FMO DATABASE

FMODB ID: PJ19X

Calculation Name: 3GCS-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: 3GCS

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	-5729798.584757
FMO2-HF: Nuclear repulsion	5588838.21095
FMO2-HF: Total energy	-140960.373807
FMO2-MP2: Total energy	-141370.39836

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.
-130.684	-112.809	109.009	-43.720	-83.164	-0.047

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.
-130.684	-112.809	109.009	-43.72	-83.164	0.047

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 : 0.047 / q_NPA : -0.017

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	0.858	0.904	17.566	0.169	0.169	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.094	0.061	20.724	-0.091	-0.091	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.012	15.320	0.080	0.080	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.044	-0.026	15.061	-0.027	-0.027	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.909	0.955	18.475	0.434	0.434	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.050	0.016	15.210	0.094	0.094	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.983	-0.977	17.344	-0.375	-0.375	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.030	-0.002	11.736	0.092	0.092	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.012	-0.006	9.044	-0.138	-0.138	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.929	0.964	13.250	0.310	0.310	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.010	0.013	14.440	-0.107	-0.107	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.053	0.020	16.959	0.106	0.106	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.025	0.000	8.623	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.890	-0.965	14.843	-0.383	-0.383	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.002	0.002	12.625	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.007	0.006	13.796	0.051	0.051	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.877	-0.951	16.226	0.318	0.318	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.824	0.917	14.376	-0.673	-0.673	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.061	-0.035	11.629	0.289	0.289	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.001	-0.014	13.762	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.000	-0.012	12.001	0.146	0.146	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.001	0.010	9.540	0.209	0.209	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.009	-0.001	7.146	-0.351	-0.351	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.048	-0.021	6.522	0.388	0.388	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.024	-0.016	2.220	-0.962	-0.195	1.138	-0.327	-1.579	-0.001
26	A	31	GLY	0	0.018	0.020	4.627	-1.008	-0.844	-0.001	-0.015	-0.149	0.000
27	A	32	SER	0	0.016	0.015	5.840	0.236	0.236	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.012	-0.013	7.220	-0.207	-0.207	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.013	0.005	7.399	-0.349	-0.349	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.012	-0.002	4.821	1.854	1.854	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.011	-0.014	6.967	-0.798	-0.798	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.019	0.031	5.680	0.228	0.228	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.018	-0.006	2.553	-2.811	-1.032	3.360	-1.246	-3.893	0.013
34	A	39	CYS	0	-0.046	-0.007	5.959	-0.913	-0.778	-0.001	-0.005	-0.129	0.000
35	A	40	ALA	0	0.039	0.023	3.852	0.952	1.160	0.000	-0.029	-0.179	0.000
36	A	41	ALA	0	0.010	0.004	5.432	-1.117	-1.117	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	-0.005	8.955	0.581	0.581	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.717	-0.821	11.632	0.955	0.955	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.019	-0.024	13.227	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.961	16.497	-0.474	-0.474	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.009	-0.048	13.563	0.015	0.015	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.017	0.023	15.545	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.005	0.004	10.474	0.159	0.159	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.969	0.984	6.251	-3.791	-3.791	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.009	6.311	0.668	0.668	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.014	-0.006	2.519	-1.504	-0.386	3.338	-1.485	-2.971	0.015
47	A	52	VAL	0	0.018	0.016	4.354	-2.127	-1.862	0.000	-0.047	-0.218	0.000
48	A	53	LYS	1	0.918	0.960	2.841	4.961	7.531	0.359	-0.793	-2.137	0.006
49	A	54	LYS	1	0.869	0.944	5.458	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.013	-0.020	4.964	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.020	-0.009	8.687	0.833	0.833	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.896	0.945	11.587	1.398	1.398	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.061	0.058	11.072	-0.096	-0.096	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.070	0.003	12.813	-0.131	-0.131	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.029	0.032	16.294	0.274	0.274	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.005	-0.021	16.847	0.144	0.144	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.043	16.785	-0.237	-0.237	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.009	-0.007	12.517	-0.252	-0.252	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.094	-0.055	12.371	-0.348	-0.348	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.035	0.047	11.830	-0.676	-0.676	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.876	0.947	11.617	1.809	1.809	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.919	0.955	8.316	3.712	3.712	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.007	-0.010	7.549	-1.934	-1.934	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.021	0.012	8.472	-0.869	-0.869	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.976	0.986	2.258	5.636	6.690	1.106	-0.485	-1.675	-0.001
