FMO DATABASE

FMODB ID: X6YZP

Calculation Name: 1WBT-A-Xray9

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: 2017-05-08

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. 1.20170327

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	-5759179.311491
FMO2-HF: Nuclear repulsion	5618758.065077
FMO2-HF: Total energy	-140421.246414
FMO2-MP2: Total energy	-140831.547512

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.
-118.279	-77.392	100.356	-38.740	-102.507	-0.039

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.
-118.279	-77.392	100.356	-38.74	-102.507	0.039

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 : 0.038 / q_NPA : 0.030

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	0.853	0.899	15.503	-0.119	-0.119	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.089	0.066	18.712	-0.032	-0.032	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.012	0.020	14.018	0.033	0.033	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.036	-0.043	14.225	-0.036	-0.036	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.931	0.961	16.135	-0.143	-0.143	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.022	15.272	0.022	0.022	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.955	-0.961	16.158	0.185	0.185	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.007	-0.021	12.100	0.015	0.015	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.013	0.003	12.809	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.912	0.949	15.687	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.005	0.032	12.135	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.001	-0.010	15.401	0.035	0.035	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.021	-0.003	6.934	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.889	-0.957	13.417	0.156	0.156	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.005	0.003	9.852	0.001	0.001	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.010	-0.008	11.563	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.885	-0.956	13.898	0.338	0.338	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.778	0.886	12.265	-0.356	-0.356	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.030	-0.049	9.120	0.096	0.096	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.021	0.037	12.080	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.009	-0.018	12.591	0.088	0.088	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.004	0.009	9.946	0.159	0.159	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.002	-0.011	10.121	-0.239	-0.239	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.025	-0.012	8.815	0.247	0.247	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.002	0.021	3.703	-0.258	0.072	0.003	-0.038	-0.295	0.000
26	A	31	GLY	0	0.019	-0.002	6.759	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.073	-0.036	6.848	0.176	0.176	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.047	0.026	8.368	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.021	-0.016	10.050	0.124	0.124	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.049	-0.074	8.098	0.101	0.101	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.044	0.018	7.133	0.090	0.090	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.017	-0.002	7.808	-0.374	-0.374	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.019	0.002	2.433	-1.153	0.461	1.534	-0.673	-2.475	0.001
34	A	39	CYS	0	-0.041	-0.001	5.069	-0.590	-0.460	-0.001	-0.009	-0.120	0.000
35	A	40	ALA	0	0.038	0.021	5.300	0.637	0.637	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.018	0.002	7.031	-0.672	-0.672	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.032	-0.011	9.394	0.393	0.393	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.704	-0.804	10.093	0.445	0.445	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.030	-0.023	11.981	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.862	0.930	14.628	-0.358	-0.358	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.034	-0.014	12.038	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.005	14.410	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.002	0.015	8.945	0.113	0.113	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.952	0.972	8.224	-2.513	-2.513	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.009	-0.001	5.538	0.358	0.358	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	-0.003	2.076	-1.464	-1.052	6.312	-2.192	-4.533	0.015
47	A	52	VAL	0	0.021	0.013	2.655	-4.812	-3.032	0.900	-0.982	-1.699	-0.015
48	A	53	LYS	1	0.833	0.873	2.562	-8.695	-2.313	5.452	-3.110	-8.724	0.041
49	A	54	LYS	1	0.864	0.950	4.362	-1.616	-1.323	0.008	-0.094	-0.206	0.001
50	A	55	LEU	0	0.027	0.005	5.967	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.018	-0.003	9.695	0.011	0.011	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.898	0.954	12.506	0.024	0.024	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.067	0.045	11.325	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.052	0.005	12.791	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.046	-0.019	15.612	0.014	0.014	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.020	-0.040	15.794	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.115	0.052	15.807	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.010	-0.002	12.200	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.008	0.014	11.450	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.074	0.051	10.806	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.835	0.939	10.738	0.477	0.477	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.899	0.947	6.195	0.395	0.395	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.008	-0.007	6.320	0.081	0.081	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.042	0.024	7.709	-0.193	-0.193	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.821	0.900	5.009	0.377	0.497	-0.001	-0.004	-0.116	0.000
66	A	71	GLU	-1	-0.803	-0.856	2.319	-18.855	-13.028	3.678	-3.665	-5.840	-0.030
67	A	72	LEU	0	-0.008	0.002	4.067	-1.444	-1.135	0.000	-0.028	-0.282	0.000
68	A	73	ARG	1	0.886	0.943	7.397	0.802	0.802	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.005	-0.011	2.566	-2.916	-0.272	0.641	-0.889	-2.397	0.007
70	A	75	LEU	0	-0.025	-0.017	2.027	-2.702	-1.650	6.712	-1.540	-6.224	0.010
71	A	76	LYS	1	0.757	0.865	5.842	0.993	0.993	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.032	-0.005	7.462	0.183	0.183	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.015	3.174	-1.914	-0.321	1.021	-0.622	-1.993	-0.001
74	A	79	LYS	1	0.947	0.965	6.123	0.638	0.638	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.090	0.032	6.769	0.049	0.049	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.836	-0.919	7.954	-0.092	-0.092	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.029	-0.011	7.605	0.137	0.137	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.012	2.132	-1.296	-1.013	1.547	-0.381	-1.449	-0.002
79	A	84	ILE	0	-0.053	-0.019	2.312	-2.837	-0.433	6.119	-1.681	-6.843	0.015
