FMO DATABASE

FMODB ID: PL29P

Calculation Name: 3HUB-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(6-chloro-5-{[(2r,5s)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1h-indol-3-yl)-n,n-dimethyl-2-oxoacetamide

ligand 3-letter code: 469

PDB ID: 3HUB

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	469=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5777825.293046
FMO2-HF: Nuclear repulsion	5636828.666199
FMO2-HF: Total energy	-140996.626847
FMO2-MP2: Total energy	-141407.229032

3D Structure

Snapshot

Ligand structure

469

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.
-235.326	-191.369	61.717	-27.313	-78.358	0.047

Interactive mode: IFIE and PIEDA for fragment #347(A:361:469)

Summations of interaction energy for fragment #347(A:361:469)

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.
-235.326	-191.369	61.717	-27.313	-78.358	-0.047

Interaction energy analysis for fragmet #347(A:361:469)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.954 / q_NPA : 1.010

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	0.849	0.899	15.283	13.837	13.837	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.098	0.066	18.353	0.196	0.196	0.000	0.000	0.000	0.000
3	A	8	PHE	0	-0.001	0.020	13.299	-0.562	-0.562	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.035	13.959	0.872	0.872	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.847	0.906	16.174	12.472	12.472	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.042	0.011	13.684	0.581	0.581	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.977	-0.980	15.586	-15.749	-15.749	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.000	-0.017	11.159	-0.304	-0.304	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.018	-0.017	8.453	1.132	1.132	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.958	0.986	12.827	16.380	16.380	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.017	0.038	13.627	0.563	0.563	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.073	0.023	15.655	-0.374	-0.374	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.063	-0.021	6.896	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.795	-0.898	13.142	-13.036	-13.036	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.002	0.008	9.775	-0.832	-0.832	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.017	-0.002	11.055	1.274	1.274	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.865	-0.960	13.590	-13.755	-13.755	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.810	0.918	11.832	19.169	19.169	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.042	9.073	-0.662	-0.662	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.007	0.014	12.070	0.768	0.768	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.007	-0.022	9.851	-0.792	-0.792	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.014	0.012	8.716	-1.023	-1.023	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.008	0.007	5.380	1.668	1.668	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.005	-0.009	5.997	-2.677	-2.677	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.010	0.018	1.989	-1.447	-1.027	6.301	-1.444	-5.276	0.001
26	A	31	GLY	0	-0.007	-0.037	3.542	-5.238	-3.808	0.028	-0.542	-0.916	0.003
27	A	32	SER	0	-0.037	-0.024	4.834	-0.091	0.233	0.002	-0.039	-0.287	0.000
28	A	33	GLY	0	0.078	0.053	6.926	1.471	1.471	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.024	-0.004	5.324	0.643	0.643	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.000	-0.002	1.835	-15.310	-8.996	10.054	-4.121	-12.247	-0.037
31	A	36	GLY	0	0.056	0.039	4.031	-2.630	-2.212	0.001	-0.111	-0.308	0.000
32	A	37	SER	0	-0.003	-0.006	6.485	0.230	0.230	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.015	-0.020	2.115	-3.745	-3.452	4.709	-0.946	-4.056	-0.004
34	A	39	CYS	0	-0.057	-0.006	4.901	3.893	4.053	-0.001	-0.013	-0.146	0.000
35	A	40	ALA	0	0.020	0.021	3.212	-3.819	-3.358	0.026	-0.089	-0.397	0.000
36	A	41	ALA	0	0.008	0.006	5.315	2.200	2.252	-0.001	-0.004	-0.048	0.000
37	A	42	PHE	0	-0.013	-0.008	8.442	-0.470	-0.470	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.714	-0.844	10.293	-19.315	-19.315	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.047	-0.043	12.236	0.968	0.968	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.909	0.969	14.345	15.841	15.841	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.027	-0.038	12.146	0.602	0.602	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.023	0.024	15.097	0.440	0.440	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.010	0.012	9.840	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.963	0.984	5.909	21.261	21.261	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.003	-0.010	6.174	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.032	-0.022	2.429	-2.362	-1.650	3.258	-1.192	-2.776	0.000
47	A	52	VAL	0	0.011	-0.003	2.904	-5.861	-3.751	0.339	-0.913	-1.536	-0.009
48	A	53	LYS	1	0.842	0.911	2.666	40.114	42.767	1.700	-1.028	-3.325	0.005
49	A	54	LYS	1	0.866	0.950	4.276	22.293	22.471	0.004	-0.042	-0.140	0.000
50	A	55	LEU	0	0.000	-0.012	7.129	-0.501	-0.501	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.013	0.002	9.254	1.313	1.313	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.886	0.947	12.468	16.419	16.419	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.067	0.049	12.220	0.340	0.340	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.056	-0.006	14.021	0.353	0.353	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.011	0.011	17.573	0.565	0.565	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.005	-0.022	19.438	0.699	0.699	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.063	0.025	19.649	-0.518	-0.518	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.003	-0.004	17.582	-0.382	-0.382	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.024	-0.011	14.690	0.210	0.210	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.033	0.025	14.650	-0.975	-0.975	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.863	0.959	15.203	13.148	13.148	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.926	0.950	12.407	18.524	18.524	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	0.015	10.582	-1.866	-1.866	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.016	0.011	10.281	-0.859	-0.859	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.934	0.978	10.861	18.993	18.993	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.878	-0.927	4.758	-36.611	-36.479	-0.001	-0.005	-0.127	0.000
