FMO DATABASE

FMODB ID: P26RP

Calculation Name: 1WBT-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-fluoro-5-morpholin-4-yl-n-[1-(2-pyridin-4-ylethyl)-1h-indol-6-yl]benzamide

ligand 3-letter code: WBT

PDB ID: 1WBT

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5759437.263982
FMO2-HF: Nuclear repulsion	5619015.742708
FMO2-HF: Total energy	-140421.521274
FMO2-MP2: Total energy	-140831.478461

3D Structure

Snapshot

Ligand structure

WBT

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.
-118.195	-76.042	97.394	-38.029	-101.519	-0.033

Interactive mode: IFIE and PIEDA for fragment #347(A:1355:WBT)

Summations of interaction energy for fragment #347(A:1355:WBT)

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.
-118.195	-76.042	97.394	-38.029	-101.519	0.033

Interaction energy analysis for fragmet #347(A:1355:WBT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.029

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	0.851	0.902	15.531	-0.129	-0.129	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.097	0.068	18.741	-0.032	-0.032	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.008	0.020	14.049	0.034	0.034	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.039	-0.049	14.233	-0.033	-0.033	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.936	0.966	16.150	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.027	0.007	14.805	0.010	0.010	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.948	-0.958	16.163	0.189	0.189	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.011	-0.007	12.131	0.011	0.011	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.008	-0.001	12.881	0.000	0.000	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.912	0.948	15.720	-0.154	-0.154	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.009	0.036	12.151	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.006	-0.012	15.414	0.034	0.034	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.037	0.005	6.945	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.894	-0.962	13.426	0.162	0.162	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	0.004	9.870	0.004	0.004	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.008	-0.008	11.579	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.886	-0.960	13.917	0.340	0.340	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.786	0.894	12.286	-0.372	-0.372	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.038	-0.057	9.147	0.097	0.097	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.013	0.034	12.094	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.003	-0.019	12.592	0.083	0.083	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.016	0.003	9.943	0.141	0.141	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.020	0.001	10.146	-0.218	-0.218	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.022	-0.008	8.839	0.243	0.243	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.022	3.715	-0.254	0.067	0.002	-0.035	-0.289	0.000
26	A	31	GLY	0	0.019	-0.003	6.816	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.073	-0.036	6.890	0.192	0.192	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.047	0.027	8.411	-0.151	-0.151	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.027	-0.015	10.092	0.126	0.126	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.035	-0.055	8.147	0.094	0.094	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.044	0.020	7.203	0.105	0.105	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.012	0.000	7.876	-0.388	-0.388	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.014	0.001	2.475	-1.104	0.561	1.369	-0.638	-2.397	0.002
34	A	39	CYS	0	-0.052	-0.005	5.091	-0.604	-0.475	-0.001	-0.010	-0.119	0.000
35	A	40	ALA	0	0.029	0.014	5.295	0.585	0.585	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.017	-0.001	7.058	-0.662	-0.662	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.030	-0.008	9.394	0.390	0.390	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.704	-0.805	10.117	0.458	0.458	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.031	-0.023	11.991	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.861	0.932	14.649	-0.368	-0.368	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.033	-0.018	12.103	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.006	14.413	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.003	0.015	8.991	0.114	0.114	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.956	0.974	8.235	-2.532	-2.532	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.004	-0.004	5.549	0.385	0.385	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	-0.001	2.079	-1.359	-0.904	6.135	-2.162	-4.428	0.014
47	A	52	VAL	0	0.018	0.010	2.665	-4.699	-2.955	0.855	-0.931	-1.668	-0.015
48	A	53	LYS	1	0.866	0.924	2.432	-8.553	-2.299	5.448	-3.037	-8.665	0.039
49	A	54	LYS	1	0.869	0.952	4.368	-1.618	-1.327	0.008	-0.096	-0.202	0.001
50	A	55	LEU	0	0.019	0.003	5.992	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.015	-0.003	9.695	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.901	0.956	12.564	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.064	0.045	11.336	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.056	0.010	12.818	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.040	-0.017	15.621	0.015	0.015	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.021	-0.046	15.728	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.114	0.052	15.807	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.011	-0.003	12.226	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.011	0.019	11.445	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.069	0.049	10.806	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.850	0.946	10.743	0.488	0.488	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.899	0.950	6.206	0.360	0.360	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	-0.015	6.320	0.088	0.088	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.042	0.026	7.709	-0.192	-0.192	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.821	0.902	5.006	0.393	0.513	-0.001	-0.004	-0.115	0.000
66	A	71	GLU	-1	-0.825	-0.901	2.332	-18.729	-12.648	3.658	-3.838	-5.901	-0.032
67	A	72	LEU	0	-0.008	0.002	4.067	-1.445	-1.136	0.000	-0.028	-0.282	0.000
68	A	73	ARG	1	0.882	0.940	7.397	0.812	0.812	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.001	-0.013	2.597	-2.873	-0.240	0.600	-0.875	-2.357	0.006
70	A	75	LEU	0	-0.025	-0.017	2.032	-2.753	-1.584	6.520	-1.510	-6.179	0.010
71	A	76	LYS	1	0.772	0.885	5.871	0.981	0.981	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.032	-0.004	7.475	0.184	0.184	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.019	3.163	-2.052	-0.474	1.039	-0.628	-1.989	-0.002
74	A	79	LYS	1	0.945	0.968	6.133	0.658	0.658	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.092	0.033	6.791	0.053	0.053	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.831	-0.918	7.954	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.031	-0.012	7.605	0.138	0.138	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.011	2.132	-1.296	-1.000	1.509	-0.370	-1.436	-0.002
