FMO DATABASE

FMODB ID: X15ZX

Calculation Name: 3NNV-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1h-pyrazol-5-yl}-3-naphthalen-1-ylurea

ligand 3-letter code: 437

PDB ID: 3NNV

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	-5784668.382888
FMO2-HF: Nuclear repulsion	5644383.516012
FMO2-HF: Total energy	-140284.866876
FMO2-MP2: Total energy	-140695.156883

3D Structure

Snapshot

Ligand structure

437

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.
-137.846	-96.674	97.576	-38.720	-100.030	0.001

Interactive mode: IFIE and PIEDA for fragment #347(A:355:437)

Summations of interaction energy for fragment #347(A:355:437)

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.
-137.846	-96.674	97.576	-38.72	-100.03	-0.00099999999999999

Interaction energy analysis for fragmet #347(A:355:437)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.024

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	0.840	0.899	14.837	0.638	0.638	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.089	0.064	17.943	0.002	0.002	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.017	0.013	12.915	-0.040	-0.040	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.038	14.003	0.088	0.088	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.945	0.970	15.727	0.388	0.388	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.041	0.020	14.382	0.068	0.068	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.862	-0.871	16.260	-0.379	-0.379	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.023	0.001	12.267	0.021	0.021	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.022	0.006	13.393	0.002	0.002	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.812	0.844	16.410	0.299	0.299	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.013	0.024	12.356	0.000	0.000	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.000	-0.007	15.470	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.029	0.017	6.806	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.911	-0.973	12.673	-0.480	-0.480	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.009	9.575	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.031	-0.011	10.824	0.141	0.141	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.871	-0.953	13.219	-0.506	-0.506	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.790	0.881	11.582	1.019	1.019	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.035	-0.033	8.602	0.000	0.000	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.005	0.016	11.754	0.078	0.078	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.018	-0.026	12.751	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.003	0.008	9.733	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.022	0.018	10.255	0.119	0.119	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.015	-0.020	9.546	-0.093	-0.093	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.037	-0.021	5.400	0.035	0.035	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.018	0.017	7.300	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.050	-0.037	8.042	0.025	0.025	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.048	0.020	9.911	0.006	0.006	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.011	-0.002	9.613	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.046	-0.037	5.384	0.589	0.589	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.019	0.011	7.226	-0.547	-0.547	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.025	0.004	8.258	0.224	0.224	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.018	0.012	2.766	-1.761	-0.042	0.439	-0.615	-1.543	0.004
34	A	39	CYS	0	-0.038	0.002	5.446	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.010	0.013	5.373	-0.372	-0.372	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.014	0.004	7.494	0.079	0.079	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.002	0.013	9.585	0.018	0.018	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.715	-0.807	9.778	-0.937	-0.937	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.038	-0.040	11.727	0.089	0.089	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.918	0.950	14.230	0.664	0.664	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.011	-0.021	11.756	0.053	0.053	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.011	0.006	14.669	0.056	0.056	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.011	0.017	10.829	0.052	0.052	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.960	0.978	10.196	0.298	0.298	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.021	0.002	5.654	0.103	0.103	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.020	-0.012	2.343	-0.931	-0.347	1.596	-0.823	-1.357	0.003
47	A	52	VAL	0	0.006	0.005	2.511	-4.665	-2.845	1.501	-1.177	-2.145	-0.017
48	A	53	LYS	1	0.812	0.878	2.351	11.924	18.869	4.683	-3.354	-8.275	0.035
49	A	54	LYS	1	0.846	0.920	4.241	-0.749	-0.428	0.018	-0.064	-0.275	0.002
50	A	55	LEU	0	0.021	0.005	5.407	0.224	0.224	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.026	-0.017	9.184	0.326	0.326	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.906	0.959	10.195	0.403	0.403	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.066	0.046	8.698	0.197	0.197	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.008	9.114	0.299	0.299	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.011	0.007	11.438	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.010	-0.011	11.229	0.133	0.133	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.105	0.052	11.048	0.036	0.036	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.024	0.009	7.201	0.254	0.254	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.035	-0.018	6.694	1.135	1.135	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.054	0.038	6.358	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.864	0.932	6.611	-2.558	-2.558	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.897	0.956	2.414	-4.137	-2.940	5.760	-1.978	-4.978	0.015
63	A	68	THR	0	-0.021	-0.008	2.615	-4.993	-3.308	0.750	-0.991	-1.444	-0.016
64	A	69	TYR	0	0.024	0.026	5.090	-0.850	-0.781	-0.001	-0.003	-0.065	0.000
65	A	70	ARG	1	0.760	0.832	2.125	-19.023	-17.205	6.066	-2.569	-5.315	0.039
66	A	71	GLU	-1	-0.755	-0.836	1.829	-53.814	-56.926	25.005	-8.802	-13.092	-0.073
67	A	72	LEU	0	-0.030	-0.002	3.712	-1.276	-1.352	0.080	0.584	-0.588	0.002
68	A	73	ARG	1	0.856	0.873	6.859	0.121	0.121	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.012	-0.002	2.158	-2.695	-1.152	3.500	-1.003	-4.040	-0.005
70	A	75	LEU	0	-0.018	-0.019	2.428	-3.985	-0.615	3.633	-1.326	-5.677	0.005
71	A	76	LYS	1	0.776	0.862	5.399	1.368	1.502	-0.001	-0.003	-0.130	0.000
72	A	77	HIS	0	-0.061	-0.040	6.376	0.208	0.208	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.098	-0.028	2.442	-1.089	-0.336	1.271	-0.336	-1.688	-0.002
74	A	79	LYS	1	0.950	0.966	5.912	0.625	0.625	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.052	7.451	0.056	0.056	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.830	-0.901	8.735	0.055	0.055	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.010	0.010	8.795	0.060	0.060	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.008	2.995	-0.791	0.047	0.223	-0.171	-0.890	-0.001
