FMO DATABASE

FMODB ID: P51ZP

Calculation Name: 3L8X-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n,4-dimethyl-3-[(1-phenyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

ligand 3-letter code: N4D

PDB ID: 3L8X

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	-5771931.236937
FMO2-HF: Nuclear repulsion	5631806.995875
FMO2-HF: Total energy	-140124.241062
FMO2-MP2: Total energy	-140533.555703

3D Structure

Snapshot

Ligand structure

N4D

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.
-89.030	-55.657	71.588	-27.949	-77.017	0.033

Interactive mode: IFIE and PIEDA for fragment #347(A:361:N4D)

Summations of interaction energy for fragment #347(A:361:N4D)

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.
-89.03	-55.657	71.588	-27.949	-77.017	-0.033

Interaction energy analysis for fragmet #347(A:361:N4D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.005

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	0.912	16.263	0.734	0.734	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.087	0.055	18.946	-0.023	-0.023	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.009	0.015	13.210	-0.053	-0.053	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.054	-0.053	14.534	0.124	0.124	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.921	0.964	15.859	0.324	0.324	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.040	0.017	14.674	0.129	0.129	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.871	-0.928	16.183	0.042	0.042	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.035	0.021	12.145	0.041	0.041	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.009	-0.013	12.815	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.883	0.937	15.750	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.065	-0.032	13.234	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.018	0.011	15.175	0.022	0.022	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.019	0.000	6.439	-0.152	-0.152	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.968	13.018	-0.483	-0.483	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.040	0.026	9.624	-0.143	-0.143	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.002	-0.008	11.588	0.152	0.152	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.893	-0.965	14.226	-0.447	-0.447	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.820	0.909	12.355	1.328	1.328	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.040	-0.030	9.684	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.013	0.015	12.881	0.133	0.133	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.026	-0.017	13.182	0.008	0.008	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.024	0.019	10.167	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.006	0.008	9.045	0.082	0.082	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.012	-0.021	8.647	0.247	0.247	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.014	-0.011	4.321	-0.976	-0.371	0.001	-0.057	-0.549	0.000
26	A	31	GLY	0	-0.022	0.004	4.386	2.498	2.720	0.000	-0.016	-0.206	0.000
27	A	32	SER	0	0.069	0.035	3.500	-1.560	-0.959	0.006	-0.098	-0.509	0.000
28	A	33	GLY	0	0.013	-0.008	5.096	-0.545	-0.499	-0.001	0.000	-0.045	0.000
29	A	34	ALA	0	-0.090	-0.039	6.800	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.012	0.018	3.809	-0.652	-0.265	0.001	-0.038	-0.351	0.000
31	A	36	GLY	0	-0.016	-0.004	6.365	-0.247	-0.247	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.026	-0.014	5.715	0.860	0.860	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.055	0.020	2.574	-4.064	-1.367	1.795	-1.066	-3.427	0.010
34	A	39	CYS	0	-0.056	-0.019	5.109	0.260	0.260	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.026	0.030	5.492	-0.544	-0.544	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	-0.006	6.737	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.027	-0.008	9.313	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.753	-0.876	10.910	-1.182	-1.182	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.044	-0.024	12.746	0.110	0.110	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.915	0.972	14.433	0.952	0.952	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.037	-0.040	12.842	0.056	0.056	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.062	0.033	15.326	0.080	0.080	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.016	-0.002	11.158	0.087	0.087	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.943	0.964	7.154	0.036	0.036	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.001	-0.001	6.375	0.115	0.115	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.005	0.008	3.088	-0.246	1.623	0.436	-0.620	-1.686	0.003
47	A	52	VAL	0	-0.004	-0.007	3.199	-4.454	-3.106	0.140	-0.537	-0.952	-0.004
48	A	53	LYS	1	0.896	0.963	2.259	-3.907	-1.024	8.190	-3.275	-7.798	0.033
49	A	54	LYS	1	0.876	0.954	3.651	-0.650	-0.481	0.015	0.084	-0.267	0.001
50	A	55	LEU	0	0.005	0.003	5.065	0.749	0.749	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.014	-0.013	7.978	0.243	0.243	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.890	0.926	11.212	0.090	0.090	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.092	0.062	10.467	0.078	0.078	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.019	12.248	0.025	0.025	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.013	0.023	15.723	0.147	0.147	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.020	0.005	15.577	0.067	0.067	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.082	0.043	15.940	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.025	0.018	12.512	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.117	-0.057	11.504	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.036	0.030	10.838	-0.261	-0.261	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.912	0.974	11.583	0.360	0.360	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.894	0.952	6.689	0.091	0.091	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.033	-0.037	6.843	-0.702	-0.702	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.007	0.016	7.761	-0.549	-0.549	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.841	0.920	6.351	0.887	0.887	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.821	-0.920	2.267	-19.894	-15.855	4.480	-3.335	-5.184	-0.047