80	A	85	GLY	0	0.056	0.039	5.046	-0.764	-0.628	-0.001	-0.007	-0.128	0.000
81	A	86	LEU	0	-0.042	0.007	3.493	-0.093	0.354	0.006	-0.055	-0.398	0.000
82	A	87	LEU	0	-0.005	-0.010	5.485	0.193	0.193	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.904	6.128	0.193	0.193	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.013	5.824	-0.315	-0.315	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.019	-0.011	7.786	0.108	0.108	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.003	-0.030	10.357	0.045	0.045	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.009	13.238	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.057	0.003	16.277	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.920	0.935	18.485	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.024	-0.012	21.054	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.028	19.429	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.952	21.446	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.900	-0.931	21.216	0.009	0.009	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.049	-0.015	13.293	0.015	0.015	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.034	-0.036	17.250	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.934	-0.958	13.258	0.118	0.118	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.015	0.000	8.077	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.021	0.010	7.349	0.235	0.235	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.003	0.003	2.699	-2.360	-0.497	0.983	-0.748	-2.098	0.006
100	A	105	VAL	0	0.015	0.011	3.327	-0.945	0.654	0.105	-0.546	-1.157	-0.004
101	A	106	THR	0	-0.007	-0.032	2.362	-2.945	-1.344	4.729	-1.250	-5.080	0.000
102	A	107	HIS	0	0.101	0.043	4.268	0.311	0.956	0.001	-0.161	-0.485	0.000
103	A	108	LEU	0	-0.088	-0.042	2.077	-8.759	-6.926	6.659	-3.390	-5.102	-0.018
104	A	109	MET	0	0.028	0.014	1.879	-10.288	-17.245	19.812	-4.902	-7.954	0.036
105	A	110	GLY	0	-0.069	-0.032	3.133	-3.281	-3.030	0.066	0.316	-0.633	0.004
106	A	111	ALA	0	0.011	0.008	5.220	-0.793	-0.761	-0.001	-0.002	-0.030	0.000
107	A	112	ASP	-1	-0.800	-0.903	7.318	0.541	0.541	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.047	0.009	8.918	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.010	-0.004	11.434	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.007	-0.019	9.978	0.013	0.013	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.022	0.013	12.695	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.017	-0.007	14.999	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.885	0.938	16.589	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.082	-0.036	16.360	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.031	0.009	16.237	0.103	0.103	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.906	0.960	20.242	-0.227	-0.227	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.045	0.036	18.801	0.024	0.024	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.022	-0.012	22.920	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.733	-0.864	23.003	0.041	0.041	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.834	-0.891	22.371	0.130	0.130	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.069	0.038	20.230	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.014	-0.006	18.443	0.006	0.006	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.043	-0.027	17.632	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.073	0.042	16.427	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.006	-0.004	14.085	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.019	-0.028	12.683	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.050	-0.034	12.912	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.031	0.009	10.728	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.050	-0.015	7.810	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.001	-0.010	8.314	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.820	0.919	10.442	0.041	0.041	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.007	6.236	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.038	5.431	0.258	0.258	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.884	0.937	7.251	0.143	0.143	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.054	0.054	6.061	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.016	0.016	2.587	-3.444	-1.514	1.992	-1.033	-2.890	0.010
137	A	142	HIS	0	-0.077	-0.064	5.742	-0.511	-0.421	-0.001	-0.001	-0.088	0.000
138	A	143	SER	0	-0.081	-0.033	7.777	-0.086	-0.086	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.011	7.210	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.935	-0.972	8.576	-0.855	-0.855	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.058	-0.020	2.329	-1.287	-0.904	1.233	-0.310	-1.306	-0.003
142	A	147	ILE	0	-0.022	-0.024	4.773	0.377	0.509	-0.001	-0.017	-0.114	0.000
143	A	148	HIS	0	-0.026	-0.032	1.895	-3.456	-3.763	6.412	-1.838	-4.266	-0.010
144	A	149	ARG	1	0.845	0.917	3.201	3.107	2.737	0.025	0.649	-0.303	0.000
145	A	150	ASP	-1	-0.898	-0.962	5.713	-0.563	-0.563	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.024	0.029	4.914	0.130	0.130	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.933	0.963	7.467	0.782	0.782	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.067	0.026	9.322	0.018	0.018	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.022	-0.015	7.669	0.161	0.161	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.062	-0.023	5.720	-0.391	-0.391	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.000	0.000	6.092	0.052	0.052	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.021	0.006	5.794	0.154	0.154	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.036	-0.020	7.897	-0.389	-0.389	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.041	-0.016	10.008	0.145	0.145	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.934	-0.990	11.279	1.062	1.062	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.906	-0.932	14.607	0.581	0.581	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.122	-0.075	14.904	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.886	12.475	0.488	0.488	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.022	8.124	0.191	0.191	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.854	0.932	6.787	-0.281	-0.281	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.014	0.014	2.089	0.190	-0.372	2.828	-0.475	-1.791	-0.004
162	A	167	LEU	0	-0.048	-0.032	2.377	-7.735	-2.868	2.625	-2.157	-5.334	0.002
163	A	168	ASP	-1	-0.865	-0.943	1.971	-10.792	-9.825	10.195	-3.699	-7.463	0.027
164	A	169	PHE	0	-0.024	-0.011	2.572	-13.902	-7.091	8.729	-3.661	-11.879	-0.049
165	A	170	GLY	0	0.052	0.035	3.278	0.528	0.356	0.028	0.500	-0.355	0.000
166	A	171	LEU	0	-0.018	-0.002	3.569	-0.344	0.151	0.007	-0.045	-0.457	0.000
