FMO DATABASE

FMODB ID: P9L2X

Calculation Name: 3L8X-A-Xray9

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: 2017-05-17

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	-5747432.903537
FMO2-HF: Nuclear repulsion	5607309.920392
FMO2-HF: Total energy	-140122.983145
FMO2-MP2: Total energy	-140532.668828

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.
-89.934	-54.607	78.954	-31.006	-83.278	0.031

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.
-89.934	-54.607	78.954	-31.006	-83.278	-0.031

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 : -0.033 / q_NPA : -0.003

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	0.909	16.244	0.673	0.673	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.085	0.056	18.940	-0.018	-0.018	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.007	0.014	13.204	-0.050	-0.050	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.055	-0.056	14.507	0.111	0.111	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.918	0.962	15.849	0.339	0.339	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.043	0.017	14.581	0.110	0.110	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.841	-0.880	16.173	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.040	0.023	12.116	0.031	0.031	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.001	-0.006	12.847	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.819	0.876	15.741	0.041	0.041	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.047	-0.025	13.191	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.022	0.013	15.163	0.008	0.008	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.021	0.004	6.409	-0.158	-0.158	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.967	13.042	-0.479	-0.479	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.043	0.028	9.603	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.000	-0.008	11.582	0.143	0.143	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.892	-0.963	14.215	-0.446	-0.446	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.814	0.903	12.338	1.199	1.199	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.034	-0.022	9.663	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.018	0.018	12.868	0.110	0.110	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.027	-0.016	13.169	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.022	0.016	10.140	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.009	-0.002	9.021	0.082	0.082	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.014	-0.004	8.646	0.164	0.164	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.011	0.006	4.268	-0.765	-0.221	0.001	-0.062	-0.483	0.000
26	A	31	GLY	0	-0.061	-0.031	3.913	-0.429	-0.208	0.002	-0.060	-0.164	0.000
27	A	32	SER	0	-0.025	-0.034	2.178	1.909	3.599	4.517	-1.731	-4.475	-0.002
28	A	33	GLY	0	0.077	0.040	2.383	-2.878	-0.157	1.614	-1.611	-2.724	-0.011
29	A	34	ALA	0	-0.104	-0.063	3.292	-0.669	-0.649	-0.002	0.358	-0.376	0.000
30	A	35	TYR	0	-0.062	-0.047	4.892	-0.145	-0.045	-0.001	-0.003	-0.097	0.000
31	A	36	GLY	0	-0.001	-0.009	7.652	-0.209	-0.209	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.069	-0.034	7.082	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.038	0.027	2.778	-4.165	-1.066	1.010	-1.062	-3.047	0.011
34	A	39	CYS	0	-0.040	-0.019	5.128	0.232	0.232	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.021	0.025	5.471	-0.497	-0.497	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.005	-0.006	6.727	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.027	-0.006	9.297	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.753	-0.874	10.884	-1.094	-1.094	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.044	-0.024	12.728	0.113	0.113	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.913	0.969	14.404	0.834	0.834	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.033	-0.037	12.781	0.060	0.060	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.060	0.033	15.325	0.076	0.076	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.013	-0.001	11.124	0.081	0.081	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.945	0.966	7.118	0.120	0.120	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.001	-0.005	6.353	0.163	0.163	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.008	0.011	3.058	-0.506	1.426	0.458	-0.650	-1.740	0.004
47	A	52	VAL	0	0.001	-0.004	3.178	-4.450	-3.071	0.144	-0.565	-0.958	-0.004
48	A	53	LYS	1	0.860	0.911	2.239	-3.424	-0.803	7.686	-2.902	-7.404	0.028
49	A	54	LYS	1	0.887	0.960	3.646	-0.529	-0.366	0.015	0.084	-0.262	0.001
50	A	55	LEU	0	-0.006	-0.005	5.028	0.667	0.667	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.008	-0.003	7.966	0.199	0.199	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.873	0.912	11.204	0.129	0.129	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.092	0.057	10.443	0.074	0.074	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.073	0.015	12.229	0.030	0.030	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.022	0.034	15.718	0.127	0.127	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.027	0.008	15.729	0.048	0.048	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.094	0.052	15.950	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.011	12.560	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.110	-0.049	11.545	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.054	0.040	10.846	-0.231	-0.231	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.904	0.970	11.547	0.213	0.213	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.856	0.921	6.716	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.010	-0.024	6.812	-0.599	-0.599	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.016	0.021	7.689	-0.480	-0.480	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.907	0.954	6.323	0.651	0.651	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.791	-0.866	2.236	-19.193	-15.655	4.748	-3.142	-5.144	-0.045
67	A	72	LEU	0	-0.002	0.005	4.192	-0.493	-0.383	-0.001	-0.001	-0.108	0.000
68	A	73	ARG	1	0.871	0.937	7.145	1.237	1.237	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.022	-0.017	4.056	0.089	0.315	0.002	-0.026	-0.201	0.000
70	A	75	LEU	0	0.017	-0.002	1.990	-0.684	-0.879	5.421	-1.213	-4.013	0.004
71	A	76	LYS	1	0.825	0.932	5.544	1.533	1.533	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.064	-0.044	8.051	0.107	0.107	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.061	-0.026	6.147	0.172	0.172	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.937	0.962	8.462	0.474	0.474	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.090	0.043	10.975	0.111	0.111	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.840	-0.936	11.183	0.661	0.661	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.080	0.036	10.830	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.055	-0.015	6.781	0.662	0.662	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.077	-0.017	2.590	-3.471	-0.835	0.767	-0.744	-2.659	0.004
