FMO DATABASE

FMODB ID: X1KZX

Calculation Name: 3NWW-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea

ligand 3-letter code: 3NW

PDB ID: 3NWW

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	3NW=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5799020.462636
FMO2-HF: Nuclear repulsion	5658227.576415
FMO2-HF: Total energy	-140792.886221
FMO2-MP2: Total energy	-141203.127579

3D Structure

Snapshot

Ligand structure

3NW

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.
-295.706	-269.011	135.969	-51.199	-111.467	0.208

Interactive mode: IFIE and PIEDA for fragment #347(A:361:3NW)

Summations of interaction energy for fragment #347(A:361:3NW)

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.
-295.706	-269.011	135.969	-51.199	-111.467	-0.208

Interaction energy analysis for fragmet #347(A:361:3NW)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.929

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	0.847	0.904	14.787	12.034	12.034	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.072	0.059	17.949	0.156	0.156	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.003	0.006	12.785	-0.315	-0.315	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.063	-0.054	14.177	0.653	0.653	0.000	0.000	0.000	0.000
5	A	10	ARG	1	1.000	1.004	15.950	11.847	11.847	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.012	0.001	15.095	0.431	0.431	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.911	-0.961	16.593	-14.120	-14.120	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.011	-0.011	11.944	0.163	0.163	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.019	-0.019	12.330	0.290	0.290	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.970	0.980	15.325	13.989	13.989	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.043	0.005	13.067	0.239	0.239	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.027	0.005	15.496	0.140	0.140	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.000	0.002	6.728	-0.446	-0.446	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.918	-0.978	12.882	-12.523	-12.523	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.001	0.011	9.785	-0.492	-0.492	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.007	10.957	0.820	0.820	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.852	-0.948	13.500	-11.693	-11.693	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.825	0.894	11.923	15.348	15.348	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.066	-0.057	9.053	-0.381	-0.381	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.021	0.031	12.067	0.294	0.294	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.021	13.037	-0.372	-0.372	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.008	0.018	9.365	-0.808	-0.808	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.018	-0.009	8.822	0.555	0.555	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.012	-0.024	8.305	-1.249	-1.249	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.017	0.012	3.330	-0.779	0.362	0.083	-0.165	-1.060	0.000
26	A	31	GLY	0	0.006	0.017	4.695	-2.743	-2.472	-0.001	-0.014	-0.256	0.000
27	A	32	SER	0	-0.048	-0.027	4.588	2.968	3.334	-0.001	-0.109	-0.257	0.000
28	A	33	GLY	0	0.078	0.017	1.997	-14.764	-14.731	9.796	-4.477	-5.353	-0.033
29	A	34	ALA	0	-0.017	-0.010	2.692	5.488	2.813	1.730	3.564	-2.619	-0.003
30	A	35	TYR	0	-0.002	-0.019	3.760	5.462	5.683	0.017	0.034	-0.272	0.000
31	A	36	GLY	0	0.056	0.028	5.775	4.078	4.078	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.010	0.012	5.665	-4.762	-4.762	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.035	0.021	2.958	-2.399	1.509	1.505	-1.103	-4.311	0.011
34	A	39	CYS	0	-0.055	-0.009	5.477	0.429	0.429	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.039	0.039	5.593	-0.504	-0.504	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.007	-0.008	7.307	0.886	0.886	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.038	-0.024	9.469	-0.438	-0.438	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.716	-0.823	10.477	-15.095	-15.095	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.005	-0.020	12.489	0.285	0.285	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.925	0.973	14.537	13.201	13.201	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.010	-0.020	12.421	0.281	0.281	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.012	15.152	0.270	0.270	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.002	0.013	9.718	-0.286	-0.286	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.928	0.967	7.280	19.191	19.191	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.028	0.002	6.017	-0.346	-0.346	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	-0.001	2.544	-1.573	0.206	2.043	-1.165	-2.656	0.005
47	A	52	VAL	0	0.007	-0.006	3.133	-4.555	-2.519	0.212	-0.905	-1.343	-0.008
48	A	53	LYS	1	0.804	0.919	2.072	38.587	45.625	3.807	-3.460	-7.384	0.038
49	A	54	LYS	1	0.880	0.955	4.257	18.061	18.311	0.003	-0.052	-0.202	0.000
50	A	55	LEU	0	0.002	-0.007	5.633	-1.036	-1.036	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.017	-0.025	9.204	2.373	2.373	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.922	0.951	11.711	17.040	17.040	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.070	0.058	11.290	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.089	0.029	12.891	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.042	-0.010	15.978	0.186	0.186	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.042	0.007	16.801	0.605	0.605	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.089	0.038	16.358	-0.660	-0.660	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.020	0.017	13.673	-0.649	-0.649	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.124	-0.082	12.249	-1.455	-1.455	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.064	0.047	11.569	-1.063	-1.063	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.862	0.942	11.335	14.969	14.969	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.891	0.952	8.148	23.941	23.941	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.029	-0.014	6.753	-2.594	-2.594	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.018	0.017	7.454	-0.886	-0.886	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.799	0.873	5.164	21.480	21.480	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.798	-0.895	2.012	-65.125	-65.491	11.546	-4.739	-6.441	-0.066
