FMO DATABASE

FMODB ID: PL79X

Calculation Name: 3GCS-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 | octyl beta-d-glucopyranoside

Ligand 3-letter code: BAX | BOG

Ligand of Interest (LOI): BAX

Structure Source: PDB

PDB ID: 3GCS

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5745131.951101
FMO2-HF: Nuclear repulsion	5604172.023932
FMO2-HF: Total energy	-140959.92717
FMO2-MP2: Total energy	-141370.403213

3D Structure Molmil

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.
-134.954	-116.614	110.723	-44.115	-84.950	-0.050

Interactive mode: IFIE and PIEDA for fragment #347(A:401:BAX)

Summations of interaction energy for fragment #347(A:401: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.
-134.954	-116.614	110.723	-44.115	-84.95	0.05

Interaction energy analysis for fragmet #347(A:401:BAX)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : -0.001

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	0.860	0.901	17.530	0.150	0.150	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.089	0.062	20.703	-0.093	-0.093	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.016	0.011	15.304	0.083	0.083	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.048	-0.029	15.090	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.915	0.956	18.457	0.410	0.410	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.055	0.017	15.243	0.095	0.095	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.989	-0.980	17.353	-0.322	-0.322	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.034	-0.001	11.742	0.098	0.098	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.007	-0.001	9.059	-0.175	-0.175	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.928	0.965	13.256	0.242	0.242	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.006	0.015	14.455	-0.116	-0.116	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.055	0.019	16.962	0.110	0.110	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.026	0.004	8.612	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.892	-0.965	14.836	-0.357	-0.357	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.003	0.001	12.602	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.007	0.008	13.793	0.048	0.048	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.874	-0.947	16.206	0.353	0.353	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.818	0.909	14.362	-0.707	-0.707	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.055	-0.031	11.601	0.296	0.296	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.009	-0.018	13.598	-0.190	-0.190	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.003	-0.011	12.005	0.158	0.158	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.002	0.009	9.528	0.221	0.221	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.010	-0.002	7.105	-0.384	-0.384	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.034	-0.015	6.527	0.451	0.451	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.047	-0.017	2.472	-1.322	-0.140	0.648	-0.311	-1.519	0.000
26	A	31	GLY	0	0.072	0.035	4.730	-0.735	-0.601	-0.001	-0.011	-0.122	0.000
27	A	32	SER	0	-0.118	-0.095	5.757	0.107	0.107	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.021	0.022	7.668	0.051	0.051	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.030	0.008	8.608	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.034	-0.032	4.550	-0.249	-0.002	-0.001	-0.008	-0.238	0.000
31	A	36	GLY	0	0.008	-0.014	6.862	-0.372	-0.372	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.016	0.023	6.598	0.383	0.383	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.024	0.011	2.554	-3.150	-1.245	3.302	-1.323	-3.884	0.014
34	A	39	CYS	0	-0.031	0.007	5.959	-0.881	-0.743	-0.001	-0.006	-0.131	0.000
35	A	40	ALA	0	0.042	0.025	3.840	0.962	1.174	0.001	-0.031	-0.182	0.000
36	A	41	ALA	0	0.014	0.006	5.424	-1.129	-1.129	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.016	-0.006	8.942	0.580	0.580	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.703	-0.815	11.614	0.992	0.992	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.018	-0.022	13.227	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.894	0.957	16.475	-0.495	-0.495	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.005	-0.044	13.506	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.009	0.021	15.545	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.002	0.006	10.461	0.158	0.158	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.968	0.985	6.223	-3.840	-3.840	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.006	6.325	0.659	0.659	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.020	-0.008	2.503	-1.566	-0.515	3.488	-1.516	-3.022	0.015
47	A	52	VAL	0	0.028	0.022	4.349	-2.155	-1.884	0.000	-0.048	-0.223	0.000
48	A	53	LYS	1	0.961	0.971	2.824	5.377	8.029	0.381	-0.838	-2.195	0.007
49	A	54	LYS	1	0.863	0.935	5.445	-0.151	-0.151	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.015	-0.023	4.934	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.010	-0.014	8.680	0.839	0.839	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.896	0.946	11.581	1.379	1.379	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.063	0.057	11.048	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.004	12.795	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.026	0.032	16.276	0.287	0.287	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.004	-0.022	16.873	0.140	0.140	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.110	0.044	16.766	-0.240	-0.240	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.013	-0.008	12.467	-0.257	-0.257	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.082	-0.051	12.352	-0.364	-0.364	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.032	0.048	11.852	-0.692	-0.692	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.872	0.940	11.597	1.852	1.852	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.925	0.959	8.304	3.785	3.785	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.027	-0.030	7.534	-1.986	-1.986	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.026	0.020	8.520	-0.838	-0.838	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.974	0.985	2.260	5.944	6.975	1.163	-0.497	-1.698	-0.001
