FMO DATABASE

FMODB ID: X6QZP

Calculation Name: 3HEG-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{4-[({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-n-methylpyridine-2-carboxamide

ligand 3-letter code: BAX

PDB ID: 3HEG

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	-5761814.392026
FMO2-HF: Nuclear repulsion	5620855.242299
FMO2-HF: Total energy	-140959.149726
FMO2-MP2: Total energy	-141369.284273

3D Structure

Snapshot

Ligand structure

BAX

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.
-141.856	-104.267	94.229	-38.623	-93.199	-0.016

Interactive mode: IFIE and PIEDA for fragment #347(A:1:BAX)

Summations of interaction energy for fragment #347(A:1:BAX)

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.
-141.856	-104.267	94.229	-38.623	-93.199	0.016

Interaction energy analysis for fragmet #347(A:1:BAX)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.028

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	0.845	0.900	17.649	0.458	0.458	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.047	0.045	20.524	-0.017	-0.017	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.079	0.034	15.208	0.010	0.010	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.024	-0.057	16.597	0.075	0.075	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.952	0.978	18.259	0.055	0.055	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.016	0.002	16.352	0.102	0.102	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.918	-0.961	17.555	0.554	0.554	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.032	0.000	12.675	0.063	0.063	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.084	0.029	12.935	0.435	0.435	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.908	0.952	15.389	-0.486	-0.486	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.037	0.008	12.745	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.001	-0.002	15.758	0.058	0.058	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.043	-0.050	7.956	-0.246	-0.246	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.912	-0.968	14.675	-0.178	-0.178	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.006	0.001	12.120	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.012	13.716	0.031	0.031	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.843	-0.946	16.328	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.801	0.903	13.719	0.635	0.635	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.045	11.572	0.027	0.027	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.051	0.064	14.722	0.077	0.077	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.049	-0.031	13.531	0.068	0.068	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.004	0.013	11.390	0.079	0.079	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.017	-0.005	9.689	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.024	-0.001	8.171	0.522	0.522	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.005	-0.002	2.803	-1.964	-0.672	0.403	-0.428	-1.268	0.003
26	A	31	GLY	0	0.044	0.021	2.533	-0.457	0.293	4.114	-2.452	-2.412	0.014
27	A	32	SER	0	-0.034	-0.011	3.025	0.125	-3.567	0.009	4.216	-0.534	0.002
28	A	33	GLY	0	0.009	0.013	5.895	-1.537	-1.537	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.019	0.002	3.760	-1.988	-1.620	0.005	-0.092	-0.279	0.000
30	A	35	TYR	0	0.052	0.004	2.681	-4.142	-0.643	4.014	-1.667	-5.846	0.014
31	A	36	GLY	0	-0.044	-0.017	5.270	1.230	1.348	-0.001	-0.002	-0.116	0.000
32	A	37	SER	0	-0.006	-0.010	6.382	0.217	0.217	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.036	0.032	2.068	-2.188	-1.164	3.576	-1.053	-3.546	0.008
34	A	39	CYS	0	-0.041	-0.001	5.183	-0.299	-0.125	-0.001	-0.007	-0.167	0.000
35	A	40	ALA	0	0.043	0.026	5.729	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.005	-0.009	6.824	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.009	10.168	-0.230	-0.230	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.720	-0.853	11.736	-0.419	-0.419	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.056	-0.048	13.577	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.927	0.970	16.343	0.506	0.506	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.011	-0.010	13.509	0.014	0.014	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.015	0.005	15.891	0.013	0.013	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.013	11.008	0.016	0.016	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.962	0.975	8.452	0.399	0.399	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.006	-0.002	6.643	-0.330	-0.330	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	-0.007	3.119	-1.116	0.575	1.293	-0.824	-2.159	0.008
47	A	52	VAL	0	0.014	0.018	5.110	-1.315	-1.053	-0.001	-0.020	-0.241	0.000
48	A	53	LYS	1	0.872	0.952	2.549	5.543	8.737	1.626	-1.408	-3.412	0.015
49	A	54	LYS	1	0.933	0.983	4.982	-1.877	-1.772	-0.001	-0.004	-0.100	0.000
50	A	55	LEU	0	-0.006	0.001	5.513	0.515	0.515	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.011	0.000	8.924	0.088	0.088	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.937	0.963	12.273	0.069	0.069	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.069	0.064	11.028	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.070	0.008	12.829	-0.235	-0.235	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.005	0.009	16.029	0.138	0.138	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.022	-0.003	16.765	0.089	0.089	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.042	16.755	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.009	0.008	12.710	-0.247	-0.247	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.116	-0.077	12.310	-0.356	-0.356	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.038	0.034	11.976	-0.526	-0.526	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.855	0.935	11.464	1.471	1.471	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.881	0.948	7.504	2.842	2.842	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.001	-0.010	7.480	-1.771	-1.771	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.027	0.030	8.433	-0.975	-0.975	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.817	0.888	5.421	4.521	4.521	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.807	-0.885	1.737	-65.159	-70.138	23.104	-9.614	-8.511	-0.119