67	A	72	LEU	0	-0.004	-0.013	7.089	-1.195	-1.195	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.945	0.969	8.193	15.349	15.349	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.009	0.006	8.223	0.238	0.238	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.033	-0.018	2.760	-1.906	-0.489	0.456	-0.576	-1.296	0.002
71	A	76	LYS	1	0.795	0.893	6.632	17.016	17.016	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.040	-0.013	9.192	0.671	0.671	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.076	-0.022	8.154	1.158	1.158	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.917	0.963	9.500	15.405	15.405	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.105	0.050	11.418	0.149	0.149	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.857	-0.922	10.564	-18.179	-18.179	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	-0.005	9.700	-0.183	-0.183	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.008	0.000	8.314	-0.780	-0.780	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.092	-0.034	2.413	-2.645	-1.072	1.502	-0.526	-2.549	-0.002
80	A	85	GLY	0	0.126	0.066	5.552	1.159	1.159	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.069	-0.031	2.960	-5.048	-4.162	0.125	-0.285	-0.726	0.002
82	A	87	LEU	0	-0.021	-0.011	5.460	1.999	2.100	-0.001	-0.002	-0.097	0.000
83	A	88	ASP	-1	-0.844	-0.924	6.097	-18.207	-18.207	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.001	0.012	5.797	-2.713	-2.713	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	-0.006	7.790	1.817	1.817	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.018	-0.019	10.224	-0.773	-0.773	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.043	-0.018	12.999	0.414	0.414	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.035	0.010	15.688	0.726	0.726	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.923	0.937	18.220	11.354	11.354	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.007	0.000	21.094	0.335	0.335	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.083	0.047	19.727	-0.563	-0.563	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.914	-0.979	21.171	-10.871	-10.871	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.939	-0.954	20.527	-12.117	-12.117	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.075	-0.017	13.212	-0.687	-0.687	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.020	-0.020	17.039	0.448	0.448	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.943	-0.966	12.244	-18.012	-18.012	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.031	0.012	7.877	0.670	0.670	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.018	-0.005	6.763	-1.241	-1.241	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.022	0.017	2.703	0.341	2.034	0.762	-0.796	-1.659	0.005
100	A	105	VAL	0	0.001	0.009	2.591	-11.130	-8.851	0.843	-1.219	-1.904	-0.017
101	A	106	THR	0	0.012	-0.001	2.500	-2.212	1.374	4.408	-1.837	-6.157	0.004
102	A	107	HIS	0	0.089	0.036	4.441	-1.936	-1.499	0.001	-0.033	-0.404	0.000
103	A	108	LEU	0	-0.062	-0.026	2.665	-15.418	-9.550	1.513	-2.281	-5.101	-0.002
104	A	109	MET	0	-0.030	-0.023	2.094	-2.276	-1.926	4.657	-1.712	-3.293	0.019
105	A	110	GLY	0	-0.024	-0.033	1.875	-7.729	-10.575	12.803	-4.287	-5.671	0.032
106	A	111	ALA	0	0.047	0.038	3.138	-7.849	-5.346	1.669	0.602	-4.775	-0.005
107	A	112	ASP	-1	-0.867	-0.926	2.419	-48.221	-43.603	1.488	-1.437	-4.670	-0.016
108	A	113	LEU	0	0.086	0.038	3.881	2.701	2.958	0.015	-0.027	-0.245	0.000
109	A	114	ASN	0	0.047	-0.011	5.937	3.933	3.933	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.121	-0.062	2.490	-3.705	-1.921	2.421	-1.781	-2.424	-0.023
111	A	116	ILE	0	0.020	0.024	5.589	1.239	1.239	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.041	0.001	8.776	1.740	1.740	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.896	0.942	9.566	19.184	19.184	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.063	-0.028	11.264	1.030	1.030	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.007	0.002	14.067	1.383	1.383	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.917	0.966	15.967	10.658	10.658	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.003	0.019	14.033	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.013	-0.017	18.179	0.344	0.344	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.736	-0.853	20.648	-11.655	-11.655	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.862	-0.930	22.208	-11.343	-11.343	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.036	0.015	14.414	0.032	0.032	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.022	-0.025	17.273	-0.820	-0.820	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.004	0.013	18.296	-0.541	-0.541	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.054	0.030	15.107	-0.223	-0.223	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	0.000	11.717	-0.790	-0.790	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.028	-0.023	14.204	-0.778	-0.778	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.029	-0.032	16.583	-0.491	-0.491	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.029	-0.003	12.540	-0.749	-0.749	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.040	-0.012	11.735	-0.752	-0.752	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.015	13.682	-0.184	-0.184	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.865	0.941	14.938	15.540	15.540	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.010	0.001	12.575	0.120	0.120	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.057	