79	A	84	ILE	0	-0.059	-0.017	2.029	-4.958	-2.090	6.527	-1.941	-7.454	0.011
80	A	85	GLY	0	0.082	0.049	4.610	-1.109	-0.881	-0.001	-0.015	-0.213	0.000
81	A	86	LEU	0	-0.064	-0.021	3.455	-0.349	0.078	0.013	-0.081	-0.359	-0.001
82	A	87	LEU	0	0.001	-0.010	5.663	0.343	0.343	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.911	6.028	-1.174	-1.174	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.027	0.004	5.445	-0.949	-0.949	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	-0.003	7.288	0.453	0.453	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.012	-0.036	9.734	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.003	12.573	0.051	0.051	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.063	0.000	15.784	0.077	0.077	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.944	0.951	17.585	0.361	0.361	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.010	0.005	20.381	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.064	0.025	17.544	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.922	-0.969	19.383	-0.184	-0.184	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.892	-0.942	20.057	-0.367	-0.367	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.097	-0.031	12.511	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.004	-0.027	15.318	0.099	0.099	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.971	-0.973	12.397	-0.776	-0.776	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.031	0.013	7.363	0.044	0.044	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.002	0.004	6.644	0.007	0.007	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.014	2.121	-1.150	-1.379	4.704	-1.470	-3.005	0.007
100	A	105	VAL	0	0.015	0.016	2.536	-2.657	-1.357	2.312	-0.951	-2.660	-0.013
101	A	106	THR	0	0.002	-0.014	2.756	-0.601	0.848	2.529	-0.515	-3.463	0.002
102	A	107	HIS	0	0.101	0.039	4.238	-0.609	-0.403	0.000	-0.007	-0.199	0.000
103	A	108	LEU	0	-0.087	-0.034	5.758	0.437	0.437	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.017	-0.004	6.185	0.214	0.214	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.084	-0.033	7.018	-0.080	-0.080	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.077	0.042	8.844	0.007	0.007	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.861	-0.924	8.280	0.050	0.050	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.073	0.027	10.156	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.003	-0.008	11.903	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.151	-0.073	12.135	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.066	0.038	14.713	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.021	0.002	16.854	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.884	0.952	15.186	0.043	0.043	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.066	-0.037	18.897	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.058	0.031	20.798	0.003	0.003	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.931	0.968	22.691	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.004	0.015	19.541	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.012	-0.010	24.050	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.753	-0.887	23.575	0.092	0.092	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.845	-0.896	22.899	0.064	0.064	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.081	0.037	20.837	0.008	0.008	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.009	0.005	18.968	0.020	0.020	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.040	-0.022	18.041	0.017	0.017	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.070	0.043	17.557	0.016	0.016	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.011	-0.008	14.725	0.021	0.021	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.025	-0.029	13.284	0.039	0.039	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.017	-0.015	13.305	0.012	0.012	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	-0.007	11.697	0.009	0.009	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.034	-0.007	8.341	0.006	0.006	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	0.002	8.728	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.790	0.885	11.021	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	-0.001	7.258	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.042	5.918	-0.172	-0.172	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.865	0.925	7.575	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.044	0.038	5.614	0.017	0.017	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.002	2.458	-1.547	-0.353	0.949	-0.324	-1.819	-0.004
137	A	142	HIS	0	-0.089	-0.076	5.746	0.163	0.163	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.070	-0.026	8.207	0.080	0.080	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.014	0.011	7.056	0.018	0.018	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.953	-0.976	9.168	0.467	0.467	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.054	-0.014	2.851	-0.396	0.270	0.206	-0.131	-0.740	0.000
142	A	147	ILE	0	-0.042	-0.035	5.756	-0.233	-0.233	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.027	-0.028	2.577	-1.474	0.213	1.411	-0.668	-2.430	-0.001
144	A	149	ARG	1	0.881	0.927	3.975	-2.196	-1.984	0.000	0.011	-0.223	0.000
145	A	150	ASP	-1	-0.897	-0.954	5.971	0.149	0.149	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.022	0.033	5.449	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.942	0.960	7.690	-0.155	-0.155	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.061	0.029	9.219	0.106	0.106	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.031	-0.013	8.326	0.105	0.105	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.038	-0.025	5.286	-0.566	-0.566	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.025	-0.003	5.897	0.691	0.691	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.005	0.001	6.723	-0.284	-0.284	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.002	-0.014	8.671	0.017	0.017	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.033	-0.011	12.307	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.895	-0.969	14.167	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.950	-0.955	17.566	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.084	-0.059	16.942	0.009	0.009	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.863	-0.905	14.224	0.092	0.092	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.024	-0.011	8.716	0.064	0.064	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.834	0.908	6.520	-0.533	-0.533	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.017	-0.009	2.381	-0.213	-0.108	1.328	-0.233	-1.200	-0.001
162	A	167	LEU	0	-0.022	-0.006	2.300	-4.232	-0.563	2.856	-1.987	-4.539	0.012
163	A	168	ASP	-1	-0.868	-0.953	1.889	-13.523	-11.375	10.662	-4.068	-8.742	0.026
164	A	169	PHE	0	0.025	0.017	1.979	-18.107	-12.648	9.356	-5.449	-9.366	-0.026
165	A	170	GLY	0	0.037	0.033	2.831	-1.486	-2.190	0.192	1.987	-1.474	-0.002