67	A	72	LEU	0	-0.017	-0.003	4.295	-0.639	-0.518	-0.001	-0.006	-0.115	0.000
68	A	73	ARG	1	0.867	0.933	7.168	1.547	1.547	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.026	-0.014	4.009	0.129	0.352	0.002	-0.027	-0.198	0.000
70	A	75	LEU	0	0.019	-0.002	2.038	-0.809	-0.716	5.126	-1.167	-4.053	0.003
71	A	76	LYS	1	0.821	0.930	5.468	1.884	1.884	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.066	-0.044	8.004	0.152	0.152	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.037	-0.014	6.181	0.236	0.236	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.937	0.963	8.490	0.747	0.747	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.085	0.038	11.033	0.127	0.127	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.845	-0.939	11.183	0.457	0.457	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.074	0.031	10.824	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.050	-0.009	6.795	0.644	0.644	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.081	-0.016	2.596	-3.576	-0.927	0.743	-0.747	-2.645	0.004
80	A	85	GLY	0	0.073	0.040	6.055	0.397	0.397	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.064	-0.034	5.256	-1.283	-1.283	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.033	-0.012	6.645	0.514	0.514	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.925	7.169	-1.313	-1.313	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.010	0.022	6.747	-0.805	-0.805	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.017	0.006	8.033	0.445	0.445	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.012	-0.036	10.287	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.024	-0.015	12.765	0.056	0.056	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.027	0.010	15.691	0.077	0.077	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.957	0.983	17.876	0.468	0.468	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.008	-0.009	20.482	0.030	0.030	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.069	0.044	19.474	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.917	-0.976	20.393	-0.497	-0.497	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.985	-0.991	20.754	-0.506	-0.506	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.082	-0.031	12.404	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.030	-0.028	16.162	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.941	-0.963	12.339	-0.716	-0.716	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	0.013	7.351	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.007	6.502	0.186	0.186	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.034	0.023	2.356	-1.450	-0.079	0.913	-0.423	-1.860	-0.002
100	A	105	VAL	0	-0.015	-0.007	2.951	-2.637	-0.986	0.235	-0.840	-1.046	-0.009
101	A	106	THR	0	0.069	0.027	2.352	-13.584	-8.381	3.858	-2.801	-6.260	-0.029
102	A	107	HIS	0	0.064	0.028	3.957	0.276	0.679	-0.001	-0.010	-0.392	0.000
103	A	108	LEU	0	-0.063	-0.022	2.090	-6.626	-4.258	3.569	-1.759	-4.179	-0.002
104	A	109	MET	0	0.031	0.026	1.903	-5.438	-3.494	6.817	-2.235	-6.526	0.018
105	A	110	GLY	0	-0.021	-0.018	2.422	-6.055	-5.766	4.442	-1.138	-3.593	-0.018
106	A	111	ALA	0	-0.058	-0.036	2.514	-5.143	-3.041	1.248	-1.271	-2.079	-0.008
107	A	112	ASP	-1	-0.806	-0.903	2.826	0.941	2.258	0.321	-0.045	-1.592	-0.004
108	A	113	LEU	0	0.036	-0.015	3.817	-0.469	-0.323	0.006	-0.011	-0.141	0.000
109	A	114	ASN	0	-0.023	-0.003	6.544	0.033	0.033	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.028	-0.046	4.103	0.187	0.337	-0.001	-0.008	-0.142	0.000
111	A	116	ILE	0	0.042	0.045	7.456	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.046	0.027	9.626	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.806	0.911	8.262	-0.719	-0.719	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.055	-0.010	10.371	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.000	-0.011	13.318	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.851	0.942	15.200	-0.381	-0.381	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.002	0.006	13.389	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.037	-0.025	17.579	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.750	-0.889	19.715	0.445	0.445	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.824	-0.901	21.339	0.433	0.433	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.015	0.016	13.333	0.048	0.048	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.004	-0.016	16.676	0.081	0.081	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.034	-0.018	17.891	0.067	0.067	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.090	0.040	16.067	0.041	0.041	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.031	0.002	11.741	0.114	0.114	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.012	-0.032	14.676	0.145	0.145	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.035	16.967	0.075	0.075	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.040	-0.004	13.974	0.049	0.049	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.064	-0.025	12.206	0.099	0.099	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.019	-0.021	13.330	0.087	0.087	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.838	0.909	15.570	-0.593	