67	A	72	LEU	0	0.001	0.000	3.489	-0.998	-0.466	0.029	-0.146	-0.415	-0.002
68	A	73	ARG	1	0.881	0.931	6.190	16.509	16.509	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.034	-0.007	2.513	-0.044	0.389	1.488	-0.377	-1.543	0.000
70	A	75	LEU	0	-0.009	-0.012	2.130	-1.936	-0.964	6.855	-1.498	-6.328	0.001
71	A	76	LYS	1	0.780	0.877	3.951	16.882	17.026	0.006	-0.040	-0.110	0.000
72	A	77	HIS	0	-0.046	-0.011	6.789	0.896	0.896	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.070	-0.020	5.054	1.283	1.283	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.926	0.962	7.405	15.106	15.106	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.051	10.308	0.069	0.069	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.842	-0.906	10.852	-15.445	-15.445	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.027	-0.013	11.054	0.014	0.014	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.031	-0.022	5.958	-1.212	-1.212	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.060	-0.017	2.198	-2.052	0.053	1.158	-0.684	-2.579	0.001
80	A	85	GLY	0	0.095	0.046	5.226	0.290	0.290	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.079	-0.026	2.871	-2.153	-1.536	0.084	-0.142	-0.559	-0.002
82	A	87	LEU	0	-0.013	-0.002	5.482	1.582	1.582	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.839	-0.907	5.988	-15.257	-15.257	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.013	-0.001	5.395	-2.642	-2.642	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.014	0.005	7.247	1.469	1.469	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.028	9.748	-0.665	-0.665	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	-0.003	12.544	0.354	0.354	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.030	0.011	15.371	0.606	0.606	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.925	0.945	17.628	10.470	10.470	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.010	0.004	20.433	0.273	0.273	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.048	0.027	19.000	-0.496	-0.496	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.931	-0.984	20.268	-10.702	-10.702	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.913	-0.950	20.419	-11.385	-11.385	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.071	-0.021	12.200	-0.622	-0.622	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.012	-0.030	16.460	0.333	0.333	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.955	-0.960	12.200	-17.021	-17.021	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.002	7.121	0.506	0.506	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.013	0.018	6.469	-1.140	-1.140	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.008	2.018	-0.304	-0.256	4.694	-1.572	-3.170	0.005
100	A	105	VAL	0	0.005	0.001	2.489	-4.356	-3.128	2.165	-1.049	-2.344	-0.015
101	A	106	THR	0	0.018	-0.007	2.648	-1.838	0.366	4.167	-1.066	-5.305	0.003
102	A	107	HIS	0	0.091	0.036	4.446	-1.257	-0.762	0.001	-0.042	-0.454	0.000
103	A	108	LEU	0	-0.091	-0.042	2.657	-11.041	-6.117	2.446	-2.453	-4.917	-0.001
104	A	109	MET	0	-0.001	-0.002	1.902	-5.976	-11.484	16.167	-4.528	-6.130	0.028
105	A	110	GLY	0	0.045	0.036	1.691	-21.383	-25.889	15.924	-6.260	-5.158	-0.068
106	A	111	ALA	0	-0.023	-0.012	2.316	-5.571	-4.903	4.737	-1.992	-3.414	-0.022
107	A	112	ASP	-1	-0.857	-0.929	2.714	-41.216	-41.346	1.307	0.796	-1.973	-0.008
108	A	113	LEU	0	0.080	0.015	4.099	2.701	2.830	0.005	-0.017	-0.118	0.000
109	A	114	ASN	0	-0.069	-0.028	6.964	3.571	3.571	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.071	-0.048	3.966	4.632	4.766	0.000	-0.010	-0.124	0.000
111	A	116	ILE	0	0.056	0.040	6.811	1.892	1.892	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.023	0.037	9.183	1.734	1.734	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.923	0.955	11.037	21.981	21.981	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.113	-0.053	10.347	1.018	1.018	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.020	-0.023	13.062	1.147	1.147	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.915	0.976	15.007	12.300	12.300	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.026	0.023	12.634	0.383	0.383	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.016	0.004	16.862	0.374	0.374	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.760	-0.881	18.932	-12.470	-12.470	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.842	-0.904	20.486	-12.741	-12.741	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.080	0.038	14.213	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.062	-0.032	15.979	-0.846	-0.846	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.030	-0.020	17.441	-0.480	-0.480	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.099	0.051	14.960	-0.282	-0.282	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	0.001	10.913	-0.729	-0.729	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.039	14.355	-0.807	-0.807	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.025	-0.023	16.895	-0.484	-0.484	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.059	0.011	13.119	-0.344	-0.344	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.056	-0.017	11.838	-0.626	-0.626	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.010	-0.010	12.764	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.848	0.916	15.126	14.558	14.558	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.036	0.009	11.004	0.262	0.262	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.073	-0.048	9.688	-0.257	-0.257	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.886	0.945	