167	A	172	ALA	0	-0.029	0.001	6.683	0.332	0.332	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.927	0.962	10.224	0.397	0.397	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.084	0.040	10.773	0.030	0.030	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.078	-0.040	12.740	0.020	0.020	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.843	-0.927	16.407	-0.346	-0.346	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.960	-0.971	19.723	-0.266	-0.266	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.903	-0.942	13.315	-0.665	-0.665	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.020	-0.002	15.270	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.045	-0.034	18.552	0.030	0.030	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	0.018	21.485	0.003	0.003	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.025	-0.015	22.321	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.010	0.013	17.162	0.007	0.007	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.059	0.011	14.345	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.065	-0.027	13.962	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.838	0.899	14.144	0.241	0.241	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.055	-0.005	16.330	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.044	-0.056	12.435	0.014	0.014	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.903	0.982	10.099	0.719	0.719	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.042	0.025	12.965	0.056	0.056	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.024	0.006	14.888	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.765	-0.867	15.347	-0.426	-0.426	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.001	0.006	11.301	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.063	-0.016	15.456	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.044	-0.030	17.329	0.023	0.023	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.060	-0.025	18.235	0.034	0.034	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.028	-0.005	19.552	0.028	0.028	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.009	-0.016	18.449	0.029	0.029	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.013	0.015	17.297	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.011	0.013	10.159	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.053	12.652	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.108	0.034	8.619	-0.101	-0.101	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.005	-0.016	9.728	0.016	0.016	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.057	-0.032	8.705	0.064	0.064	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.700	-0.840	5.866	-1.241	-1.241	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.024	-0.005	8.878	0.079	0.079	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.006	12.109	0.058	0.058	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.009	9.801	0.009	0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.017	0.006	10.127	0.047	0.047	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.016	-0.007	12.493	0.050	0.050	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.063	-0.035	14.991	0.029	0.029	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.017	0.017	10.509	0.026	0.026	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.003	0.012	14.829	0.039	0.039	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.008	-0.010	16.870	0.029	0.029	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.831	-0.887	17.448	-0.068	-0.068	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.029	-0.019	15.370	0.031	0.031	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.040	0.000	19.269	0.020	0.020	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.055	-0.027	22.428	0.009	0.009	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.012	0.000	22.060	0.008	0.008	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.851	0.909	22.048	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.026	19.061	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.006	0.020	19.563	0.008	0.008	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.017	-0.020	18.834	0.008	0.008	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.008	0.010	20.797	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.019	0.005	22.135	0.013	0.013	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.019	-0.035	23.312	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.883	-0.944	24.168	-0.178	-0.178	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.019	19.793	0.025	0.025	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.005	0.001	23.073	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.865	-0.919	26.216	-0.137	-0.137	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.051	0.004	17.691	0.016	0.016	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.014	0.008	23.021	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.962	24.207	0.142	0.142	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.023	0.002	24.108	0.011	0.011	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.010	0.007	19.620	0.008	0.008	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.015	-0.020	23.668	0.008	0.008	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.950	0.981	26.523	0.097	0.097	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.011	0.002	23.204	0.011	0.011	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.020	22.367	0.008	0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.018	25.800	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.021	-0.010	27.144	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.004	-0.006	26.132	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.050	0.043	28.332	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.014	-0.038	29.854	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.929	-0.969	27.781	-0.177	-0.177	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.052	0.035	22.583	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.020	0.004	25.972	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.904	0.942	27.996	0.151	0.151	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.744	0.806	23.392	0.241	0.241	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.048	0.006	23.617	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.016	0.002	23.267	0.016	0.016	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.030	0.027	24.292	0.023	0.023	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.899	-0.958	26.129	-0.165	-0.165	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.017	-0.012	28.058	0.015	0.015	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.005	-0.010	24.969	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.923	0.965	26.911	0.204	0.204	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.024	-0.019	28.919	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.072	0.039	27.875	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.031	25.808	0.009	0.009	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.045	-0.024	29.930	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.074	-0.044	32.817	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.018	29.120	0.008	0.008	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.033	