FMO DATABASE

FMODB ID: PGY1P

Calculation Name: 3HEG-A-Xray9

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: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

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	-5727909.575272
FMO2-HF: Nuclear repulsion	5586951.061281
FMO2-HF: Total energy	-140958.513991
FMO2-MP2: Total energy	-141368.99387

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.
-152.200	-110.739	94.229	-41.744	-93.952	-0.040

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.
-152.2	-110.739	94.229	-41.744	-93.952	0.04

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 : 0.040 / q_NPA : -0.015

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	0.898	17.623	0.416	0.416	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.040	0.043	20.503	-0.021	-0.021	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.090	0.036	15.187	0.013	0.013	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.029	-0.056	16.628	0.069	0.069	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.955	0.978	18.239	0.057	0.057	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.014	0.001	16.262	0.094	0.094	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.917	-0.960	17.553	0.532	0.532	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.041	-0.005	12.630	0.060	0.060	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.087	0.026	12.929	0.431	0.431	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.903	0.952	15.389	-0.463	-0.463	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.048	0.006	12.737	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.008	0.002	15.750	0.059	0.059	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.032	-0.044	7.951	-0.236	-0.236	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.914	-0.969	14.705	-0.165	-0.165	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.003	0.002	12.090	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.012	13.708	0.021	0.021	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.848	-0.944	16.307	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.796	0.896	13.713	0.519	0.519	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.028	-0.034	11.547	0.037	0.037	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.064	0.069	14.519	0.060	0.060	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.057	-0.030	13.426	0.069	0.069	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.003	0.008	11.286	0.077	0.077	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.022	-0.009	9.645	-0.099	-0.099	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.020	-0.001	8.281	0.490	0.490	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.022	0.011	2.822	-2.985	-1.471	1.482	-0.784	-2.211	0.008
26	A	31	GLY	0	-0.046	-0.002	3.785	1.752	2.592	0.013	-0.167	-0.686	0.000
27	A	32	SER	0	-0.052	-0.017	4.342	-2.939	-2.838	0.001	-0.043	-0.059	0.000
28	A	33	GLY	0	0.031	-0.010	5.234	-0.868	-0.868	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.057	0.046	2.335	-2.676	-2.299	3.063	-1.214	-2.226	0.013
30	A	35	TYR	0	0.004	-0.007	2.811	-7.159	-3.128	1.656	-1.317	-4.371	0.014
31	A	36	GLY	0	-0.004	-0.011	4.887	-1.433	-1.316	-0.001	-0.010	-0.106	0.000
32	A	37	SER	0	-0.055	-0.014	6.973	-0.827	-0.827	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.024	0.014	2.023	-2.004	-1.033	3.543	-1.046	-3.468	0.009
34	A	39	CYS	0	-0.019	-0.001	5.180	-0.437	-0.252	-0.001	-0.008	-0.176	0.000
35	A	40	ALA	0	0.051	0.027	5.628	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.001	-0.005	6.708	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.023	-0.011	10.070	-0.209	-0.209	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.719	-0.850	11.735	-0.302	-0.302	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.055	-0.048	13.591	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.921	0.965	16.351	0.421	0.421	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.010	-0.011	13.459	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.021	0.004	15.974	0.010	0.010	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.013	0.015	10.993	0.015	0.015	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.957	0.973	8.395	0.277	0.277	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.004	-0.003	6.653	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.013	-0.006	3.114	-1.300	0.431	1.350	-0.873	-2.208	0.009
47	A	52	VAL	0	0.022	0.021	5.110	-1.201	-0.929	-0.001	-0.021	-0.251	0.000
48	A	53	LYS	1	0.878	0.949	2.551	5.914	9.269	1.703	-1.513	-3.544	0.017
49	A	54	LYS	1	0.905	0.972	4.967	-1.912	-1.803	-0.001	-0.005	-0.104	0.000
50	A	55	LEU	0	0.005	0.008	5.474	0.415	0.415	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.025	0.008	8.918	0.046	0.046	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.930	0.961	12.270	0.141	0.141	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.072	0.065	11.014	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.065	0.005	12.821	-0.252	-0.252	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.006	0.008	16.071	0.140	0.140	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.020	-0.004	16.776	0.088	0.088	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.041	16.736	-0.191	-0.191	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.003	0.007	12.676	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.106	-0.075	12.290	-0.399	-0.399	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.038	0.038	11.958	-0.547	-0.547	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.829	0.906	11.446	1.549	1.549	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.885	0.951	7.480	3.134	3.134	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.008	-0.009	7.466	-1.808	-1.808	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.028	8.453	-0.943	-0.943	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.812	0.885	5.410	4.812	4.812	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.808	-0.892	1.778	-64.702	-68.163	20.203	-8.460	-8.283	-0.108