80	A	85	GLY	0	0.071	0.043	6.055	0.392	0.392	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.060	-0.035	5.222	-1.177	-1.177	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.030	-0.011	6.640	0.429	0.429	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.843	-0.931	7.163	-1.200	-1.200	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.004	0.022	6.748	-0.757	-0.757	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.009	0.007	8.033	0.399	0.399	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.005	-0.039	10.266	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.017	-0.012	12.764	0.053	0.053	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.031	0.006	15.688	0.071	0.071	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.963	0.988	17.855	0.430	0.430	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.011	-0.012	20.446	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.047	19.422	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.915	-0.974	20.374	-0.435	-0.435	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.987	-0.992	20.734	-0.471	-0.471	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.091	-0.035	12.384	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.022	-0.027	16.144	0.007	0.007	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.942	-0.963	12.331	-0.695	-0.695	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	0.012	7.324	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.008	6.504	0.135	0.135	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.027	0.020	2.322	-1.452	-0.113	1.021	-0.457	-1.904	-0.001
100	A	105	VAL	0	-0.009	-0.005	2.946	-2.774	-1.088	0.241	-0.859	-1.068	-0.010
101	A	106	THR	0	0.056	0.020	2.373	-12.813	-7.586	3.825	-2.774	-6.279	-0.028
102	A	107	HIS	0	0.074	0.031	3.958	0.066	0.479	-0.001	-0.012	-0.401	0.000
103	A	108	LEU	0	-0.063	-0.021	2.055	-6.101	-3.934	3.860	-1.802	-4.225	-0.001
104	A	109	MET	0	0.031	0.026	1.910	-5.926	-3.948	6.926	-2.292	-6.612	0.020
105	A	110	GLY	0	-0.025	-0.018	2.420	-5.812	-5.663	4.535	-1.085	-3.600	-0.017
106	A	111	ALA	0	-0.051	-0.034	2.500	-5.220	-3.149	1.307	-1.279	-2.099	-0.008
107	A	112	ASP	-1	-0.777	-0.871	2.804	-0.025	1.291	0.346	-0.036	-1.626	-0.004
108	A	113	LEU	0	0.032	-0.018	3.804	-0.323	-0.189	0.007	-0.009	-0.132	0.000
109	A	114	ASN	0	-0.031	-0.005	6.540	0.040	0.040	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.007	-0.038	4.073	0.365	0.512	-0.001	-0.008	-0.139	0.000
111	A	116	ILE	0	-0.002	0.033	7.438	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.023	0.014	9.615	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.809	0.831	7.993	-0.296	-0.296	0.000	0.000	0.000	0.000
114	A	119	CYS	0	0.016	0.085	12.504	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.018	-0.008	13.699	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.834	0.917	15.538	-0.330	-0.330	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.026	0.021	13.314	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.052	-0.030	17.568	0.001	0.001	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.751	-0.885	19.706	0.420	0.420	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.817	-0.896	21.332	0.423	0.423	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.023	0.020	13.317	0.060	0.060	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.004	-0.015	16.671	0.079	0.079	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.020	17.884	0.075	0.075	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.088	0.042	16.067	0.049	0.049	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.028	0.002	11.717	0.121	0.121	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.013	-0.030	14.673	0.158	0.158	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.033	-0.036	16.960	0.090	0.090	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.042	-0.003	13.974	0.078	0.078	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.065	-0.025	12.195	0.139	0.139	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.022	13.330	0.124	0.124	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.832	0.903	15.575	-0.704	-0.704	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.003	11.428	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.016	-0.015	10.940	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.907	0.985	12.708	-0.569	-0.569	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.052	0.064	9.903	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.014	0.008	7.644	-0.144	-0.144	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.089	-0.077	10.475	-0.212	-0.212	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.021	0.000	13.749	-0.118	-0.118	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.007	0.005	11.072	-0.094	-0.094	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.955	-0.980	12.393	0.064	0.064	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.028	0.004	7.369	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.020	-0.003	10.536	0.148	0.148	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.007	-0.014	6.176	-1.156	-1.156	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.798	0.901	7.891	-0.391	-0.391	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.876	-0.904	8.786	1.298	1.298	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.043	0.049	9.440	0.318	0.318	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.865	0.894	9.413	-2.126	-2.126	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.013	0.006	9.009	0.363	0.363	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.043	0.020	5.668	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.075	-0.044	4.991	-0.288	-0.118	-0.001	-0.011	-0.158	0.000
151	A	156	LEU	0	-0.002	0.023	6.093	1.088	1.088	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.008	0.001	3.337	-1.570	-0.641	0.061	-0.200	-0.790	0.001
153	A	158	VAL	0	0.049	0.026	5.305	-0.245	-0.156	-0.001	-0.007	-0.081	0.000
154	A	159	ASN	0	0.026	0.013	6.133	0.360	0.360	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.927	-0.985	8.052	0.392	0.392	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.935	-0.969	10.664	0.445	0.445	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.083	-0.021	11.667	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.838	-0.894	9.774	1.263	1.263	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.035	9.617	0.346	0.346	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.830	0.929	6.075	-1.293	-1.293	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.055	-0.029	6.499	0.426	0.426	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.027	0.007	2.290	-3.969	0.247	5.869	-2.043	-8.042	0.006
163	A	168	ASP	-1	-0.853	-0.938	1.719	3.181	-4.054	21.315	-7.277	-6.802	0.026
164	A	169	PHE	0	0.051	0.024	2.898	-4.492	-6.704	0.537	3.778	-2.103	-0.002
165	A	170	GLY	0	0.026	0.006	2.876	-3.721	-2.500	0.369	-0.640	-0.949	-0.007
166	A	171	LEU	0	-0.010	-0.003	2.414	-1.449	-0.738	2.359	-0.661	-2.409	0.004
167	A	172	ALA	0	-0.028	-0.015	5.215	-0.144	-0.138	-0.001	-0.002	-0.004	0.000