-0.593	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.009	0.001	11.417	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.027	-0.022	10.887	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.934	0.979	12.615	-0.460	-0.460	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.034	0.053	9.979	-0.151	-0.151	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.011	0.005	7.562	-0.142	-0.142	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.075	-0.036	10.570	-0.223	-0.223	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.047	-0.026	13.837	-0.107	-0.107	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.011	0.003	11.134	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.962	-0.989	12.410	-0.123	-0.123	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.033	0.004	7.427	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.051	-0.024	10.459	0.156	0.156	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.026	-0.018	6.137	-1.148	-1.148	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.829	0.902	8.046	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.818	-0.881	8.861	1.393	1.393	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.031	0.043	9.456	0.359	0.359	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.838	0.897	9.463	-2.341	-2.341	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.012	0.006	9.027	0.411	0.411	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.018	0.010	5.686	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.071	-0.044	5.013	0.069	0.230	-0.001	-0.012	-0.149	0.000
151	A	156	LEU	0	0.024	0.033	6.114	0.757	0.757	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.006	-0.004	3.356	-1.369	-0.471	0.060	-0.190	-0.767	0.001
153	A	158	VAL	0	0.050	0.026	5.303	-0.453	-0.356	-0.001	-0.008	-0.088	0.000
154	A	159	ASN	0	0.025	0.012	6.133	0.431	0.431	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.921	-0.982	8.049	0.432	0.432	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.952	-0.978	10.667	0.447	0.447	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.077	-0.018	11.688	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.830	-0.887	9.561	1.115	1.115	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.041	-0.038	9.617	0.371	0.371	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.825	0.923	6.077	-1.010	-1.010	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.049	-0.027	6.500	0.532	0.532	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.017	-0.001	2.316	-4.449	-0.415	6.004	-2.010	-8.028	0.004
163	A	168	ASP	-1	-0.915	-0.981	1.756	4.022	-2.157	19.475	-6.576	-6.721	0.021
164	A	169	PHE	0	0.030	0.013	2.855	-3.943	-5.994	0.515	3.614	-2.078	-0.003
165	A	170	GLY	0	0.021	-0.002	2.922	-3.898	-2.680	0.326	-0.641	-0.903	-0.007
166	A	171	LEU	0	-0.044	-0.021	2.282	-1.104	-0.817	2.871	-0.677	-2.480	0.002
167	A	172	ALA	0	-0.018	0.003	5.130	0.014	0.026	-0.001	-0.003	-0.008	0.000
168	A	173	ARG	1	0.855	0.906	8.497	-0.203	-0.203	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.022	0.006	11.450	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.007	0.006	13.926	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.879	-0.936	9.714	-0.634	-0.634	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.888	-0.918	11.010	0.667	0.667	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.761	-0.885	12.519	0.196	0.196	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.068	-0.033	16.372	0.111	0.111	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.021	0.012	17.899	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.009	-0.010	20.585	0.002	0.002	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.005	-0.001	20.027	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.044	0.034	19.260	0.011	0.011	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.021	-0.016	17.002	0.019	0.019	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.021	-0.019	13.196	0.041	0.041	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.817	0.912	15.657	-0.482	-0.482	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.033	-0.011	15.036	0.006	0.006	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.031	0.021	13.984	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.797	0.868	12.289	-0.708	-0.708	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.029	0.026	17.312	-0.056	-0.056	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.045	-0.002	19.440	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.841	-0.907	20.517	0.392	0.392	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.059	-0.039	15.954	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.029	0.005	18.713	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.034	-0.010	20.235	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.025	0.011	18.726	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.071	0.060	19.901	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.023	0.025	18.823	0.006	0.006	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.064	0.024	14.528	0.084	0.084	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.057	-0.047	17.161	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.013	0.014	19.051	0.012	0.012	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.065	0.022	15.174	0.070	0.070	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.020	-0.031	15.370	0.117	0.117	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.011	0.005	14.046	0.003	0.003	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.758	-0.893	11.607	1.203	1.203	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.024	0.010	14.332	0.090	0.090	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.007	0.014	17.597	