67	A	72	LEU	0	-0.026	-0.019	5.064	-0.379	-0.263	-0.001	-0.002	-0.112	0.000
68	A	73	ARG	1	0.848	0.889	7.465	2.876	2.876	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.013	0.015	2.567	-2.574	-1.089	7.192	-1.751	-6.927	0.018
70	A	75	LEU	0	0.005	-0.020	2.081	-0.052	1.337	4.046	-1.187	-4.249	-0.003
71	A	76	LYS	1	0.745	0.816	6.151	3.812	3.812	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.042	-0.014	7.358	0.370	0.370	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.103	-0.027	3.215	0.505	1.821	0.285	-0.468	-1.134	0.003
74	A	79	LYS	1	0.945	0.966	6.386	0.290	0.290	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.096	0.054	7.498	0.244	0.244	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.873	-0.932	8.431	0.476	0.476	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.017	-0.018	8.572	-0.170	-0.170	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.018	2.565	-0.184	0.805	0.854	-0.632	-1.211	0.006
79	A	84	ILE	0	-0.086	-0.030	2.393	-7.642	-3.398	4.470	-2.223	-6.491	0.022
80	A	85	GLY	0	0.059	0.027	4.852	-0.234	-0.039	-0.001	-0.007	-0.187	0.000
81	A	86	LEU	0	-0.070	-0.042	5.002	-0.579	-0.579	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.011	-0.010	7.415	0.388	0.388	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.860	-0.921	8.481	-0.718	-0.718	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.014	8.125	-0.479	-0.479	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.011	0.005	9.813	0.278	0.278	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.003	11.524	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.000	-0.010	14.335	0.051	0.051	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.017	17.284	0.050	0.050	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.956	0.978	19.379	0.430	0.430	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.055	-0.035	22.333	0.004	0.004	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.085	0.036	19.809	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.917	-0.967	21.412	-0.710	-0.710	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.960	-0.971	21.498	-0.464	-0.464	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.039	-0.010	13.504	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.045	-0.026	17.230	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.920	-0.950	12.995	-0.679	-0.679	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.033	0.007	8.184	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.012	-0.010	7.819	0.214	0.214	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.005	-0.007	2.750	-1.313	-0.398	0.172	-0.203	-0.884	-0.001
100	A	105	VAL	0	-0.001	0.009	4.833	1.263	1.385	-0.001	-0.007	-0.115	0.000
101	A	106	THR	0	0.067	0.044	1.751	-0.918	-3.951	9.382	-2.147	-4.202	0.005
102	A	107	HIS	0	0.081	0.033	4.958	0.234	0.522	-0.001	-0.022	-0.266	0.000
103	A	108	LEU	0	-0.055	-0.032	2.540	-6.647	-3.187	0.920	-1.525	-2.855	-0.005
104	A	109	MET	0	-0.009	0.019	2.031	-4.970	-3.477	7.393	-2.586	-6.300	0.009
105	A	110	GLY	0	-0.026	-0.014	2.729	-5.627	-3.630	1.179	-1.065	-2.110	-0.017
106	A	111	ALA	0	0.011	0.005	3.621	-1.233	-0.762	0.012	-0.156	-0.327	-0.001
107	A	112	ASP	-1	-0.803	-0.913	5.986	0.983	0.983	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.045	0.006	7.142	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.028	0.008	10.251	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.048	-0.025	6.535	-0.225	-0.225	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.122	0.094	10.065	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.028	0.018	12.173	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.720	0.829	13.287	-0.529	-0.529	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.023	-0.002	12.330	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.053	-0.039	15.323	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.886	0.944	18.283	-0.347	-0.347	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.028	0.018	16.936	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.023	0.019	21.132	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.771	-0.879	23.079	0.397	0.397	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.796	-0.888	23.302	0.354	0.354	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.064	0.025	19.373	0.035	0.035	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.015	0.001	19.050	0.056	0.056	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.068	-0.061	18.242	0.074	0.074	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.039	17.098	0.090	0.090	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.013	-0.017	14.999	0.091	0.091	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.012	-0.019	13.481	0.177	0.177	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.045	-0.061	13.792	0.156	0.156	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.012	0.003	11.931	0.102	0.102	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.044	-0.017	8.391	0.283	0.283	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.005	-0.005	9.021	0.386	0.386	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.853	0.915	11.144	-0.591	-0.591	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.026	0.007	7.571	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.029	-0.030	5.839	0.518	0.518	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.837	0.919	7.673	-0.793	-0.793	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.057	0.039	5.950	-0.188	-0.188	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.001	0.016	3.004	-1.953	-0.103	0.360	-0.719	-1.491	0.005
