	0.006	26.283	0.007	0.007	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.028	0.015	26.078	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	0.000	27.241	0.007	0.007	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.017	0.002	25.501	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.027	22.943	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.037	-0.019	22.976	0.012	0.012	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.825	-0.904	25.121	0.229	0.229	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.009	0.023	18.297	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.006	19.435	0.011	0.011	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.916	-0.937	21.564	0.167	0.167	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.907	0.957	21.828	-0.247	-0.247	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.003	0.023	15.341	0.010	0.010	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.050	-0.015	18.355	0.003	0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.004	0.012	20.438	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.012	-0.008	20.603	0.017	0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.807	-0.900	21.350	0.194	0.194	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.031	0.013	17.210	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.818	-0.906	18.427	0.262	0.262	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.815	0.908	20.843	-0.199	-0.199	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.699	0.863	15.769	-0.309	-0.309	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.022	0.007	17.466	0.002	0.002	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.037	0.005	15.162	0.037	0.037	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.081	0.027	11.694	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.012	0.006	13.803	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.017	16.157	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.013	16.012	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	0.001	13.825	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	0.034	17.657	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.069	20.561	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.001	22.419	0.008	0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.084	-0.067	19.996	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.001	-0.001	17.379	0.012	0.012	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.013	0.004	21.432	0.013	0.013	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.049	-0.028	24.203	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.068	-0.045	19.148	0.015	0.015	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.098	-0.042	19.348	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.815	-0.915	19.926	0.323	0.323	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.066	-0.025	19.881	0.028	0.028	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.980	20.012	0.302	0.302	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.869	-0.938	17.374	0.514	0.514	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.807	-0.841	15.067	0.558	0.558	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.029	0.016	12.678	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.038	-0.030	11.836	0.062	0.062	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.016	8.442	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.944	10.527	0.321	0.321	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.017	-0.024	11.087	0.066	0.066	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.019	0.003	7.422	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.841	-0.912	10.678	0.246	0.246	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.021	-0.027	8.217	0.079	0.079	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.021	-0.016	11.103	-0.028	-0.028	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.005	-0.010	6.247	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.701	-0.826	6.709	0.476	0.476	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.109	-0.039	10.786	-0.054	-0.054	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.931	0.979	13.575	-0.102	-0.102	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.924	-0.957	13.975	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.022	-0.015	14.404	0.005	0.005	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.008	16.416	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.001	0.002	14.680	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.906	-0.966	15.537	-0.271	-0.271	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.861	-0.929	17.143	-0.120	-0.120	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.012	-0.004	11.293	0.002	0.002	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.890	0.962	12.878	0.298	0.298	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.013	-0.006	14.634	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.018	0.021	13.351	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.025	10.722	-0.048	-0.048	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.015	-0.027	12.518	-0.043	-0.043	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.860	-0.934	15.285	-0.221	-0.221	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.916	-0.945	11.413	-0.227	-0.227	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.021	-0.011	10.269	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.020	-0.004	12.117	0.030	0.030	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.028	15.450	0.022	0.022	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.032	0.000	8.956	0.002	0.002	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.012	12.810	0.016	0.016	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.081	-0.045	11.691	0.018	0.018	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.925	-0.945	10.707	0.160	0.160	0.000	0.000	0.000	0.000

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