11.765	12.780	12.780	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.051	0.039	9.122	0.397	0.397	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.007	0.008	6.739	0.017	0.017	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.083	-0.061	9.377	0.908	0.908	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.047	-0.014	12.121	0.654	0.654	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.026	0.020	9.831	0.525	0.525	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.948	-0.973	11.211	-13.628	-13.628	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.069	-0.024	5.354	-0.808	-0.808	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.012	-0.018	8.531	0.455	0.455	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.042	-0.033	5.717	1.544	1.544	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.884	0.929	7.495	19.204	19.204	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.873	-0.915	6.510	-34.887	-34.887	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.021	0.035	6.668	-4.058	-4.058	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.825	0.881	4.211	45.959	46.096	0.000	-0.008	-0.128	0.000
148	A	153	PRO	0	0.058	0.028	6.682	-3.297	-3.297	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.013	-0.005	3.387	-1.736	-1.320	0.011	-0.103	-0.325	0.000
150	A	155	ASN	0	-0.057	-0.043	2.379	-10.908	-9.167	1.796	-1.227	-2.309	-0.011
151	A	156	LEU	0	0.020	0.036	3.428	5.825	5.915	0.023	0.097	-0.210	-0.001
152	A	157	ALA	0	0.003	0.000	4.221	-1.856	-1.391	0.001	-0.055	-0.412	0.000
153	A	158	VAL	0	0.004	-0.008	4.517	2.581	2.734	-0.001	-0.009	-0.143	0.000
154	A	159	ASN	0	0.023	0.010	5.317	-4.372	-4.372	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.936	-0.976	7.862	-18.440	-18.440	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.915	-0.956	10.087	-16.429	-16.429	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.051	-0.030	10.998	0.516	0.516	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.875	-0.905	10.868	-16.279	-16.279	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.042	-0.025	9.007	-1.857	-1.857	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.858	0.919	6.387	21.609	21.609	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.002	0.010	5.705	-3.096	-3.096	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.008	0.002	2.065	-3.709	1.428	5.490	-2.498	-8.130	0.015
163	A	168	ASP	-1	-0.888	-0.986	1.742	-116.722	-120.373	30.208	-13.101	-13.455	-0.048
164	A	169	PHE	0	0.051	0.028	2.595	-4.637	-3.964	3.458	1.171	-5.302	-0.014
165	A	170	GLY	0	0.054	0.013	2.685	-5.009	-3.357	1.158	-1.143	-1.668	-0.016
166	A	171	LEU	0	-0.041	-0.012	2.332	0.971	2.318	1.853	-0.650	-2.549	0.003
167	A	172	ALA	0	-0.011	0.005	5.211	1.618	1.662	-0.001	-0.002	-0.041	0.000
168	A	173	ARG	1	0.871	0.904	7.596	22.860	22.860	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.054	-0.015	11.616	-0.878	-0.878	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.019	0.007	13.507	-0.857	-0.857	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.866	-0.944	16.227	-15.955	-15.955	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.846	-0.940	19.781	-12.134	-12.134	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.854	-0.928	15.363	-19.368	-19.368	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.050	-0.015	19.570	0.266	0.266	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.070	-0.039	23.110	0.780	0.780	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.038	0.039	22.321	0.226	0.226	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.091	-0.054	14.957	-0.386	-0.386	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.007	0.009	17.336	-0.741	-0.741	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.006	-0.007	11.758	-0.341	-0.341	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.022	-0.043	12.749	-1.584	-1.584	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.816	0.913	9.384	22.939	22.939	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.014	-0.022	12.332	-0.412	-0.412	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.029	-0.044	10.413	0.022	0.022	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.912	0.966	11.127	22.270	22.270	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.024	0.013	14.300	0.844	0.844	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.014	0.007	17.469	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.758	-0.894	19.740	-14.252	-14.252	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.052	-0.022	14.129	0.124	0.124	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.062	-0.012	17.011	-0.690	-0.690	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.019	-0.018	18.228	0.293	0.293	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.018	0.003	19.632	0.833	0.833	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.016	-0.001	22.478	0.447	0.447	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.040	-0.009	23.987	0.506	0.506	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.008	-0.018	22.260	-0.473	-0.473	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.012	0.024	14.483	-0.902	-0.902	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.079	0.060	17.226	-0.230	-0.230	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.055	-0.007	13.011	-0.267	-0.267	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.017	-0.021	14.844	-0.774	-0.774	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.033	-0.004	13.485	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.698	-0.839	11.034	-22.126	-22.126	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.003	13.871	-0.480	-0.480	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.011	0.019	16.032	0.503	0.503	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.020	-0.025	11.833	0.009	0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.019	0.010	13.966	-0.478	-0.478	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.029	0.010	15.168	