137	A	142	HIS	0	-0.077	-0.061	5.998	-0.726	-0.726	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.072	-0.025	8.781	-0.463	-0.463	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.003	-0.006	7.446	-0.300	-0.300	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.955	-0.983	9.482	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.053	-0.005	3.093	-0.736	-0.488	1.035	-0.184	-1.099	0.001
142	A	147	ILE	0	-0.044	-0.037	5.612	0.237	0.320	-0.001	-0.013	-0.069	0.000
143	A	148	HIS	0	-0.029	-0.035	2.296	-4.181	-2.123	2.785	-1.521	-3.322	0.011
144	A	149	ARG	1	0.855	0.915	4.101	-0.974	-1.073	0.000	0.344	-0.245	0.000
145	A	150	ASP	-1	-0.818	-0.877	6.511	-0.494	-0.494	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.057	0.038	5.710	0.061	0.061	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.855	0.905	8.248	-0.978	-0.978	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.041	0.020	10.017	0.246	0.246	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.004	-0.008	8.719	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.026	-0.003	5.776	-0.133	-0.133	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.003	0.001	6.763	0.902	0.902	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.005	0.009	5.263	-0.479	-0.479	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.001	0.004	7.304	0.279	0.279	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.052	-0.032	9.070	-0.177	-0.177	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.958	-0.996	10.667	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.884	-0.934	13.452	0.109	0.109	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.112	-0.066	14.062	0.068	0.068	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.885	12.510	0.241	0.241	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.043	-0.021	8.975	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.820	0.908	6.270	-0.383	-0.383	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	0.000	2.473	-1.273	-0.346	1.066	-0.721	-1.272	0.009
162	A	167	LEU	0	-0.023	-0.007	2.530	-3.669	0.757	2.254	-1.924	-4.757	0.016
163	A	168	ASP	-1	-0.906	-0.959	1.906	-14.115	-13.430	11.052	-4.281	-7.456	0.030
164	A	169	PHE	0	-0.006	-0.009	2.420	-15.666	-10.077	6.766	-3.282	-9.073	-0.030
165	A	170	GLY	0	0.022	0.015	3.943	-2.633	-2.528	0.001	-0.001	-0.105	0.000
166	A	171	LEU	0	-0.092	-0.041	7.097	0.323	0.323	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.032	-0.015	9.832	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.749	0.850	8.376	-2.308	-2.308	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.010	0.000	13.773	-0.374	-0.374	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.074	-0.054	16.621	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.918	-0.962	18.086	0.744	0.744	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.735	-0.827	12.384	1.617	1.617	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.832	-0.885	13.995	0.996	0.996	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.059	-0.037	15.341	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.038	-0.033	9.542	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.027	-0.011	10.966	0.160	0.160	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.016	-0.010	11.928	-0.167	-0.167	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.064	0.013	10.911	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.049	-0.006	14.028	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.009	-0.039	11.533	0.023	0.023	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.874	0.942	14.329	-0.213	-0.213	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.031	-0.017	17.043	0.028	0.028	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.018	-0.023	13.363	0.021	0.021	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.892	0.956	9.972	0.202	0.202	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.060	0.026	14.292	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.042	0.019	16.160	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.840	-0.928	16.351	0.273	0.273	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.053	-0.038	12.116	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.089	-0.022	16.505	-0.069	-0.069	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.033	-0.002	19.080	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.037	0.011	18.884	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.050	0.004	17.494	0.040	0.040	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.037	-0.037	15.290	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.042	0.017	16.143	0.029	0.029	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.018	-0.004	10.938	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.102	0.054	13.630	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.011	9.615	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.018	0.005	10.659	0.194	0.194	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.051	-0.034	9.908	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.721	-0.830	7.043	2.462	2.462	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.005	-0.001	10.276	0.059	0.059	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.008	0.025	13.205	-0.078	-0.078	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.012	0.012	10.854	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.033	