-0.044	13.558	-0.233	-0.233	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.943	15.491	13.094	13.094	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.031	0.029	12.545	0.439	0.439	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.012	0.014	11.344	0.254	0.254	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.103	-0.060	14.811	0.910	0.910	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.046	-0.017	18.139	0.693	0.693	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.011	-0.004	15.670	0.565	0.565	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.946	-0.978	17.668	-12.872	-12.872	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.043	0.005	12.680	-0.360	-0.360	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.004	-0.016	16.251	0.244	0.244	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.075	-0.049	9.296	1.357	1.357	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.862	0.895	14.096	16.060	16.060	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.845	-0.911	12.881	-21.712	-21.712	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.039	0.033	11.038	-2.260	-2.260	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.808	0.914	9.731	25.342	25.342	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.088	0.021	8.907	-1.759	-1.759	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.001	5.303	-0.345	-0.345	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.065	-0.035	4.958	-8.608	-8.313	0.000	-0.012	-0.283	0.000
151	A	156	LEU	0	-0.033	-0.002	5.853	0.424	0.424	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.025	0.012	2.903	-2.384	-1.401	1.542	-0.546	-1.979	0.000
153	A	158	VAL	0	-0.035	-0.008	3.976	2.568	2.461	0.034	0.446	-0.373	0.000
154	A	159	ASN	0	-0.023	-0.015	6.457	-0.289	-0.289	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.920	-0.989	7.676	-18.429	-18.429	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.893	-0.923	10.870	-15.550	-15.550	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.149	-0.087	11.265	0.519	0.519	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.826	-0.879	10.478	-17.864	-17.864	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.026	8.191	-1.652	-1.652	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.848	0.907	4.826	26.022	26.022	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	-0.002	5.861	-2.942	-2.942	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.014	-0.013	2.485	-6.106	-3.815	1.060	-0.495	-2.856	-0.005
163	A	168	ASP	-1	-0.778	-0.899	5.417	-36.437	-36.437	0.000	0.000	0.000	0.000
164	A	169	PHE	0	-0.019	-0.012	5.702	3.451	3.451	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.061	0.016	9.876	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.081	-0.018	12.494	1.516	1.516	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.021	0.011	8.258	0.824	0.824	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.851	0.908	7.962	25.800	25.800	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.010	0.014	4.377	-0.652	-0.320	0.000	-0.020	-0.311	0.000
170	A	175	THR	0	-0.059	-0.057	8.003	3.688	3.688	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.905	-0.955	10.682	-19.078	-19.078	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.814	-0.885	8.914	-29.009	-29.009	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.918	-0.975	11.116	-22.435	-22.435	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.044	-0.017	8.313	1.959	1.959	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.015	-0.012	8.643	-1.419	-1.419	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.039	0.005	9.610	0.475	0.475	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.013	-0.009	12.078	1.077	1.077	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.030	0.023	8.788	-1.400	-1.400	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.047	0.015	9.139	-0.101	-0.101	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.031	-0.013	10.452	1.265	1.265	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.873	0.910	13.877	14.572	14.572	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.000	-0.010	14.611	0.197	0.197	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.041	-0.055	13.068	0.080	0.080	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.888	0.954	16.198	17.782	17.782	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.057	0.034	19.031	0.549	0.549	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.004	-0.006	22.083	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.720	-0.862	24.795	-12.052	-12.052	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.019	-0.008	19.649	0.012	0.012	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.079	-0.036	21.173	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.042	-0.026	24.093	0.185	0.185	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.048	-0.009	24.592	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	-0.006	26.194	0.419	0.419	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.055	-0.017	26.056	-0.202	-0.202	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.018	0.012	25.871	-0.490	-0.490	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.051	0.001	20.639	-0.403	-0.403	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.074	0.045	23.814	0.015	0.015	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.077	0.022	20.210	0.001	0.001	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.021	-0.012	20.587	-0.706	-0.706	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.028	-0.020	19.229	0.066	0.066	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.739	-0.863	16.868	-17.876	-17.876	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.001	0.006	17.574	-0.531	-0.531	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.008	0.012	20.026	0.468	0.468	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.007	-0.012	15.479	0.030	0.030	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.003	0.001	15.687	-0.439	