67	A	72	LEU	0	-0.023	-0.016	4.986	-0.533	-0.417	-0.001	-0.003	-0.112	0.000
68	A	73	ARG	1	0.857	0.910	7.475	2.868	2.868	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.012	0.014	2.577	-2.714	-1.242	7.156	-1.715	-6.913	0.017
70	A	75	LEU	0	-0.001	-0.023	2.121	-0.191	1.308	3.861	-1.133	-4.227	-0.003
71	A	76	LYS	1	0.768	0.854	6.188	3.802	3.802	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.037	-0.010	7.359	0.364	0.364	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.102	-0.027	3.237	0.457	1.754	0.283	-0.454	-1.126	0.003
74	A	79	LYS	1	0.935	0.965	6.386	0.423	0.423	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.102	0.055	7.511	0.225	0.225	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.874	-0.933	8.431	0.374	0.374	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	-0.016	8.572	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.017	2.583	-0.174	0.813	0.815	-0.612	-1.190	0.006
79	A	84	ILE	0	-0.082	-0.023	2.411	-7.798	-3.489	4.268	-2.180	-6.398	0.022
80	A	85	GLY	0	0.063	0.023	4.852	-0.242	-0.046	-0.001	-0.007	-0.188	0.000
81	A	86	LEU	0	-0.077	-0.042	5.014	-0.618	-0.618	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.004	-0.007	7.429	0.416	0.416	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.855	-0.914	8.503	-0.796	-0.796	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.018	0.006	8.142	-0.534	-0.534	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.003	0.006	9.833	0.307	0.307	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.014	-0.006	11.542	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.001	-0.009	14.353	0.047	0.047	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.019	17.314	0.051	0.051	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.954	0.975	19.396	0.431	0.431	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.053	-0.032	22.350	0.005	0.005	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.087	0.037	19.834	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.918	-0.971	21.429	-0.703	-0.703	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.958	-0.968	21.518	-0.466	-0.466	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.043	-0.013	13.524	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.053	-0.035	17.244	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.941	-0.961	13.005	-0.671	-0.671	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.038	0.007	8.207	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.015	-0.011	7.829	0.227	0.227	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.003	-0.004	2.773	-1.278	-0.395	0.155	-0.188	-0.850	-0.001
100	A	105	VAL	0	0.003	0.011	4.855	1.153	1.275	-0.001	-0.006	-0.114	0.000
101	A	106	THR	0	0.063	0.041	1.863	-1.546	-3.732	8.028	-1.850	-3.993	0.002
102	A	107	HIS	0	0.084	0.037	4.919	0.321	0.609	-0.001	-0.022	-0.266	0.000
103	A	108	LEU	0	-0.052	-0.032	2.618	-6.884	-3.387	0.853	-1.525	-2.825	-0.005
104	A	109	MET	0	-0.008	0.020	2.092	-5.054	-3.368	7.162	-2.545	-6.302	0.009
105	A	110	GLY	0	-0.026	-0.016	2.703	-6.316	-4.062	1.155	-1.197	-2.212	-0.019
106	A	111	ALA	0	0.010	0.006	3.701	-1.178	-0.758	0.010	-0.130	-0.300	-0.001
107	A	112	ASP	-1	-0.796	-0.913	5.963	0.870	0.870	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.035	0.000	7.147	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.028	0.009	10.164	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.071	-0.036	6.553	-0.258	-0.258	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.066	0.046	10.092	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.032	0.022	12.215	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.790	0.896	13.314	-0.531	-0.531	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.038	-0.015	12.567	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.019	-0.005	15.562	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.819	0.914	18.105	-0.341	-0.341	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.036	0.026	16.225	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.020	0.006	20.613	0.001	0.001	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.814	-0.909	23.166	0.368	0.368	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.808	-0.881	23.302	0.313	0.313	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.050	0.021	19.413	0.034	0.034	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.024	-0.008	19.051	0.051	0.051	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.058	-0.042	18.242	0.069	0.069	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.076	0.041	17.121	0.090	0.090	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.013	-0.015	14.979	0.083	0.083	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.014	-0.020	13.481	0.171	0.171	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.046	-0.066	13.792	0.150	0.150	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.009	0.001	11.941	0.094	0.094	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.012	8.391	0.270	0.270	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.001	-0.007	9.021	0.369	0.369	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.857	0.922	11.144	-0.515	-0.515	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.027	0.008	7.550	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.032	5.857	0.486	0.486	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.849	0.929	7.673	-0.729	-0.729	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.049	0.031	5.959	-0.168	-0.168	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.003	0.013	3.009	-1.937	-0.106	0.354	-0.706	-1.480	0.004