-0.013	33.537	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.019	-0.015	33.636	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.007	-0.005	30.068	0.010	0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.018	0.002	31.896	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.852	0.900	26.792	0.101	0.101	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.051	-0.005	29.255	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.002	-0.005	29.725	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.101	0.027	23.076	0.003	0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.038	0.038	28.478	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.061	-0.041	30.764	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.008	26.832	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.024	-0.019	23.217	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.010	0.005	27.667	0.005	0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.010	-0.006	30.070	0.007	0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.007	25.839	0.009	0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.031	-0.010	25.707	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.015	-0.008	26.773	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.010	25.015	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.021	22.594	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.020	-0.011	22.814	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.791	-0.841	24.763	-0.098	-0.098	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.000	-0.007	17.917	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.033	0.003	19.204	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.887	-0.926	20.899	-0.108	-0.108	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.806	0.875	21.082	0.092	0.092	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.004	0.037	16.335	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.037	-0.008	17.413	-0.033	-0.033	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.013	19.216	0.018	0.018	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.011	19.689	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.824	-0.896	20.211	-0.275	-0.275	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.035	0.014	16.161	0.018	0.018	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.794	-0.852	17.829	-0.299	-0.299	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.823	0.908	19.967	0.193	0.193	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.682	0.845	14.471	0.383	0.383	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.008	0.020	16.679	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.042	-0.002	14.343	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.062	0.014	11.127	0.021	0.021	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.028	0.009	13.209	0.022	0.022	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.011	0.000	15.370	0.017	0.017	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.016	-0.012	15.594	0.019	0.019	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.001	0.001	13.232	0.016	0.016	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.027	17.148	0.015	0.015	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.108	-0.051	20.154	0.013	0.013	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.004	22.026	0.009	0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.076	19.709	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.021	0.012	16.891	0.011	0.011	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.011	0.008	20.884	0.005	0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.097	-0.038	22.886	0.010	0.010	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.049	-0.071	18.293	0.018	0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.089	-0.045	18.393	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.822	-0.915	18.751	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.080	-0.028	18.662	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.978	-0.985	19.348	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.872	-0.928	16.662	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.872	14.049	-0.086	-0.086	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.000	0.012	11.965	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.050	-0.036	11.929	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.024	9.063	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.914	-0.946	11.197	-0.398	-0.398	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.026	12.005	-0.080	-0.080	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.018	0.016	7.490	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.870	-0.899	11.643	-0.556	-0.556	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.060	0.004	8.418	-0.249	-0.249	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.026	-0.026	12.356	0.033	0.033	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.044	-0.037	8.473	0.072	0.072	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.720	-0.873	9.017	-0.896	-0.896	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.065	-0.020	13.247	0.034	0.034	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.893	0.974	15.984	0.479	0.479	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.901	-0.950	16.709	-0.360	-0.360	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.027	16.696	0.011	0.011	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.010	-0.003	19.241	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.034	-0.025	17.543	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.886	-0.953	17.759	-0.192	-0.192	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.839	-0.918	19.497	-0.247	-0.247	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.013	13.550	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.882	0.966	14.764	0.100	0.100	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.042	0.018	16.533	0.002	0.002	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.004	0.016	14.594	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.057	-0.053	11.486	-0.057	-0.057	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.009	13.559	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.847	-0.924	15.805	-0.278	-0.278	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.891	-0.919	11.794	-0.672	-0.672	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.047	-0.019	11.158	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.017	12.746	0.030	0.030	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.036	-0.036	15.289	0.007	0.007	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.069	-0.024	9.135	-0.039	-0.039	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.014	-0.003	13.112	0.083	0.083	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.066	-0.037	11.580	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.933	-0.952	10.626	0.033	0.033	0.000	0.000	0.000	0.000

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