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.006	-0.010	14.319	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.028	0.014	15.010	0.033	0.033	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.063	0.035	17.064	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.116	-0.065	17.890	-0.062	-0.062	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.009	0.001	12.470	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.016	0.005	15.460	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.016	0.007	17.867	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.907	-0.959	13.260	0.824	0.824	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.006	-0.002	12.457	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.017	0.023	16.255	-0.061	-0.061	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.088	-0.053	19.911	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.034	0.016	17.037	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.883	0.938	18.065	-0.422	-0.422	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.039	0.036	16.260	0.006	0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.006	0.007	18.379	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.003	-0.016	20.268	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.039	0.029	19.545	0.035	0.035	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.012	0.007	20.902	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.057	-0.065	22.209	0.031	0.031	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.853	-0.940	24.420	0.327	0.327	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.003	-0.043	20.330	0.023	0.023	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.039	0.006	25.177	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.854	-0.909	26.519	0.370	0.370	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.004	-0.019	21.377	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.070	0.023	24.890	0.007	0.007	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.992	27.180	-0.269	-0.269	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.007	24.513	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.047	0.029	23.259	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.011	-0.006	27.327	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.876	0.954	30.100	-0.278	-0.278	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.014	0.008	26.194	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.006	-0.022	27.142	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.008	0.014	30.355	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.035	-0.025	32.340	0.013	0.013	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	0.008	31.002	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.060	0.039	33.411	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.053	0.006	35.688	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.997	-0.988	35.601	0.149	0.149	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.046	0.010	29.196	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.005	-0.016	32.523	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.885	0.944	34.731	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.885	0.962	30.927	-0.182	-0.182	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.007	0.005	28.345	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.046	0.014	26.720	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.013	0.004	28.262	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.936	-0.969	30.204	0.116	0.116	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.054	0.017	30.256	0.007	0.007	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.011	0.002	28.670	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.915	0.969	30.606	-0.128	-0.128	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.010	-0.007	33.563	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.011	0.021	29.968	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.018	0.018	30.138	0.006	0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.040	-0.026	34.123	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.106	-0.060	35.876	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.038	-0.001	32.714	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.018	-0.003	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.005	0.001	37.739	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.029	0.000	34.669	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.013	0.002	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.907	0.965	32.466	-0.258	-0.258	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.033	-0.012	31.561	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.051	-0.025	32.464	0.019	0.019	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.121	0.048	26.506	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.014	0.026	29.311	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.030	-0.038	31.380	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.017	0.003	26.582	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.048	-0.026	22.764	0.013	0.013	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.046	-0.026	27.022	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.014	0.005	27.965	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.017	0.013	25.555	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.042	0.029	26.452	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.031	0.004	28.104	0.015	0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	-0.001	28.654	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.042	0.028	24.023	0.018	0.018	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.013	-0.024	25.508	0.022	