66	A	71	GLU	-1	-0.852	-0.904	1.591	-69.816	-81.306	32.972	-12.649	-8.834	-0.126
67	A	72	LEU	0	-0.012	-0.013	5.072	-0.238	-0.136	-0.001	-0.003	-0.099	0.000
68	A	73	ARG	1	0.883	0.935	7.542	3.069	3.069	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.002	0.028	2.906	-2.818	0.105	3.380	-1.194	-5.107	0.011
70	A	75	LEU	0	-0.007	-0.015	2.173	-0.316	1.808	2.308	-0.877	-3.555	-0.001
71	A	76	LYS	1	0.775	0.873	6.144	3.640	3.640	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.088	-0.058	8.188	0.888	0.888	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.075	-0.010	3.249	0.356	1.532	0.112	-0.368	-0.920	0.002
74	A	79	LYS	1	0.948	0.966	6.569	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.065	7.679	0.231	0.231	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.856	-0.924	8.565	1.985	1.985	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.032	0.000	8.777	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.019	-0.009	2.758	-0.393	0.710	0.453	-0.536	-1.020	0.004
79	A	84	ILE	0	-0.057	-0.017	2.439	-5.633	-2.020	4.161	-1.722	-6.053	0.021
80	A	85	GLY	0	0.063	0.033	5.004	-1.005	-0.883	-0.001	-0.005	-0.116	0.000
81	A	86	LEU	0	-0.065	-0.044	5.272	0.203	0.203	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.018	-0.013	7.667	0.172	0.172	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.844	-0.922	8.315	-0.232	-0.232	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	0.009	7.959	-0.506	-0.506	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.013	-0.001	9.743	0.265	0.265	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.021	11.650	-0.253	-0.253	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.007	0.001	14.414	0.120	0.120	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.042	0.001	17.333	0.084	0.084	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.948	0.975	19.423	0.444	0.444	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.023	-0.009	22.251	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.057	0.027	19.951	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.907	-0.963	21.405	-0.807	-0.807	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.947	-0.971	21.655	-0.659	-0.659	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.048	-0.015	13.427	-0.071	-0.071	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.053	-0.052	17.214	-0.128	-0.128	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.941	-0.957	13.043	-1.623	-1.623	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.013	-0.009	8.241	0.097	0.097	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.017	0.017	7.820	-0.235	-0.235	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.008	2.717	-1.111	-0.161	0.299	-0.222	-1.027	-0.001
100	A	105	VAL	0	0.009	0.006	5.208	1.171	1.171	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.053	0.031	3.143	-2.277	-0.472	0.232	-0.572	-1.465	0.000
102	A	107	HIS	0	0.087	0.029	5.581	0.960	0.960	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.088	-0.035	2.243	-0.518	-0.548	5.568	-1.571	-3.967	0.019
104	A	109	MET	0	-0.034	-0.020	1.710	-10.859	-17.755	17.958	-5.811	-5.252	0.034
105	A	110	GLY	0	-0.050	-0.034	2.633	-4.891	-4.395	2.132	-0.441	-2.187	-0.009
106	A	111	ALA	0	-0.012	0.005	3.402	-0.778	-0.917	0.021	0.261	-0.142	0.000
107	A	112	ASP	-1	-0.841	-0.926	6.714	1.606	1.606	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.065	0.021	8.883	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.029	0.006	11.901	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.066	-0.018	7.671	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.010	0.019	11.031	-0.103	-0.103	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.001	0.005	13.416	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.882	0.939	13.807	-0.775	-0.775	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.023	-0.015	16.680	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.051	-0.010	19.633	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.946	0.970	21.670	-0.403	-0.403	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.011	0.011	19.307	0.003	0.003	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.016	-0.017	23.603	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.726	-0.863	23.701	0.746	0.746	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.830	-0.905	23.205	0.751	0.751	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.001	-0.003	18.052	0.064	0.064	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.015	19.069	0.108	0.108	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.001	0.039	18.248	0.127	0.127	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.075	0.040	17.709	0.079	0.079	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	0.006	14.829	0.165	0.165	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.036	13.507	0.210	0.210	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.044	-0.032	13.761	0.157	0.157	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.028	-0.010	12.079	0.260	0.260	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.047	-0.017	8.489	0.292	0.292	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.010	9.065	0.320	0.320	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.849	0.933	11.402	-1.592	-1.592	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.018	0.000	7.580	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.046	-0.031	6.132	0.371	0.371	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.888	0.934	7.885	-1.243	-1.243	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.039	6.035	-0.173	-0.173	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.015	0.013	2.671	-2.032	-0.235	1.099	-0.930	-1.966	0.008