168	A	173	ARG	1	0.932	0.948	8.428	-0.341	-0.341	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.035	0.009	11.353	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.044	-0.054	11.907	0.137	0.137	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.844	-0.912	14.444	0.200	0.200	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.821	-0.896	17.537	0.322	0.322	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.802	-0.888	16.089	0.622	0.622	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.050	-0.013	16.215	0.053	0.053	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.043	-0.004	12.580	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.013	-0.016	15.248	0.024	0.024	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.034	-0.023	16.089	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.051	-0.046	19.414	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.019	0.032	16.497	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.009	0.004	14.284	0.125	0.125	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.768	0.879	15.828	-0.397	-0.397	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.028	-0.011	15.006	0.021	0.021	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.039	0.025	13.963	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.874	0.929	12.110	-0.766	-0.766	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.031	0.024	17.260	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.041	0.006	19.399	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.856	-0.921	20.487	0.433	0.433	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.050	-0.025	16.501	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.018	0.004	18.511	0.047	0.047	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.004	0.009	20.904	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.008	-0.012	19.149	0.043	0.043	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	-0.023	21.355	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.012	0.002	17.575	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.024	-0.010	22.003	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.054	0.039	20.921	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.039	-0.012	18.137	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.009	-0.007	14.800	0.042	0.042	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.007	0.007	15.368	0.104	0.104	0.000	0.000	0.000	0.000
199	A	204	VAL	0	0.005	0.010	14.013	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.770	-0.897	11.617	1.386	1.386	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.032	0.009	14.344	0.071	0.071	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.006	0.013	17.628	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.008	-0.010	14.308	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.023	0.012	15.143	0.007	0.007	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.035	17.104	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.107	-0.061	17.878	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.009	0.002	12.417	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.016	0.004	15.444	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.018	0.006	17.853	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.902	-0.954	13.240	0.629	0.629	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.008	0.001	12.418	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.022	0.027	16.241	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.088	-0.040	19.892	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.024	0.012	17.026	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.886	0.939	18.048	-0.348	-0.348	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.041	0.038	16.240	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.011	0.003	18.358	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.005	-0.022	20.214	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.043	0.033	19.515	0.032	0.032	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	0.000	20.879	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.007	-0.043	22.187	0.022	0.022	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.835	-0.939	24.397	0.278	0.278	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.028	-0.016	20.221	0.015	0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.050	0.000	25.084	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.862	-0.914	26.496	0.313	0.313	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.000	-0.018	21.355	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.060	0.020	24.796	0.009	0.009	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.951	0.994	27.118	-0.232	-0.232	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.030	0.000	24.464	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.048	0.029	23.265	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.006	-0.005	27.292	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.872	0.951	30.086	-0.245	-0.245	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.014	0.009	26.164	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.030	27.124	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.013	30.343	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.029	-0.026	32.313	0.014	0.014	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	0.008	30.952	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.058	0.040	33.377	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.055	0.010	35.655	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.999	-0.989	35.595	0.169	0.169	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.046	0.010	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.001	-0.020	32.483	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.889	0.948	34.685	-0.138	-0.138	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.872	0.955	30.893	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.001	0.008	28.290	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.062	0.028	26.544	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.032	0.002	28.162	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.947	-0.970	30.119	0.124	0.124	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.057	0.019	30.135	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.007	0.001	28.581	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.913	0.957	30.521	-0.149	-0.149	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.004	-0.009	33.489	0.003	0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.009	0.019	29.890	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.010	30.038	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.038	-0.026	34.055	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.100	-0.053	35.890	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.036	0.000	32.607	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.016	-0.004	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.010	0.005	37.687	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.032	