0.014	10.568	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.035	0.019	12.930	-0.098	-0.098	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.120	-0.066	15.489	-0.095	-0.095	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.014	0.002	11.031	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.009	15.504	-0.074	-0.074	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.019	-0.002	17.574	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.868	-0.917	17.361	0.624	0.624	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.046	-0.029	16.148	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.042	-0.004	20.112	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.056	-0.012	23.060	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.023	-0.001	21.077	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.868	0.911	21.492	-0.363	-0.363	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.026	19.348	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.046	0.032	20.235	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.004	20.005	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.011	0.007	21.686	0.002	0.002	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.010	-0.010	22.996	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.002	-0.007	23.616	0.032	0.032	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.924	-0.978	22.930	0.125	0.125	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.084	0.011	17.638	0.067	0.067	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.002	0.015	22.530	0.009	0.009	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.865	-0.939	26.160	0.221	0.221	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.053	0.017	20.376	0.009	0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.010	21.938	0.025	0.025	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.893	0.956	24.518	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.049	-0.016	25.073	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.013	0.017	20.245	0.006	0.006	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.013	-0.012	24.546	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.920	0.969	27.601	-0.211	-0.211	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.028	0.025	24.465	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.002	-0.003	23.734	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.018	0.015	27.170	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.004	0.002	28.338	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.013	-0.001	27.353	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.047	0.028	29.159	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.051	-0.007	30.896	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.927	-0.966	28.661	0.129	0.129	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.069	0.040	24.046	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.015	-0.022	27.510	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.907	0.954	30.065	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.802	0.915	24.688	-0.154	-0.154	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.007	0.022	25.329	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.034	0.042	25.818	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.034	0.016	26.639	0.003	0.003	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.817	-0.926	28.409	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.051	-0.040	30.379	0.022	0.022	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.048	-0.023	26.361	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.907	0.938	27.960	0.039	0.039	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.004	0.000	30.686	0.020	0.020	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.013	0.000	27.605	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.030	-0.007	26.117	0.012	0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.021	-0.008	30.406	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.042	-0.014	33.680	0.001	0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.056	-0.014	30.772	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.022	-0.016	34.260	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.028	0.023	34.735	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.039	-0.020	31.996	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.008	-0.012	33.185	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.945	0.997	27.711	-0.248	-0.248	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.053	-0.017	30.189	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.006	-0.006	30.710	0.018	0.018	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.081	0.023	23.507	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.030	0.021	29.035	0.008	0.008	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.032	-0.013	31.215	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.055	-0.017	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.022	-0.026	23.732	0.014	0.014	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	0.011	28.375	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.013	0.003	31.446	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.002	0.008	26.244	0.003	0.003	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.037	0.021	26.247	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.066	0.013	27.165	0.019	0.019	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.013	-0.012	25.791	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.027	22.807	0.026	0.026	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.018	23.270	0.025	0.025	