137	A	142	HIS	0	-0.076	-0.059	5.998	-0.682	-0.682	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.069	-0.026	8.781	-0.423	-0.423	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.002	-0.003	7.462	-0.279	-0.279	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.954	-0.983	9.482	-0.153	-0.153	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.057	-0.008	3.082	-0.717	-0.475	1.036	-0.185	-1.094	0.000
142	A	147	ILE	0	-0.039	-0.034	5.589	0.230	0.313	-0.001	-0.013	-0.070	0.000
143	A	148	HIS	0	-0.039	-0.038	2.354	-4.278	-2.060	2.545	-1.464	-3.299	0.010
144	A	149	ARG	1	0.853	0.914	4.101	-0.911	-1.006	0.000	0.340	-0.245	0.000
145	A	150	ASP	-1	-0.826	-0.884	6.511	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.035	5.739	0.127	0.127	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.849	0.916	8.248	-1.281	-1.281	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.038	0.016	10.017	0.265	0.265	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.024	0.005	8.647	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.032	-0.007	5.799	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.009	-0.002	6.763	0.936	0.936	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.002	0.009	5.305	-0.520	-0.520	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.001	0.004	7.326	0.316	0.316	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.047	-0.028	9.133	-0.192	-0.192	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.961	-0.997	10.679	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.936	13.540	0.036	0.036	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.111	-0.066	14.136	0.075	0.075	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.887	12.554	0.132	0.132	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.043	-0.022	8.983	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.827	0.908	6.281	-0.230	-0.230	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.011	0.005	2.507	-1.172	-0.233	0.963	-0.679	-1.222	0.008
162	A	167	LEU	0	-0.017	-0.005	2.534	-3.542	0.840	2.212	-1.883	-4.711	0.015
163	A	168	ASP	-1	-0.835	-0.919	1.922	-13.545	-12.662	10.576	-4.069	-7.390	0.030
164	A	169	PHE	0	0.017	-0.008	2.458	-14.471	-8.188	4.662	-3.037	-7.908	-0.026
165	A	170	GLY	0	0.010	0.025	4.048	-0.524	-0.347	0.000	-0.005	-0.173	0.000
166	A	171	LEU	0	-0.111	-0.084	6.931	0.359	0.359	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.045	0.043	7.197	0.266	0.266	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.841	0.907	9.196	0.240	0.240	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.035	0.036	12.316	-0.223	-0.223	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.059	-0.054	9.457	-0.154	-0.154	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.804	-0.893	11.957	1.174	1.174	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.803	-0.910	13.927	0.348	0.348	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.930	-0.972	16.057	0.433	0.433	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.080	-0.026	13.926	0.046	0.046	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.094	-0.050	16.949	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.001	0.018	15.269	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.039	-0.073	13.876	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.039	0.017	11.372	-0.071	-0.071	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.021	0.018	14.007	0.027	0.027	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.055	-0.072	11.559	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.781	0.889	14.339	-0.331	-0.331	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.042	-0.014	17.056	0.014	0.014	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.017	-0.022	13.382	0.017	0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.894	0.947	9.997	0.022	0.022	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.056	0.024	14.296	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.041	0.016	16.160	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.839	-0.928	16.381	0.297	0.297	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.065	-0.036	12.197	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.086	-0.017	16.505	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.027	0.001	19.098	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.036	0.008	18.906	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.046	0.006	17.473	0.035	0.035	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.045	-0.037	15.315	-0.055	-0.055	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.037	0.014	16.035	0.021	0.021	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.018	-0.001	10.945	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.093	0.047	13.644	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.074	0.011	9.617	0.010	0.010	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.017	0.003	10.659	0.193	0.193	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.040	-0.029	9.926	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.724	-0.836	7.043	2.386	2.386	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	-0.001	10.276	0.069	0.069	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.012	0.025	13.205	-0.081	-0.081	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.014	