-0.002	34.645	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.014	0.004	36.953	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.865	0.923	32.454	-0.252	-0.252	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.020	-0.004	31.528	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.027	0.005	32.447	0.021	0.021	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.128	0.052	26.481	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.015	0.027	29.294	0.009	0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.031	-0.039	31.364	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.017	0.003	26.552	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.050	-0.028	22.743	0.008	0.008	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.046	-0.026	27.005	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.013	0.005	27.950	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.011	25.533	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.041	0.029	26.456	-0.030	-0.030	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.009	28.093	0.016	0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	-0.001	28.636	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.025	23.985	0.022	0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.013	-0.022	25.496	0.023	0.023	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.804	-0.882	27.647	0.311	0.311	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.019	0.007	22.612	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.018	-0.012	21.633	0.022	0.022	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.914	-0.947	25.185	0.296	0.296	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.812	0.897	26.366	-0.320	-0.320	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	-0.009	20.532	0.034	0.034	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.054	-0.021	22.345	0.022	0.022	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.043	0.014	24.695	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.021	-0.012	24.860	0.021	0.021	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.859	-0.932	25.971	0.250	0.250	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.039	0.010	22.663	0.015	0.015	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.953	-0.982	23.460	0.266	0.266	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.858	0.931	26.125	-0.223	-0.223	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.732	0.869	20.244	-0.491	-0.491	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.009	0.021	22.059	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.009	20.299	0.055	0.055	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.046	0.010	16.616	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.032	0.007	18.729	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.000	0.005	21.138	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.014	20.987	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.016	0.001	18.562	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.047	0.038	22.587	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.102	-0.039	25.736	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.013	27.302	0.012	0.012	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.109	-0.078	21.642	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.023	0.003	20.711	0.029	0.029	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.035	-0.008	25.212	0.003	0.003	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.033	-0.012	26.016	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.015	-0.020	21.517	0.011	0.011	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.135	-0.084	23.693	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.831	-0.916	23.955	0.248	0.248	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.082	-0.043	23.807	0.020	0.020	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.955	-0.974	24.447	0.189	0.189	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.918	-0.945	21.291	0.337	0.337	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.762	-0.826	19.300	0.574	0.574	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.027	-0.011	16.669	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.026	16.656	0.087	0.087	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.010	-0.008	12.893	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.903	-0.941	14.836	-0.055	-0.055	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.049	-0.026	14.828	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.023	0.027	9.157	-0.157	-0.157	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.922	-0.949	13.696	-0.283	-0.283	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.024	-0.012	12.389	-0.189	-0.189	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.048	0.017	14.213	0.013	0.013	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.063	-0.044	9.611	0.040	0.040	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.793	-0.901	10.566	-0.557	-0.557	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.074	-0.027	14.662	0.037	0.037	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.918	0.971	17.455	0.349	0.349	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.901	-0.957	17.174	-0.284	-0.284	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.035	-0.011	17.778	0.031	0.031	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.024	-0.020	19.630	0.014	0.014	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.047	-0.034	17.800	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.898	-0.956	17.933	-0.496	-0.496	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.797	-0.889	19.895	-0.376	-0.376	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.012	-0.006	14.258	-0.079	-0.079	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.929	0.979	15.344	0.441	0.441	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.051	0.004	16.112	-0.065	-0.065	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.003	0.022	15.135	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.085	-0.061	10.662	-0.140	-0.140	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.006	-0.007	12.938	-0.136	-0.136	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.848	-0.937	15.554	-0.691	-0.691	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.926	-0.990	12.243	-0.980	-0.980	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.050	-0.028	10.462	-0.096	-0.096	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.051	-0.012	12.834	0.043	0.043	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.032	15.776	0.005	0.005	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.032	0.001	10.758	0.015	0.015	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.001	0.007	14.416	0.061	0.061	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.068	-0.036	12.821	-0.020	-0.020	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.971	-0.967	11.337	-0.605	-0.605	0.000	0.000	0.000	0.000

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