79	A	84	ILE	0	-0.052	-0.018	2.386	-2.760	0.004	5.383	-1.562	-6.585	0.014
80	A	85	GLY	0	0.063	0.037	5.081	-0.801	-0.668	-0.001	-0.007	-0.126	0.000
81	A	86	LEU	0	-0.047	0.008	3.528	-0.037	0.397	0.005	-0.051	-0.387	0.000
82	A	87	LEU	0	-0.005	-0.007	5.511	0.164	0.164	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.831	-0.896	6.150	0.200	0.200	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.009	0.010	5.848	-0.296	-0.296	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.029	-0.010	7.808	0.099	0.099	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.003	-0.028	10.370	0.047	0.047	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	-0.011	13.251	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.056	0.005	16.289	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.921	0.936	18.500	-0.072	-0.072	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.023	-0.010	21.070	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.028	19.454	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.913	-0.953	21.457	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.900	-0.935	21.226	0.017	0.017	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.047	-0.014	13.301	0.017	0.017	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.041	17.253	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.935	-0.958	13.249	0.139	0.139	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	-0.002	8.094	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.019	0.009	7.347	0.235	0.235	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.003	0.003	2.715	-2.286	-0.472	0.898	-0.701	-2.010	0.005
100	A	105	VAL	0	0.008	0.007	3.367	-0.930	0.624	0.093	-0.518	-1.129	-0.004
101	A	106	THR	0	-0.001	-0.035	2.507	-3.045	-1.543	4.854	-1.249	-5.107	0.000
102	A	107	HIS	0	0.104	0.043	4.292	0.279	0.889	0.001	-0.142	-0.469	0.000
103	A	108	LEU	0	-0.094	-0.046	2.118	-8.728	-6.513	6.019	-3.208	-5.026	-0.015
104	A	109	MET	0	0.025	0.013	1.876	-10.372	-17.398	19.867	-4.845	-7.995	0.035
105	A	110	GLY	0	-0.059	-0.028	3.179	-3.182	-2.930	0.064	0.306	-0.622	0.004
106	A	111	ALA	0	-0.001	0.005	5.232	-0.796	-0.764	-0.001	-0.001	-0.029	0.000
107	A	112	ASP	-1	-0.793	-0.904	7.314	0.565	0.565	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.048	0.007	8.904	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.014	-0.002	11.445	-0.083	-0.083	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.003	-0.023	9.974	0.020	0.020	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.033	0.012	12.699	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.017	-0.007	14.992	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.889	0.943	16.591	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.092	-0.045	16.129	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.045	0.017	16.237	0.103	0.103	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.905	0.961	20.240	-0.229	-0.229	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.045	0.035	18.803	0.025	0.025	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.020	-0.010	22.911	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.733	-0.866	23.007	0.043	0.043	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.822	-0.888	22.373	0.133	0.133	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.062	0.032	20.217	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.007	18.441	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.046	-0.026	17.635	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.071	0.039	16.426	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.000	-0.002	14.080	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.016	-0.027	12.685	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.047	-0.031	12.923	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.028	0.010	10.736	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.045	-0.011	7.866	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.008	-0.012	8.330	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.827	0.923	10.467	0.034	0.034	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.007	6.236	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.045	-0.043	5.452	0.253	0.253	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.893	0.946	7.251	0.142	0.142	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.053	0.055	6.099	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.014	0.025	2.591	-3.547	-1.593	1.946	-1.028	-2.873	0.011
137	A	142	HIS	0	-0.075	-0.061	5.742	-0.522	-0.433	-0.001	-0.001	-0.087	0.000
138	A	143	SER	0	-0.081	-0.050	7.796	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.005	0.009	7.209	0.002	0.002	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.933	-0.972	8.584	-0.905	-0.905	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.052	-0.016	2.330	-1.334	-0.933	1.189	-0.307	-1.283	-0.003
142	A	147	ILE	0	-0.020	-0.023	4.779	0.417	0.547	-0.001	-0.017	-0.112	0.000
143	A	148	HIS	0	-0.026	-0.032	1.942	-3.715	-3.912	6.346	-1.880	-4.269	-0.011
144	A	149	ARG	1	0.840	0.915	3.215	3.153	2.796	0.023	0.633	-0.299	0.000
145	A	150	ASP	-1	-0.908	-0.966	5.698	-0.553	-0.553	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.023	0.026	4.972	0.136	0.136	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.937	0.964	7.471	0.779	0.779	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.060	0.023	9.332	0.022	0.022	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.004	-0.006	7.674	0.207	0.207	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.084	-0.031	5.725	-0.370	-0.370	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.007	0.002	6.116	0.044	0.044	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.017	0.006	5.802	0.154	0.154	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.034	-0.021	7.897	-0.395	-0.395	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.043	-0.014	10.050	0.141	0.141	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.934	-0.991	11.314	1.074	1.074	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.906	-0.932	14.607	0.595	0.595	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.117	-0.071	14.935	-0.117	-0.117	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.891	12.517	0.502	0.502	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.023	8.137	0.197	0.197	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.937	6.759	-0.334	-0.334	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.009	0.014	2.101	0.186	-0.305	2.714	-0.457	-1.766	-0.003
162	A	167	LEU	0	-0.045	-0.032	2.383	-7.760	-2.814	2.542	-2.174	-5.314	0.002
163	A	168	ASP	-1	-0.864	-0.941	1.996	-10.821	-9.597	9.650	-3.478	-7.396	0.026
164	A	169	PHE	0	-0.030	-0.013	2.568	-13.773	-6.947	8.629	-3.643	-11.813	-0.049
165	A	170	GLY	0	0.055	0.036	3.283	0.496	0.317	0.028	0.505	-0.353	0.000
166	A	171	LEU	0	-0.031	-0.009	3.638	-0.282	0.196	0.006	-0.042	-0.442	0.000