66	A	71	GLU	-1	-0.867	-0.904	1.558	-69.333	-83.106	36.505	-14.072	-8.660	-0.127
67	A	72	LEU	0	-0.002	-0.005	5.019	-0.317	-0.217	-0.001	-0.004	-0.095	0.000
68	A	73	ARG	1	0.893	0.942	7.561	2.993	2.993	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.002	0.022	2.915	-2.840	0.085	3.320	-1.178	-5.066	0.011
70	A	75	LEU	0	-0.012	-0.018	2.200	-0.453	1.737	2.187	-0.845	-3.531	0.000
71	A	76	LYS	1	0.788	0.889	6.155	3.566	3.566	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.082	-0.046	8.189	0.864	0.864	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.009	3.269	0.361	1.520	0.110	-0.358	-0.912	0.002
74	A	79	LYS	1	0.940	0.965	6.569	-0.116	-0.116	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.108	0.062	7.690	0.218	0.218	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.857	-0.926	8.565	2.010	2.010	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.032	-0.005	8.777	0.004	0.004	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.015	-0.008	2.777	-0.373	0.724	0.430	-0.523	-1.004	0.004
79	A	84	ILE	0	-0.054	-0.012	2.460	-5.596	-1.970	3.996	-1.669	-5.953	0.020
80	A	85	GLY	0	0.065	0.029	5.004	-1.015	-0.891	-0.001	-0.005	-0.118	0.000
81	A	86	LEU	0	-0.069	-0.043	5.275	0.212	0.212	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.018	-0.013	7.663	0.193	0.193	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.846	-0.923	8.337	-0.273	-0.273	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.012	0.003	7.979	-0.517	-0.517	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	0.000	9.762	0.265	0.265	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.008	-0.020	11.669	-0.257	-0.257	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.000	0.000	14.433	0.120	0.120	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	0.003	17.352	0.085	0.085	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.944	0.972	19.442	0.452	0.452	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.025	-0.008	22.292	0.025	0.025	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.059	0.028	20.002	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.909	-0.966	21.426	-0.805	-0.805	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.939	-0.968	21.669	-0.668	-0.668	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.045	-0.014	13.446	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.060	-0.053	17.232	-0.122	-0.122	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.941	-0.956	13.051	-1.648	-1.648	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.019	-0.009	8.261	0.106	0.106	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.019	0.017	7.834	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.008	2.758	-1.185	-0.253	0.268	-0.209	-0.991	-0.001
100	A	105	VAL	0	0.010	0.008	5.229	1.097	1.097	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.054	0.032	3.155	-2.269	-0.494	0.223	-0.564	-1.434	0.000
102	A	107	HIS	0	0.087	0.030	5.597	0.890	0.890	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.082	-0.031	2.258	-0.632	-0.429	5.284	-1.562	-3.926	0.019
104	A	109	MET	0	-0.039	-0.021	1.742	-10.931	-16.701	16.146	-5.092	-5.284	0.033
105	A	110	GLY	0	-0.044	-0.032	2.640	-5.032	-4.509	2.072	-0.417	-2.178	-0.009
106	A	111	ALA	0	-0.009	0.007	3.421	-0.818	-0.943	0.020	0.248	-0.143	0.000
107	A	112	ASP	-1	-0.828	-0.918	6.718	1.619	1.619	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.058	0.016	8.859	-0.196	-0.196	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.015	0.001	11.882	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.069	-0.020	7.657	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.010	0.019	11.026	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.009	0.007	13.407	-0.091	-0.091	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.886	0.942	13.858	-0.746	-0.746	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.038	-0.021	16.670	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.045	-0.007	19.666	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.952	0.976	21.655	-0.408	-0.408	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.015	0.008	19.343	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.011	-0.015	23.589	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.734	-0.871	23.701	0.759	0.759	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.834	-0.910	23.205	0.758	0.758	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.001	-0.005	18.059	0.064	0.064	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.010	-0.015	19.072	0.110	0.110	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.008	0.002	18.248	0.124	0.124	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.040	17.711	0.082	0.082	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	0.006	14.842	0.166	0.166	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.036	13.507	0.216	0.216	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.038	-0.028	13.761	0.164	0.164	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.026	-0.008	12.087	0.269	0.269	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.044	-0.015	8.492	0.297	0.297	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.014	-0.014	9.065	0.327	0.327	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.856	0.938	11.402	-1.609	-1.609	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.001	7.557	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.050	-0.033	6.147	0.360	0.360	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.895	0.943	7.885	-1.269	-1.269	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.030	0.032	6.047	-0.166	-0.166	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.019	0.017	2.692	-2.011	-0.207	1.057	-0.917	-1.944	0.008