-0.439	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.061	0.031	17.093	0.130	0.130	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.111	-0.047	17.633	0.391	0.391	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.012	-0.002	12.507	0.039	0.039	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.034	0.029	15.818	0.091	0.091	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.006	-0.007	18.358	0.407	0.407	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.885	13.441	-17.233	-17.233	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.034	-0.011	13.109	0.019	0.019	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.028	0.022	16.755	0.432	0.432	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.092	-0.058	20.144	0.449	0.449	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.002	0.012	17.366	0.481	0.481	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.916	0.960	17.013	11.252	11.252	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.037	0.026	15.454	0.160	0.160	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.012	0.015	17.868	0.647	0.647	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.023	19.987	0.687	0.687	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.012	0.017	19.025	-0.346	-0.346	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.030	-0.024	20.270	0.442	0.442	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.051	-0.061	20.956	-0.455	-0.455	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.885	-0.939	22.745	-11.225	-11.225	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.043	0.016	23.073	-0.466	-0.466	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.041	0.013	25.106	0.048	0.048	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.859	-0.893	25.235	-10.810	-10.810	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.080	0.025	20.242	-0.340	-0.340	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.003	0.008	24.587	0.094	0.094	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.927	0.968	27.566	9.919	9.919	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.009	23.937	0.306	0.306	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.004	0.007	23.633	0.157	0.157	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.015	27.177	0.219	0.219	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.941	0.976	29.909	9.552	9.552	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.013	0.012	25.740	0.203	0.203	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.026	-0.039	28.247	0.235	0.235	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.008	0.027	31.099	0.152	0.152	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.018	0.001	33.376	-0.185	-0.185	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.008	-0.004	34.206	0.056	0.056	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.028	0.022	35.809	0.217	0.217	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.009	38.836	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.921	-0.959	37.468	-8.079	-8.079	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.027	0.015	32.522	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.002	-0.003	36.571	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.917	0.948	38.836	7.287	7.287	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.789	0.874	33.827	9.164	9.164	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.079	-0.018	34.442	-0.246	-0.246	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.021	0.004	35.253	0.309	0.309	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.020	0.021	35.252	0.265	0.265	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.861	-0.940	37.111	-7.470	-7.470	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.036	0.019	36.622	0.023	0.023	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.009	0.001	34.933	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.940	0.973	36.829	7.504	7.504	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.014	-0.004	39.706	0.126	0.126	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.013	-0.001	34.368	0.121	0.121	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.029	0.015	34.875	0.027	0.027	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.028	38.481	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.103	-0.044	40.379	0.121	0.121	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.004	0.010	35.599	-0.037	-0.037	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.020	-0.001	39.421	0.242	0.242	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.029	-0.032	39.422	-0.295	-0.295	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.028	0.001	34.498	0.072	0.072	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.010	0.011	37.803	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.891	0.942	32.392	8.895	8.895	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.031	0.001	30.632	0.213	0.213	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	-0.019	33.239	-0.199	-0.199	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.076	0.034	26.901	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.040	0.030	29.795	-0.229	-0.229	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.034	31.807	0.025	0.025	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.043	-0.010	26.416	0.015	0.015	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.041	-0.027	23.251	-0.285	-0.285	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.004	0.005	27.402	0.097	0.097	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.025	-0.019	28.473	-0.161	-0.161	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.024	0.004	26.230	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.022	-0.006	27.059	0.623	0.623	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.012	28.654	-0.186	-0.186	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.030	0.012	28.544	0.010	0.010	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.042	0.028	24.516	