0.013	10.877	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.031	0.015	10.664	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.016	12.930	-0.098	-0.098	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.117	-0.063	15.489	-0.091	-0.091	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.005	0.009	11.040	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.010	15.504	-0.077	-0.077	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.017	-0.001	17.574	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.850	-0.912	17.333	0.647	0.647	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.015	-0.006	16.155	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.047	-0.009	20.112	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.049	-0.024	23.147	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.031	-0.005	21.072	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.892	0.925	21.486	-0.376	-0.376	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.048	0.036	19.299	0.008	0.008	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.019	0.019	20.215	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.005	20.014	-0.046	-0.046	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.022	0.014	21.686	0.008	0.008	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.009	-0.012	22.943	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.003	-0.005	23.639	0.035	0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.890	-0.959	22.951	0.181	0.181	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.077	0.007	17.662	0.056	0.056	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.011	0.009	22.547	0.004	0.004	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.872	-0.944	26.177	0.254	0.254	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.051	0.019	20.390	0.010	0.010	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.014	0.007	21.962	0.021	0.021	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.890	0.955	24.518	-0.161	-0.161	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.046	-0.015	25.089	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.009	0.014	20.283	0.002	0.002	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.014	24.546	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.920	0.972	27.601	-0.234	-0.234	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.024	0.022	24.485	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.002	-0.002	23.742	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.025	0.018	27.170	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.000	0.004	28.338	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.010	0.001	27.384	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.026	29.159	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.047	-0.009	30.896	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.929	-0.968	28.661	0.130	0.130	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.062	0.037	24.052	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.019	-0.025	27.510	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.907	0.955	30.065	-0.076	-0.076	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.812	0.924	24.695	-0.154	-0.154	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.006	0.021	25.336	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.029	0.033	25.833	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.038	0.016	26.668	0.002	0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.817	-0.927	28.409	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.048	-0.041	30.348	0.020	0.020	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.050	-0.019	26.387	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.911	0.948	27.960	0.021	0.021	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.009	-0.005	30.686	0.018	0.018	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.005	0.004	27.612	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.031	-0.008	26.136	0.011	0.011	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.022	-0.007	30.406	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.041	-0.013	33.672	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.052	-0.012	30.795	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.022	-0.016	34.260	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.023	0.021	34.735	0.004	0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.037	-0.019	32.002	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.014	-0.014	33.185	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.947	0.996	27.735	-0.247	-0.247	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.057	-0.019	30.197	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.004	-0.005	30.710	0.016	0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.077	0.021	23.513	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.028	0.019	29.035	0.008	0.008	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.035	-0.014	31.215	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.050	-0.012	27.343	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.031	-0.028	23.727	0.015	0.015	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.019	0.006	28.375	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.004	0.008	31.446	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.019	0.008	26.260	0.002	0.002	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.042	0.023	26.254	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.067	0.011	27.165	0.019	0.019	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.014	-0.011	25.808	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.024	22.831	0.024	0.024	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.044	