137	A	142	HIS	0	-0.107	-0.070	5.757	-0.686	-0.686	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.050	-0.024	8.940	-0.449	-0.449	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.016	0.008	7.086	-0.311	-0.311	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.967	-0.989	9.236	0.046	0.046	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.042	-0.005	2.989	-0.631	-0.467	1.281	-0.220	-1.224	-0.001
142	A	147	ILE	0	-0.036	-0.026	5.959	0.200	0.200	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.049	-0.037	2.441	-4.200	-1.744	1.774	-1.299	-2.931	0.009
144	A	149	ARG	1	0.861	0.906	4.176	-0.982	-0.948	0.001	0.212	-0.246	0.000
145	A	150	ASP	-1	-0.906	-0.940	6.666	-0.843	-0.843	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.054	0.042	5.513	0.115	0.115	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.871	0.914	7.997	-0.342	-0.342	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.047	0.029	9.885	0.332	0.332	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.014	0.002	9.357	0.311	0.311	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.068	-0.039	6.125	-0.596	-0.596	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.021	-0.009	6.450	1.283	1.283	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.029	0.022	6.112	-0.515	-0.515	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.023	-0.006	8.169	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.052	-0.029	9.398	-0.163	-0.163	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.934	-0.988	10.514	1.178	1.178	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.883	-0.923	13.141	1.329	1.329	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.133	-0.084	14.239	-0.122	-0.122	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.847	-0.892	13.639	2.045	2.045	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.016	8.934	0.294	0.294	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.821	0.890	6.580	-3.511	-3.511	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.001	0.004	2.519	-1.086	-0.240	0.747	-0.560	-1.032	0.007
162	A	167	LEU	0	-0.031	-0.003	2.565	-2.974	1.663	1.885	-1.947	-4.575	0.014
163	A	168	ASP	-1	-0.856	-0.939	1.803	-12.868	-14.945	15.461	-5.335	-8.050	0.034
164	A	169	PHE	0	0.016	0.006	2.294	-16.204	-9.914	6.943	-2.972	-10.260	-0.008
165	A	170	GLY	0	0.060	0.036	3.784	-1.560	-1.298	0.003	0.037	-0.302	0.000
166	A	171	LEU	0	-0.077	-0.040	6.828	0.933	0.933	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.041	-0.021	4.140	0.258	0.435	0.000	-0.029	-0.148	0.000
168	A	173	ARG	1	0.849	0.901	4.333	1.677	1.913	-0.001	-0.008	-0.227	0.000
169	A	174	HIS	0	-0.005	-0.003	5.713	0.416	0.416	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.058	-0.054	8.896	0.304	0.304	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.824	-0.912	6.901	-1.103	-1.103	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.794	-0.876	8.832	-0.692	-0.692	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.875	-0.927	10.913	-0.757	-0.757	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.124	-0.052	10.249	0.126	0.126	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.063	-0.053	11.520	0.117	0.117	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.016	0.009	14.129	0.099	0.099	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.058	-0.024	10.958	0.145	0.145	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.008	0.002	15.655	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.047	0.031	15.642	0.009	0.009	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.060	-0.041	15.824	0.004	0.004	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.906	0.947	15.888	0.229	0.229	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.038	17.213	0.070	0.070	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.013	-0.042	13.195	0.008	0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.945	0.986	11.693	0.435	0.435	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.028	13.849	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.000	15.696	-0.112	-0.112	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.723	-0.858	15.959	0.323	0.323	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.009	0.003	11.423	-0.086	-0.086	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.056	-0.014	15.570	-0.137	-0.137	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.064	-0.012	18.298	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.060	-0.029	17.285	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.021	0.016	17.899	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.049	-0.014	17.177	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.021	-0.005	15.934	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.006	0.014	12.297	0.075	0.075	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.072	0.045	13.501	0.067	0.067	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.001	9.948	0.025	0.025	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.002	10.826	0.208	0.208	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.049	-0.026	9.939	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.703	-0.835	7.101	2.687	2.687	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.001	0.009	10.257	0.083	0.083	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.002	13.235	-0.076	-0.076	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.006	-0.016	10.853	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	