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.010	-0.009	25.808	-0.248	-0.248	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.863	-0.914	28.154	-9.477	-9.477	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.025	0.011	22.455	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.012	-0.022	21.953	-0.157	-0.157	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.869	-0.939	25.330	-9.432	-9.432	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.886	0.953	27.576	9.612	9.612	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.015	0.004	20.838	-0.209	-0.209	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.005	21.993	-0.209	-0.209	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.001	0.009	25.628	0.456	0.456	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.034	0.004	27.687	-0.287	-0.287	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.835	-0.914	29.091	-9.580	-9.580	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.060	0.022	26.530	0.082	0.082	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.845	-0.893	27.987	-9.995	-9.995	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.811	0.895	30.432	8.967	8.967	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.703	0.870	23.858	11.972	11.972	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.012	0.020	24.333	0.096	0.096	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	0.004	24.144	-0.523	-0.523	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.018	19.421	0.094	0.094	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.019	0.011	21.497	0.020	0.020	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.000	-0.013	23.571	0.154	0.154	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.004	22.370	0.246	0.246	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	-0.009	18.933	0.099	0.099	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.042	23.024	0.145	0.145	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.124	-0.074	26.055	0.283	0.283	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	0.002	26.994	-0.144	-0.144	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.107	-0.093	21.464	-0.132	-0.132	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.003	20.271	-0.303	-0.303	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	0.004	24.500	-0.113	-0.113	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.095	-0.049	24.052	0.337	0.337	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.045	-0.044	20.745	-0.222	-0.222	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.103	-0.065	22.346	0.211	0.211	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.824	-0.911	22.848	-10.638	-10.638	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.088	-0.033	23.500	-0.331	-0.331	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.970	-0.983	25.646	-9.990	-9.990	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.890	-0.934	19.761	-13.738	-13.738	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.785	-0.858	19.443	-13.020	-13.020	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.015	0.003	17.799	0.301	0.301	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.049	-0.028	19.150	-0.415	-0.415	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.000	-0.012	16.069	-0.126	-0.126	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.902	-0.940	17.818	-12.272	-12.272	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.019	-0.014	17.782	-0.684	-0.684	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.075	-0.085	13.071	-0.273	-0.273	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.806	-0.868	17.448	-12.085	-12.085	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.006	-0.007	16.650	-0.578	-0.578	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.075	-0.073	17.970	0.004	0.004	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.022	0.006	18.455	0.174	0.174	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.839	-0.879	14.056	-17.544	-17.544	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.079	-0.063	17.300	-0.124	-0.124	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.925	0.974	19.716	12.761	12.761	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.928	-0.967	21.925	-11.880	-11.880	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.016	-0.008	21.069	0.398	0.398	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.027	0.011	23.851	-0.195	-0.195	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.010	-0.007	20.418	-0.340	-0.340	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.942	20.577	-11.738	-11.738	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.900	-0.948	22.052	-10.631	-10.631	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.024	-0.020	17.509	-0.463	-0.463	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.912	0.975	17.061	12.645	12.645	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.021	0.001	17.440	-0.187	-0.187	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.007	17.591	-0.130	-0.130	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.035	11.952	-0.677	-0.677	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.006	13.510	-0.545	-0.545	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.834	-0.921	15.755	-12.510	-12.510	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.895	-0.925	12.006	-15.689	-15.689	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.024	-0.014	10.698	-0.595	-0.595	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.054	-0.012	12.558	-0.093	-0.093	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.056	-0.055	15.460	0.132	0.132	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.004	8.984	-0.077	-0.077	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.013	12.852	0.665	0.665	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.090	-0.045	11.492	-0.572	-0.572	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.925	-0.949	10.433	-15.321	-15.321	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:469)