167	A	172	ALA	0	-0.025	-0.013	6.713	0.323	0.323	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.926	0.963	10.266	0.392	0.392	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.084	0.037	10.786	0.026	0.026	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.072	-0.037	12.740	0.017	0.017	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.843	-0.928	16.407	-0.348	-0.348	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.963	-0.970	19.723	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.895	-0.941	13.316	-0.660	-0.660	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.039	-0.008	15.246	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.043	-0.035	18.537	0.029	0.029	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	0.016	21.485	0.003	0.003	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.026	-0.015	22.324	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.008	0.014	17.170	0.008	0.008	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.058	0.010	14.350	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.059	-0.022	13.976	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.844	0.901	14.133	0.241	0.241	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.059	-0.010	16.324	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.038	-0.050	12.453	0.012	0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.908	0.984	10.109	0.736	0.736	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.044	0.028	12.992	0.058	0.058	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.003	14.905	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.763	-0.870	15.371	-0.440	-0.440	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.006	0.008	11.310	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.065	-0.015	15.464	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.050	-0.032	17.332	0.024	0.024	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.055	-0.021	18.302	0.034	0.034	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.021	-0.006	19.563	0.030	0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.017	18.456	0.031	0.031	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.015	0.015	17.279	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.014	0.013	10.157	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.095	0.077	12.659	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.103	0.031	8.639	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.028	-0.042	9.739	0.021	0.021	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.047	-0.026	8.739	0.068	0.068	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.701	-0.843	5.901	-1.269	-1.269	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.024	-0.004	8.909	0.084	0.084	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.006	0.008	12.144	0.063	0.063	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.011	9.844	0.010	0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.004	10.189	0.050	0.050	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.022	-0.008	12.532	0.051	0.051	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.068	-0.035	15.012	0.030	0.030	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.018	0.016	10.559	0.027	0.027	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.003	0.014	14.860	0.039	0.039	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.011	-0.011	16.909	0.029	0.029	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.833	-0.892	17.483	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.032	-0.019	15.405	0.031	0.031	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.042	-0.001	19.301	0.020	0.020	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.055	-0.027	22.488	0.010	0.010	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	0.004	22.059	0.008	0.008	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.849	0.909	22.057	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.034	0.027	19.096	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.003	0.017	19.595	0.007	0.007	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.016	-0.018	18.856	0.008	0.008	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.010	0.009	20.801	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.018	0.006	22.137	0.013	0.013	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.021	-0.032	23.308	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.875	-0.941	24.170	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.069	0.020	19.893	0.024	0.024	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.010	-0.001	23.071	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.860	-0.920	26.218	-0.139	-0.139	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	0.002	17.714	0.016	0.016	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.014	0.006	23.038	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.941	0.963	24.217	0.143	0.143	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.021	0.002	24.143	0.011	0.011	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.006	19.668	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.024	23.684	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.953	0.985	26.542	0.098	0.098	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.013	0.002	23.245	0.010	0.010	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.000	-0.021	22.403	0.009	0.009	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.016	0.025	25.825	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.026	-0.012	27.168	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.007	26.172	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.055	0.043	28.357	0.011	0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.018	-0.039	29.880	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.933	-0.973	27.794	-0.183	-0.183	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.050	0.033	22.617	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.020	0.004	25.997	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.910	0.945	28.017	0.156	0.156	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.762	0.840	23.467	0.249	0.249	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	0.006	23.643	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.017	0.002	23.238	0.017	0.017	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.033	0.028	24.303	0.023	0.023	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.901	-0.958	26.139	-0.168	-0.168	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.019	-0.013	28.060	0.015	0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.004	-0.007	24.998	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.921	0.961	26.920	0.209	0.209	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.027	-0.020	28.933	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.072	0.041	27.894	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.017	0.038	25.792	0.009	0.009	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.045	-0.024	29.944	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.073	-0.050	32.783	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.053	-0.018	29.150	0.008	0.008	