166	A	171	LEU	0	-0.078	-0.051	3.628	-0.749	0.130	0.009	-0.247	-0.642	-0.002
167	A	172	ALA	0	-0.002	-0.002	6.293	0.546	0.546	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.890	0.926	7.020	-0.660	-0.660	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.066	-0.011	8.461	0.229	0.229	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.025	-0.015	10.685	0.128	0.128	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.864	-0.938	13.451	0.468	0.468	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.970	-0.973	16.884	0.088	0.088	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.799	-0.910	12.105	0.052	0.052	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.054	0.006	12.458	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.041	-0.025	17.010	0.010	0.010	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.033	0.022	20.549	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	-0.009	22.411	0.013	0.013	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.010	17.825	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.068	0.023	15.229	0.031	0.031	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.115	-0.075	13.191	0.026	0.026	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.846	0.886	14.091	-0.153	-0.153	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.050	-0.009	16.391	0.024	0.024	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.034	-0.059	12.588	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.908	0.983	9.600	-0.729	-0.729	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.042	0.024	13.554	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.019	0.014	15.518	0.032	0.032	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.755	-0.878	15.915	0.451	0.451	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.006	-0.003	11.077	0.036	0.036	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.067	-0.016	15.423	0.015	0.015	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.027	-0.026	17.376	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.044	-0.010	15.856	0.044	0.044	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.004	-0.005	18.559	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.011	-0.015	18.728	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.001	0.004	16.624	0.084	0.084	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.017	0.020	10.494	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.077	0.032	12.857	0.039	0.039	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.062	0.021	9.202	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.048	0.014	10.397	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.067	-0.032	9.605	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.680	-0.821	6.707	0.716	0.716	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.000	9.955	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.001	0.005	13.018	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.012	-0.028	10.828	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	0.001	10.537	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.055	0.029	12.996	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.091	-0.040	15.205	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.006	10.829	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.005	0.022	15.216	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.007	-0.008	17.507	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.876	17.746	0.128	0.128	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.026	-0.024	15.689	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.020	0.005	19.830	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.062	-0.026	22.900	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.013	-0.003	22.657	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.860	0.918	23.169	-0.064	-0.064	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.020	0.021	19.052	0.006	0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.029	0.025	19.766	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.013	19.468	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	224	PRO	0	-0.015	-0.004	21.180	0.015	0.015	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.026	0.005	22.385	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.072	-0.071	23.494	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.832	-0.915	23.947	0.171	0.171	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.077	0.028	18.498	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.026	-0.002	23.225	0.006	0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.840	-0.911	26.487	0.136	0.136	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.016	18.063	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.008	0.002	23.472	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.951	0.980	24.467	-0.160	-0.160	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.015	0.000	24.784	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.002	0.008	20.056	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.018	-0.023	24.272	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.922	0.968	27.132	-0.133	-0.133	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	0.010	23.966	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.025	-0.022	23.159	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.005	0.018	26.627	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.008	-0.008	27.744	0.011	0.011	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	0.009	26.800	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.033	28.601	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.016	30.203	0.011	0.011	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.884	-0.941	28.490	0.199	0.199	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.041	0.037	23.066	0.008	0.008	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.022	0.011	26.458	0.017	0.017	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.917	0.956	28.343	-0.186	-0.186	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.768	0.851	23.827	-0.259	-0.259	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.041	0.006	23.733	0.032	0.032	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.036	0.020	22.642	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.015	0.021	22.848	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.902	-0.974	24.770	0.226	0.226	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.021	-0.002	26.333	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.007	0.009	24.275	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.890	0.944	26.438	-0.284	-0.284	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.015	-0.003	29.006	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.068	0.036	27.913	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.005	0.008	26.139	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.038	-0.036	29.795	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.095	-0.039	33.021	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.054	