0.008	10.869	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.027	13.095	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.096	-0.039	15.504	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.007	11.134	-0.081	-0.081	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.020	15.561	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.007	-0.012	17.651	-0.068	-0.068	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.850	-0.895	18.343	0.631	0.631	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.004	0.006	15.979	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.022	0.018	20.236	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.111	-0.051	23.322	-0.072	-0.072	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.010	0.012	23.161	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.893	0.943	23.612	-0.369	-0.369	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.032	0.016	19.799	0.016	0.016	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.001	0.016	20.383	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.019	19.797	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.034	0.016	21.744	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.007	0.002	22.847	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.032	-0.030	24.103	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.867	-0.937	24.126	-0.157	-0.157	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.006	-0.024	18.936	0.035	0.035	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.013	0.005	23.436	0.041	0.041	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.860	-0.922	26.605	0.072	0.072	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.040	0.015	20.267	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.002	22.294	0.048	0.048	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.911	0.969	24.552	0.032	0.032	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.024	-0.010	25.265	0.024	0.024	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.025	0.018	20.412	0.025	0.025	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.017	24.578	0.021	0.021	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.907	0.962	27.455	-0.134	-0.134	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.009	0.020	23.814	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.001	-0.020	23.508	0.007	0.007	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.017	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.005	-0.003	28.160	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	-0.012	27.096	0.014	0.014	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.040	29.053	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.010	-0.014	30.819	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.893	-0.956	28.485	0.195	0.195	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.027	23.971	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.002	0.002	27.606	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.868	0.917	30.161	-0.076	-0.076	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.848	0.943	23.922	-0.219	-0.219	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.063	-0.013	25.713	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.010	0.004	25.959	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.025	0.018	26.778	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.856	-0.939	28.607	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.013	-0.011	30.009	0.017	0.017	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.045	0.017	27.211	0.011	0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.949	0.977	29.252	0.037	0.037	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.015	-0.005	31.230	0.026	0.026	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.000	0.017	29.456	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.005	-0.010	27.221	0.014	0.014	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.058	-0.037	31.721	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.042	-0.016	34.930	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.060	-0.005	30.395	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.013	-0.007	35.069	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.024	-0.020	34.950	0.015	0.015	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.010	0.003	31.872	0.003	0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.013	0.004	33.024	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.886	0.953	27.898	-0.349	-0.349	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.034	-0.008	29.798	0.002	0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.010	-0.011	30.116	0.024	0.024	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.065	0.025	23.366	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.027	0.020	28.818	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.041	-0.024	31.127	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.023	27.457	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.035	-0.017	23.860	0.009	0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.024	0.007	28.549	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.018	31.367	0.008	0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.009	0.013	26.707	0.017	0.017	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.038	0.001	26.438	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.011	27.547	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.002	-0.006	25.783	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.025	23.221	0.035	0.035	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.016	23.327	0.020	0.020	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.839	