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.030	-0.012	33.551	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.024	-0.019	33.658	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.004	-0.003	30.087	0.010	0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.021	0.002	31.921	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.868	0.922	26.811	0.103	0.103	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.057	-0.011	29.279	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.005	29.753	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.098	0.026	23.113	0.004	0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.045	0.039	28.506	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.065	-0.042	30.805	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.045	-0.008	26.889	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.019	23.250	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.009	0.004	27.704	0.005	0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.010	-0.006	30.106	0.007	0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.017	0.009	25.895	0.009	0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.042	-0.003	25.758	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.015	-0.010	26.819	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.010	25.036	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.021	22.622	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.024	-0.015	22.860	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.795	-0.856	24.796	-0.101	-0.101	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.003	-0.005	17.954	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.031	0.002	19.269	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.900	-0.939	20.931	-0.111	-0.111	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.816	0.890	21.131	0.095	0.095	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.003	0.038	16.369	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.035	-0.009	17.446	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.013	19.270	0.018	0.018	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.004	-0.011	19.719	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.832	-0.913	20.238	-0.285	-0.285	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.023	0.012	16.202	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.806	-0.873	17.838	-0.312	-0.312	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.830	0.911	19.976	0.198	0.198	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.687	0.854	14.557	0.395	0.395	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.007	0.019	16.721	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.043	-0.002	14.358	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.061	0.015	11.146	0.022	0.022	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.030	0.011	13.209	0.024	0.024	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.016	-0.005	15.370	0.017	0.017	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.012	15.608	0.020	0.020	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.002	0.003	13.260	0.016	0.016	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.029	17.171	0.015	0.015	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.110	-0.055	20.183	0.014	0.014	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.005	22.048	0.010	0.010	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.073	19.731	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.019	0.011	16.904	0.012	0.012	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.012	0.007	20.899	0.005	0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.102	-0.042	22.897	0.008	0.008	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.047	-0.066	18.326	0.018	0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.092	-0.047	18.435	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.813	-0.916	18.804	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.091	-0.032	18.683	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.985	19.373	-0.092	-0.092	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.872	-0.928	16.676	-0.030	-0.030	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.796	-0.872	14.069	-0.087	-0.087	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.001	0.009	11.992	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.046	-0.036	11.956	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.009	-0.018	9.076	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.913	-0.946	11.197	-0.408	-0.408	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.028	12.017	-0.089	-0.089	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.009	0.014	7.530	-0.097	-0.097	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.872	-0.905	11.655	-0.578	-0.578	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.056	0.002	8.410	-0.235	-0.235	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.018	-0.019	12.378	0.036	0.036	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.051	-0.041	8.483	0.081	0.081	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.723	-0.876	9.017	-0.921	-0.921	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.049	-0.014	13.247	0.026	0.026	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.884	0.967	16.024	0.491	0.491	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.903	-0.951	16.709	-0.363	-0.363	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.039	-0.028	16.685	0.010	0.010	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.008	-0.001	19.241	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.027	-0.021	17.541	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.891	-0.957	17.759	-0.184	-0.184	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.838	-0.919	19.497	-0.244	-0.244	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.012	13.537	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.883	0.968	14.764	0.090	0.090	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.040	0.016	16.533	0.003	0.003	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.007	0.019	14.600	-0.010	-0.010	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.059	-0.054	11.508	-0.055	-0.055	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.007	13.575	-0.027	-0.027	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.927	15.823	-0.271	-0.271	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.894	-0.926	11.829	-0.666	-0.666	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.052	-0.024	11.212	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.018	12.767	0.030	0.030	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.040	-0.040	15.317	0.006	0.006	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.070	-0.022	9.163	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.011	-0.004	13.142	0.082	0.082	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.070	-0.037	11.593	-0.058	-0.058	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.934	-0.953	10.655	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1355:WBT)