137	A	142	HIS	0	-0.105	-0.068	5.757	-0.671	-0.671	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.055	-0.022	8.940	-0.454	-0.454	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	0.007	7.072	-0.312	-0.312	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.967	-0.989	9.236	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	-0.005	2.991	-0.638	-0.475	1.283	-0.218	-1.228	0.000
142	A	147	ILE	0	-0.035	-0.025	5.996	0.138	0.229	-0.001	-0.011	-0.079	0.000
143	A	148	HIS	0	-0.037	-0.029	2.389	-4.152	-1.794	1.917	-1.320	-2.955	0.010
144	A	149	ARG	1	0.851	0.897	4.176	-0.854	-0.820	0.001	0.212	-0.247	0.000
145	A	150	ASP	-1	-0.886	-0.928	6.671	-1.024	-1.024	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.055	0.044	5.496	0.092	0.092	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.806	0.876	7.997	-0.128	-0.128	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.047	0.031	9.885	0.315	0.315	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.029	0.006	9.362	0.221	0.221	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.075	-0.043	6.118	-0.644	-0.644	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.018	-0.007	6.450	1.252	1.252	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.023	0.020	6.099	-0.494	-0.494	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.020	-0.001	8.159	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.051	-0.031	9.386	-0.158	-0.158	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.929	-0.980	10.504	1.207	1.207	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.870	-0.921	13.127	1.342	1.342	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.140	-0.091	14.074	-0.119	-0.119	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.849	-0.893	13.621	2.047	2.047	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.022	-0.012	8.913	0.285	0.285	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.806	0.876	6.579	-3.456	-3.456	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.005	0.003	2.486	-1.119	-0.291	0.837	-0.590	-1.076	0.008
162	A	167	LEU	0	-0.029	-0.001	2.547	-2.995	1.635	1.927	-1.970	-4.587	0.015
163	A	168	ASP	-1	-0.883	-0.949	1.782	-13.495	-15.978	16.339	-5.761	-8.095	0.035
164	A	169	PHE	0	0.000	-0.012	2.616	-16.592	-11.114	8.729	-3.175	-11.032	-0.015
165	A	170	GLY	0	0.046	0.035	3.892	-1.968	-1.716	0.000	0.016	-0.268	0.000
166	A	171	LEU	0	0.015	0.024	6.634	1.038	1.038	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.010	-0.014	8.446	0.538	0.538	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.875	0.944	3.194	0.405	0.915	0.018	-0.069	-0.459	0.000
169	A	174	HIS	0	-0.082	-0.085	6.283	0.780	0.780	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.058	-0.043	9.157	0.382	0.382	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.788	-0.913	6.731	-2.284	-2.284	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.813	-0.835	7.632	-1.124	-1.124	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.912	-0.966	10.007	-0.526	-0.526	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.068	-0.037	12.987	0.030	0.030	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.083	-0.044	13.607	0.040	0.040	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.080	0.050	10.761	0.141	0.141	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.032	-0.026	9.334	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.033	-0.014	13.691	0.123	0.123	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.036	0.007	16.586	0.137	0.137	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.052	0.017	14.914	-0.147	-0.147	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.935	0.954	15.215	0.288	0.288	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.049	-0.042	16.933	0.067	0.067	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.013	-0.045	13.181	0.010	0.010	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.903	0.972	11.657	0.566	0.566	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.027	13.836	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.014	0.003	15.696	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.720	-0.853	15.935	0.278	0.278	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.017	0.006	11.427	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.051	-0.013	15.570	-0.139	-0.139	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.062	-0.012	18.278	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.044	-0.022	17.252	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.012	0.013	17.917	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.039	-0.005	17.157	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.022	-0.005	15.938	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.025	-0.008	12.282	0.043	0.043	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.046	0.022	13.491	0.057	0.057	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.002	9.885	0.022	0.022	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.003	0.009	10.826	0.225	0.225	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.055	-0.027	9.929	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.702	-0.832	7.101	2.602	2.602	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.001	0.008	10.257	0.078	0.078	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.012	-0.002	13.235	