-0.021	23.270	0.026	0.026	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.811	-0.877	25.260	0.321	0.321	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.002	-0.009	18.253	0.010	0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.037	0.015	19.663	0.029	0.029	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.926	-0.959	21.464	0.290	0.290	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.808	0.906	21.961	-0.335	-0.335	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.000	15.528	0.026	0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.041	-0.019	18.265	0.016	0.016	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.006	0.010	20.554	-0.055	-0.055	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.008	-0.018	20.809	0.020	0.020	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.834	-0.939	21.775	0.181	0.181	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.015	0.012	17.147	0.011	0.011	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.821	-0.904	18.405	0.220	0.220	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.746	0.857	20.923	-0.188	-0.188	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.740	0.896	15.552	-0.452	-0.452	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.005	0.016	17.496	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.035	0.000	15.397	0.086	0.086	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.026	11.704	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.023	0.001	13.781	-0.041	-0.041	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.020	-0.011	16.139	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.012	15.871	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.006	0.001	13.951	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.040	17.791	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.074	-0.043	20.662	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.024	0.001	22.483	0.004	0.004	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.089	-0.065	20.312	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.007	-0.011	17.474	0.026	0.026	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.022	-0.008	21.559	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.038	-0.019	24.165	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.056	-0.065	19.424	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.105	-0.057	19.377	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.781	-0.894	20.002	0.218	0.218	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.108	-0.054	19.853	0.034	0.034	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.990	20.273	0.213	0.213	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.883	-0.921	17.920	0.304	0.304	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.784	-0.817	14.971	0.661	0.661	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.011	12.833	0.019	0.019	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.029	11.872	0.193	0.193	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.019	-0.016	8.815	-0.092	-0.092	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.897	-0.933	10.922	-0.232	-0.232	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.036	-0.023	11.722	0.065	0.065	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.005	-0.003	7.430	-0.387	-0.387	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.833	-0.886	11.893	-1.004	-1.004	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.083	0.035	7.613	-0.090	-0.090	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.015	-0.026	11.966	-0.046	-0.046	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.017	0.001	8.453	0.096	0.096	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.713	-0.856	8.386	-3.021	-3.021	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.092	-0.040	12.785	0.071	0.071	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.926	0.971	16.059	1.165	1.165	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.920	-0.951	16.746	-1.184	-1.184	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.017	-0.016	17.594	0.082	0.082	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.012	-0.011	19.925	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.030	-0.020	18.666	-0.133	-0.133	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.945	18.960	-1.013	-1.013	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.851	-0.921	20.317	-0.980	-0.980	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.018	-0.009	14.417	-0.200	-0.200	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.882	0.942	15.696	0.809	0.809	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.024	0.008	16.975	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.006	0.014	15.820	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.033	-0.024	11.528	-0.371	-0.371	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.006	-0.009	13.941	-0.061	-0.061	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.833	-0.923	16.341	-1.204	-1.204	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.948	12.569	-2.064	-2.064	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.010	0.001	11.647	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.024	-0.001	13.669	0.156	0.156	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.032	16.522	0.079	0.079	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.019	0.002	10.951	-0.042	-0.042	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.011	14.608	0.175	0.175	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.088	-0.045	14.217	-0.046	-0.046	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.947	12.626	-0.511	-0.511	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1:BAX)