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.809	-0.872	25.260	0.335	0.335	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.003	-0.011	18.243	0.009	0.009	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.036	0.016	19.651	0.027	0.027	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.919	-0.959	21.464	0.294	0.294	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.797	0.894	21.952	-0.352	-0.352	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.000	15.479	0.028	0.028	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.052	-0.023	18.271	0.014	0.014	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.005	0.010	20.554	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.007	-0.018	20.809	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.824	-0.932	21.775	0.176	0.176	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.018	0.015	17.139	0.015	0.015	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.817	-0.898	18.405	0.224	0.224	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.735	0.850	20.923	-0.187	-0.187	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.738	0.890	15.530	-0.447	-0.447	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.017	17.486	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	0.004	15.404	0.086	0.086	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.079	0.027	11.687	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.018	-0.002	13.781	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.013	-0.006	16.139	-0.052	-0.052	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.023	-0.014	15.856	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.007	0.001	13.943	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.021	0.039	17.791	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.077	-0.040	20.647	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	0.004	22.483	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.091	-0.072	20.302	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.007	-0.012	17.431	0.028	0.028	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	-0.008	21.559	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.039	-0.020	24.165	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.058	-0.068	19.401	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.105	-0.051	19.363	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.786	-0.892	19.983	0.264	0.264	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.098	-0.051	19.853	0.038	0.038	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.992	20.273	0.258	0.258	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.882	-0.922	17.920	0.378	0.378	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.793	-0.826	14.968	0.729	0.729	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.015	12.828	0.019	0.019	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.028	11.865	0.202	0.202	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.019	-0.019	8.810	-0.098	-0.098	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.936	10.922	-0.164	-0.164	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.037	-0.020	11.722	0.074	0.074	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.008	-0.002	7.357	-0.382	-0.382	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.829	-0.879	11.893	-0.989	-0.989	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.087	0.048	7.539	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.021	-0.030	11.962	-0.061	-0.061	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.010	0.000	8.442	0.096	0.096	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.712	-0.851	8.374	-3.162	-3.162	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.083	-0.025	12.773	0.059	0.059	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.926	0.973	16.040	1.185	1.185	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.943	16.732	-1.253	-1.253	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.014	-0.017	17.624	0.088	0.088	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.009	-0.013	19.910	-0.028	-0.028	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.031	-0.021	18.648	-0.134	-0.134	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.942	18.986	-1.043	-1.043	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.855	-0.922	20.300	-1.008	-1.008	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.009	14.426	-0.200	-0.200	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.873	0.932	15.765	0.835	0.835	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.022	0.007	16.958	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.001	0.012	15.840	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.033	-0.024	11.493	-0.369	-0.369	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.002	-0.008	13.921	-0.049	-0.049	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.840	-0.928	16.321	-1.194	-1.194	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.917	-0.917	12.537	-2.038	-2.038	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.013	0.005	11.584	-0.054	-0.054	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.030	-0.003	13.648	0.172	0.172	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.033	-0.025	16.501	0.066	0.066	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.017	0.003	10.931	-0.034	-0.034	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.028	-0.011	14.587	0.171	0.171	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.044	14.199	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.920	-0.946	12.610	-0.423	-0.423	0.000	0.000	0.000	0.000

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