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.014	10.836	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.009	10.852	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.054	0.026	13.095	-0.070	-0.070	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.090	-0.037	15.503	-0.106	-0.106	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.009	11.120	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.017	15.561	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.005	-0.014	17.651	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.842	-0.886	18.343	0.605	0.605	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.006	0.005	15.972	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.022	0.019	20.236	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.117	-0.050	23.298	-0.073	-0.073	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.001	0.007	23.181	-0.047	-0.047	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.894	0.941	23.630	-0.358	-0.358	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.032	0.016	19.792	0.013	0.013	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.006	0.020	20.353	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.005	-0.023	19.789	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.029	0.014	21.744	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.009	-0.001	22.862	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.027	-0.031	24.103	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.874	-0.931	24.091	-0.178	-0.178	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.011	-0.033	18.919	0.036	0.036	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.019	0.004	23.417	0.042	0.042	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.867	-0.927	26.587	0.055	0.055	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.041	0.020	20.164	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.019	0.002	22.264	0.049	0.049	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.915	0.969	24.552	0.050	0.050	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.025	-0.009	25.249	0.026	0.026	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.024	0.017	20.395	0.026	0.026	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.011	-0.016	24.578	0.022	0.022	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.903	0.960	27.455	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.009	0.019	23.798	0.001	0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.004	-0.021	23.498	0.010	0.010	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.014	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.002	-0.001	28.160	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	-0.011	27.087	0.014	0.014	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.043	0.040	29.053	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.012	30.819	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.873	-0.934	28.467	0.177	0.177	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.048	0.029	23.963	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.004	0.002	27.606	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.869	0.918	30.161	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.803	0.886	23.896	-0.195	-0.195	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.067	-0.014	25.696	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.011	0.003	25.949	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.016	26.749	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.857	-0.938	28.587	-0.103	-0.103	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.011	-0.010	30.008	0.017	0.017	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.045	0.017	27.196	0.012	0.012	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.947	0.976	29.252	0.054	0.054	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.018	-0.003	31.230	0.027	0.027	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.008	0.012	29.452	0.009	0.009	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.005	-0.009	27.206	0.015	0.015	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.053	-0.035	31.721	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.046	-0.017	34.946	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.052	-0.003	30.375	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.019	-0.010	35.069	0.003	0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.019	-0.019	34.953	0.015	0.015	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	0.003	31.897	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.009	0.005	33.024	0.005	0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.862	0.918	27.982	-0.334	-0.334	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.028	-0.004	29.788	0.003	0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.009	-0.009	30.116	0.024	0.024	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.068	0.027	23.360	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.023	0.016	28.818	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.037	-0.023	31.127	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.060	-0.022	27.478	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.035	-0.017	23.861	0.010	0.010	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.023	0.007	28.549	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.037	-0.019	31.367	0.008	0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.008	0.011	26.693	0.018	0.018	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.031	-0.003	26.431	-0.055	-0.055	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.014	27.547	0.013	0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	-0.005	25.767	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.025	23.235	0.033	0.033	