0.253	0.253	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.070	-0.032	14.867	0.513	0.513	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.001	0.002	10.464	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.032	14.264	0.252	0.252	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.009	0.002	17.386	0.574	0.574	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.843	-0.893	13.916	-20.337	-20.337	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.027	-0.014	12.771	0.233	0.233	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.004	0.018	16.493	0.661	0.661	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.105	-0.065	20.169	0.638	0.638	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.013	0.004	17.408	0.534	0.534	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.908	0.940	18.255	12.315	12.315	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.023	15.056	0.085	0.085	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.010	0.016	17.110	0.809	0.809	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.001	-0.016	17.806	0.800	0.800	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.017	0.003	16.997	-0.778	-0.778	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.013	0.010	18.068	0.575	0.575	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.080	-0.042	17.889	-0.724	-0.724	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.783	-0.889	19.483	-13.289	-13.289	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.076	0.031	16.710	0.218	0.218	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.034	-0.002	20.656	0.228	0.228	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.895	-0.954	22.199	-12.647	-12.647	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.016	0.002	17.541	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.040	0.022	20.840	0.133	0.133	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.949	0.986	23.308	11.347	11.347	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.067	-0.034	20.839	0.489	0.489	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.027	0.011	19.121	0.212	0.212	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.019	23.410	0.323	0.323	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.907	0.973	26.957	11.408	11.408	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.000	0.012	23.799	0.272	0.272	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.020	24.326	0.347	0.347	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.014	0.017	27.460	0.302	0.302	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.020	-0.015	29.136	-0.245	-0.245	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.009	-0.011	28.784	0.131	0.131	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.056	0.043	31.164	0.274	0.274	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.010	34.115	-0.090	-0.090	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.982	-0.994	33.336	-8.935	-8.935	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.029	0.016	27.698	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.014	-0.004	31.173	-0.124	-0.124	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.903	0.953	33.421	7.874	7.874	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.797	0.903	28.496	9.990	9.990	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.014	0.017	28.412	-0.302	-0.302	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.045	0.028	27.992	0.273	0.273	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.044	0.019	27.771	0.365	0.365	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.923	-0.993	29.875	-8.417	-8.417	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.039	0.029	29.964	0.217	0.217	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.005	0.007	27.697	0.036	0.036	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.875	0.937	29.472	8.884	8.884	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.001	0.008	32.630	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.066	0.032	27.777	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.021	0.023	27.822	0.108	0.108	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.070	-0.043	31.600	0.088	0.088	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.092	-0.053	33.527	0.216	0.216	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.029	-0.008	29.370	0.090	0.090	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.028	-0.012	33.622	0.207	0.207	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.007	33.736	-0.347	-0.347	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.016	0.005	30.995	0.175	0.175	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.003	0.013	33.475	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.828	0.896	29.403	9.911	9.911	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.038	-0.010	29.763	0.236	0.236	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.019	-0.018	30.887	-0.336	-0.336	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.073	0.022	24.688	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.022	0.029	29.043	-0.183	-0.183	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.057	-0.044	31.527	0.182	0.182	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.014	0.007	26.083	0.068	0.068	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.015	22.554	-0.261	-0.261	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.007	0.003	27.352	0.165	0.165	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.018	-0.015	28.588	-0.225	-0.225	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.018	0.001	25.576	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.039	0.018	25.915	0.664	0.664	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.031	0.002	27.803	-0.255	-0.255	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.017	0.018	27.908	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.027	23.956	-0.238	-0.238	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.038	-0.029	