-0.022	29.305	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.012	33.749	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.019	-0.013	34.089	0.005	0.005	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.012	-0.004	30.742	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.005	0.010	32.582	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.862	0.924	27.622	-0.132	-0.132	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.007	30.019	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.003	30.576	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.118	0.034	23.645	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.032	0.031	29.008	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.051	-0.029	31.187	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.065	-0.017	27.109	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.018	-0.024	23.629	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.025	0.010	28.309	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.013	30.713	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.004	0.012	26.305	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.021	0.007	26.123	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	0.003	27.098	0.008	0.008	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.001	25.409	0.006	0.006	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.047	0.024	22.908	0.008	0.008	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.035	-0.015	23.171	0.012	0.012	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.774	-0.843	25.084	0.123	0.123	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.007	0.005	18.101	0.010	0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.030	-0.005	19.418	0.015	0.015	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.896	-0.945	21.593	0.137	0.137	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.822	0.889	21.518	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.016	15.115	0.015	0.015	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.053	-0.019	18.424	0.026	0.026	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.006	0.010	20.134	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.004	-0.006	20.422	0.025	0.025	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.858	-0.933	20.938	0.293	0.293	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.027	0.012	16.671	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.805	-0.875	18.054	0.312	0.312	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.762	0.851	20.437	-0.216	-0.216	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.686	0.842	15.302	-0.373	-0.373	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.019	17.218	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.055	0.005	14.594	0.015	0.015	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.050	0.017	11.401	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.007	13.524	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.005	0.002	15.847	0.000	0.000	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.013	15.842	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	-0.002	13.462	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.036	17.486	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.122	-0.074	20.416	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.033	0.002	22.275	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.078	19.955	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.018	0.005	17.243	0.003	0.003	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	0.004	21.367	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.051	-0.033	24.063	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.050	-0.054	19.081	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.119	-0.070	19.038	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.791	-0.887	19.581	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.075	-0.031	19.577	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.996	-0.990	19.974	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.892	-0.945	17.821	-0.040	-0.040	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.796	-0.869	14.836	0.060	0.060	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.017	0.030	12.605	0.009	0.009	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.027	-0.025	11.610	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.005	-0.014	8.264	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.899	-0.938	10.382	-0.154	-0.154	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.009	11.070	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.050	0.033	6.395	-0.142	-0.142	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.791	-0.828	10.832	0.476	0.476	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.014	0.013	8.612	0.225	0.225	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.050	-0.073	10.930	0.200	0.200	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.034	-0.020	6.202	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.692	-0.808	6.221	3.974	3.974	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.074	-0.018	10.367	0.116	0.116	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.934	0.976	12.935	-0.640	-0.640	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.956	-0.977	13.230	0.920	0.920	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.001	-0.004	13.413	-0.119	-0.119	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	0.003	14.848	0.094	0.094	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.038	-0.029	13.292	0.045	0.045	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.864	-0.947	13.887	0.027	0.027	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.873	-0.920	16.121	0.270	0.270	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.009	10.301	0.070	0.070	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.915	0.980	11.728	0.055	0.055	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.038	0.010	13.277	-0.158	-0.158	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.001	0.007	12.716	-0.054	-0.054	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.048	-0.042	9.505	-0.133	-0.133	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.031	0.001	11.743	-0.220	-0.220	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.862	-0.923	15.095	-0.303	-0.303	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.887	-0.927	11.466	-0.637	-0.637	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.052	-0.027	10.445	-0.180	-0.180	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.051	-0.017	12.197	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.030	15.193	0.015	0.015	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.038	-0.008	8.953	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.032	-0.014	12.747	0.076	0.076	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.042	11.517	-0.053	-0.053	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.946	10.577	-0.488	-0.488	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:355:437)