-0.917	25.291	0.505	0.505	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.014	0.006	18.339	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.025	0.000	19.673	0.021	0.021	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.894	-0.950	21.746	0.381	0.381	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.867	0.940	21.745	-0.544	-0.544	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.007	0.022	15.524	0.020	0.020	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.057	-0.017	18.370	0.003	0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.023	0.024	20.647	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.007	-0.007	20.821	0.024	0.024	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.826	-0.932	21.212	0.235	0.235	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.052	0.032	16.899	0.015	0.015	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.894	-0.950	18.516	0.317	0.317	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.787	0.880	20.768	-0.266	-0.266	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.693	0.847	15.743	-0.543	-0.543	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.014	0.001	17.457	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.056	0.006	15.514	0.095	0.095	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.064	0.029	11.808	-0.040	-0.040	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.008	13.884	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.015	16.214	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.025	-0.025	16.062	-0.060	-0.060	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	0.002	13.885	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.031	0.042	17.859	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.105	-0.052	20.807	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.018	-0.003	22.634	0.027	0.027	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.071	-0.057	20.174	0.010	0.010	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.005	0.003	17.509	0.035	0.035	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.012	0.010	21.680	0.026	0.026	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.111	-0.071	23.603	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.048	-0.039	19.450	0.032	0.032	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.110	-0.067	19.375	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.790	-0.892	19.945	0.732	0.732	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.082	-0.037	19.681	0.061	0.061	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.992	-0.985	20.100	0.623	0.623	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.889	-0.945	17.613	1.156	1.156	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.788	-0.860	14.884	1.279	1.279	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.007	13.077	-0.047	-0.047	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.054	-0.040	11.680	0.203	0.203	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.010	0.008	8.875	-0.057	-0.057	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.926	-0.957	11.050	0.266	0.266	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.041	-0.020	11.468	-0.020	-0.020	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.013	-0.008	7.981	0.022	0.022	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.812	-0.866	13.017	-0.798	-0.798	0.000	0.000	0.000	0.000
320	A	325	GLN	0	-0.005	-0.007	7.913	-0.584	-0.584	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.081	-0.083	11.770	-0.170	-0.170	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.007	-0.015	14.395	-0.084	-0.084	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.752	-0.869	8.925	-2.654	-2.654	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.104	-0.047	12.020	-0.160	-0.160	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.904	0.961	13.596	1.669	1.669	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.946	16.500	-1.490	-1.490	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.022	-0.017	17.565	0.115	0.115	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.013	-0.003	19.889	-0.069	-0.069	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.026	-0.007	18.883	-0.133	-0.133	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.915	-0.971	19.199	-1.352	-1.352	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.844	-0.915	20.602	-1.117	-1.117	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.007	-0.011	14.128	-0.172	-0.172	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.925	0.981	15.966	1.238	1.238	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.021	0.004	16.989	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.005	0.008	16.308	0.017	0.017	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.029	11.397	-0.307	-0.307	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.019	-0.001	13.884	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.848	-0.927	16.321	-1.169	-1.169	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.908	-0.950	12.476	-1.855	-1.855	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.027	-0.009	11.548	0.004	0.004	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.019	13.639	0.227	0.227	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.052	-0.034	16.319	0.138	0.138	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.002	10.920	0.007	0.007	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.011	14.622	0.142	0.142	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.076	-0.043	13.990	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.926	-0.946	12.554	0.675	0.675	0.000	0.000	0.000	0.000

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