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.013	23.327	0.018	0.018	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.837	-0.916	25.291	0.487	0.487	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.010	0.003	18.324	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	0.000	19.666	0.018	0.018	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.869	-0.919	21.746	0.362	0.362	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.861	0.936	21.740	-0.527	-0.527	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.012	0.024	15.482	0.019	0.019	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.059	-0.015	18.405	0.002	0.002	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.016	0.022	20.647	-0.072	-0.072	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.010	-0.004	20.821	0.021	0.021	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.809	-0.905	21.212	0.208	0.208	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.068	0.044	16.884	0.018	0.018	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.863	-0.920	18.516	0.296	0.296	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.770	0.861	20.768	-0.244	-0.244	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.682	0.835	15.668	-0.503	-0.503	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.002	17.455	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.055	0.007	15.527	0.094	0.094	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.063	0.030	11.793	-0.039	-0.039	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.019	0.007	13.884	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.012	16.214	-0.038	-0.038	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.033	-0.029	16.054	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.000	0.005	13.874	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.042	17.859	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.051	20.800	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.001	22.634	0.026	0.026	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.073	-0.062	20.164	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	0.005	17.496	0.035	0.035	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	0.009	21.680	0.026	0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.122	-0.113	23.603	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.045	-0.041	19.431	0.035	0.035	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.109	-0.061	19.367	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.797	-0.891	19.922	0.719	0.719	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.073	-0.034	19.681	0.059	0.059	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.992	-0.987	20.100	0.609	0.609	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.891	-0.947	17.613	1.140	1.140	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.861	14.878	1.259	1.259	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.011	0.010	13.092	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.053	-0.038	11.671	0.202	0.202	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.008	0.002	8.860	-0.062	-0.062	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.929	-0.958	11.050	0.240	0.240	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.036	-0.016	11.462	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.016	-0.009	8.015	0.023	0.023	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.825	-0.876	13.017	-0.830	-0.830	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.002	-0.006	7.912	-0.607	-0.607	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.086	-0.082	11.769	-0.175	-0.175	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.015	0.004	14.411	-0.076	-0.076	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.770	-0.867	8.916	-2.741	-2.741	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.052	-0.027	12.017	-0.219	-0.219	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.871	0.937	13.586	1.727	1.727	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.941	16.491	-1.535	-1.535	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.018	-0.017	17.593	0.118	0.118	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.012	-0.006	19.874	-0.073	-0.073	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.030	-0.008	18.905	-0.135	-0.135	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.915	-0.969	19.238	-1.367	-1.367	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.847	-0.916	20.602	-1.144	-1.144	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.001	-0.008	14.143	-0.176	-0.176	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.928	0.982	16.015	1.245	1.245	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.023	0.006	16.968	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.005	0.007	16.355	0.014	0.014	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.029	11.376	-0.321	-0.321	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	-0.003	13.864	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.844	-0.922	16.301	-1.181	-1.181	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.906	-0.946	12.428	-1.897	-1.897	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.024	-0.004	11.505	0.008	0.008	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.038	-0.018	13.620	0.234	0.234	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.050	-0.033	16.328	0.139	0.139	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.003	10.910	0.009	0.009	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.010	14.608	0.147	0.147	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.043	13.982	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.924	-0.946	12.536	0.667	0.667	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:BAX)