24.941	-0.295	-0.295	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.851	-0.927	27.148	-10.245	-10.245	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.009	0.005	21.573	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.013	-0.011	20.737	-0.286	-0.286	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.797	-0.878	23.711	-10.557	-10.557	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.891	0.949	25.725	10.303	10.303	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.026	0.007	19.363	-0.260	-0.260	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.054	-0.023	19.175	-0.388	-0.388	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.030	0.026	22.725	0.420	0.420	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.013	0.000	23.705	-0.487	-0.487	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.778	-0.920	24.771	-10.626	-10.626	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.029	0.008	21.375	0.023	0.023	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.845	-0.914	22.637	-10.856	-10.856	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.843	0.907	25.119	9.989	9.989	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.717	0.868	19.370	14.049	14.049	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.005	0.015	21.446	0.086	0.086	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.055	0.006	19.234	-0.638	-0.638	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.065	0.028	15.654	0.167	0.167	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.007	0.002	17.726	0.169	0.169	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.013	20.085	0.099	0.099	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.015	19.972	0.301	0.301	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.009	0.007	17.647	0.095	0.095	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.039	21.608	0.206	0.206	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.116	-0.058	24.601	0.314	0.314	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	0.000	26.442	-0.100	-0.100	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.077	21.226	-0.096	-0.096	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.011	-0.012	20.386	-0.327	-0.327	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.008	0.008	24.683	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.107	-0.053	23.299	0.351	0.351	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.042	-0.040	20.387	-0.171	-0.171	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.118	-0.072	23.075	0.308	0.308	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.817	-0.913	23.421	-10.262	-10.262	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.084	-0.044	23.231	-0.290	-0.290	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.983	-0.978	23.927	-9.706	-9.706	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.885	-0.936	20.704	-12.558	-12.558	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.807	-0.870	18.544	-12.939	-12.939	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.008	0.008	15.999	0.176	0.176	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.024	15.355	-0.499	-0.499	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.017	-0.019	11.594	0.034	0.034	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.889	-0.932	13.579	-12.141	-12.141	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.022	13.207	-0.610	-0.610	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.020	0.006	7.088	-0.410	-0.410	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.836	-0.895	12.047	-12.576	-12.576	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.020	-0.006	9.896	-1.058	-1.058	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.025	-0.019	12.183	0.013	0.013	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.013	-0.014	8.412	0.410	0.410	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.742	-0.851	9.381	-18.909	-18.909	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.074	-0.032	13.567	0.159	0.159	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.928	0.972	16.500	12.674	12.674	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.918	-0.957	17.297	-12.697	-12.697	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.022	-0.009	16.847	0.447	0.447	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.011	-0.004	19.472	-0.390	-0.390	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.026	-0.020	18.053	-0.398	-0.398	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.854	-0.940	18.033	-12.164	-12.164	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.865	-0.917	19.549	-11.056	-11.056	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.028	-0.023	13.430	-0.553	-0.553	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.915	0.976	14.564	12.246	12.246	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.044	0.014	16.193	-0.125	-0.125	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.016	0.010	14.501	-0.111	-0.111	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.049	-0.038	10.943	-0.810	-0.810	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.004	12.902	-0.233	-0.233	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.848	-0.931	15.060	-12.126	-12.126	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.936	-0.965	11.315	-15.201	-15.201	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.015	-0.011	9.930	-0.457	-0.457	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.016	11.817	0.140	0.140	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.024	14.890	0.084	0.084	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.034	-0.006	8.914	-0.076	-0.076	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.007	-0.004	12.537	0.561	0.561	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.090	-0.040	11.413	-0.459	-0.459	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.923	-0.952	10.692	-12.939	-12.939	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:361:3NW)