0.022	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.833	-0.895	27.661	0.301	0.301	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.022	0.006	22.655	0.002	0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.013	21.674	0.018	0.018	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.914	-0.945	25.199	0.300	0.300	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.844	0.912	26.332	-0.309	-0.309	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.018	-0.006	20.443	0.029	0.029	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.055	-0.023	22.370	0.021	0.021	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.046	0.016	24.690	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.026	-0.014	24.865	0.017	0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.868	-0.935	25.993	0.215	0.215	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.036	-0.007	22.688	0.015	0.015	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.890	-0.923	23.460	0.212	0.212	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.860	0.928	26.123	-0.198	-0.198	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.764	0.898	20.395	-0.441	-0.441	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.002	0.018	22.023	-0.014	-0.014	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.036	-0.006	20.248	0.049	0.049	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.053	0.013	16.560	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.031	0.007	18.653	0.002	0.002	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	0.000	21.047	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.016	-0.015	20.920	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.020	0.000	18.562	0.006	0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.046	0.039	22.587	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.101	-0.040	25.739	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.015	-0.015	27.302	0.012	0.012	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.108	-0.074	21.654	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.024	0.005	20.723	0.032	0.032	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.032	-0.007	25.214	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.035	-0.014	26.023	-0.020	-0.020	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.012	-0.019	21.517	0.006	0.006	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.132	-0.081	23.688	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.830	-0.916	23.976	0.193	0.193	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.084	-0.044	23.807	0.012	0.012	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.957	-0.974	24.551	0.114	0.114	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.919	-0.945	21.293	0.229	0.229	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.763	-0.829	19.302	0.489	0.489	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.027	-0.014	16.768	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.025	16.746	0.078	0.078	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.014	-0.007	12.960	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.911	-0.946	14.882	-0.216	-0.216	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.052	-0.028	14.826	-0.054	-0.054	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.023	0.026	8.693	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.927	-0.953	13.668	-0.437	-0.437	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.027	-0.007	12.374	-0.214	-0.214	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.041	0.012	14.201	0.021	0.021	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.062	-0.045	9.715	0.069	0.069	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.800	-0.905	10.615	-0.805	-0.805	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.078	-0.030	14.722	0.050	0.050	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.913	0.967	17.495	0.493	0.493	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.896	-0.953	17.221	-0.410	-0.410	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.040	-0.013	17.814	0.042	0.042	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.024	-0.018	19.658	0.017	0.017	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.044	-0.031	17.821	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.903	-0.961	17.975	-0.576	-0.576	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.800	-0.892	19.962	-0.462	-0.462	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.004	-0.001	14.315	-0.094	-0.094	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.928	0.978	15.421	0.501	0.501	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.045	0.000	16.132	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.003	0.022	15.256	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.080	-0.056	10.707	-0.162	-0.162	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.013	-0.010	12.957	-0.148	-0.148	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.941	15.572	-0.827	-0.827	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.994	12.271	-1.224	-1.224	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.039	-0.022	10.487	-0.113	-0.113	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.051	-0.012	12.852	0.051	0.051	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.029	15.830	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.035	0.001	10.789	0.004	0.004	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.001	0.005	14.429	0.086	0.086	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.071	-0.037	12.833	-0.036	-0.036	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.972	-0.968	11.365	-0.787	-0.787	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:N4D)