FMO DATABASE

FMODB ID: P2NRP

Calculation Name: 1ZYJ-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-phenoxy-n-(pyridin-2-ylmethyl)benzamide

ligand 3-letter code: BI5

PDB ID: 1ZYJ

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5748055.961389
FMO2-HF: Nuclear repulsion	5608113.116176
FMO2-HF: Total energy	-139942.845213
FMO2-MP2: Total energy	-140351.834626

3D Structure

Snapshot

Ligand structure

BI5

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.
-74.193	-52.845	57.250	-19.687	-58.910	-0.077

Interactive mode: IFIE and PIEDA for fragment #347(A:362:BI5)

Summations of interaction energy for fragment #347(A:362:BI5)

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.
-74.193	-52.845	57.25	-19.687	-58.91	0.077

Interaction energy analysis for fragmet #347(A:362:BI5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.042

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	0.908	15.261	-0.135	-0.135	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.087	0.055	18.458	-0.036	-0.036	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.019	0.016	12.890	0.035	0.035	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.056	-0.032	14.268	-0.039	-0.039	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.964	0.973	16.213	-0.041	-0.041	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.033	0.015	15.019	0.041	0.041	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.903	-0.964	16.588	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.027	0.017	12.350	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.003	-0.006	13.202	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.908	0.956	16.031	0.100	0.100	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	0.013	12.611	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.010	-0.007	15.446	0.025	0.025	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.017	-0.013	6.748	0.000	0.000	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.932	-0.969	13.130	0.059	0.059	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.009	9.709	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.020	-0.008	11.050	0.023	0.023	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.868	-0.950	13.624	0.327	0.327	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.841	0.918	11.977	-0.532	-0.532	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.037	-0.015	9.181	0.166	0.166	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.005	0.020	12.196	-0.123	-0.123	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.028	-0.015	11.578	0.088	0.088	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.013	0.015	9.747	0.136	0.136	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.011	0.004	7.271	-0.291	-0.291	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.025	-0.007	7.542	0.379	0.379	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.027	-0.014	3.577	-1.210	-0.240	0.029	-0.251	-0.748	0.002
26	A	31	GLY	0	0.038	0.024	5.217	-1.440	-1.440	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.034	-0.027	6.313	0.663	0.663	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.061	0.036	8.016	-0.388	-0.388	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.011	0.012	9.363	0.187	0.187	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.063	-0.073	5.120	0.274	0.274	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.014	0.002	8.230	0.134	0.134	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.045	0.001	7.365	-0.217	-0.217	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.022	0.005	2.598	-2.545	0.194	1.063	-0.984	-2.819	0.010
34	A	39	CYS	0	-0.054	-0.023	5.133	-0.694	-0.694	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.017	0.017	4.673	0.358	0.539	-0.001	-0.015	-0.165	0.000
36	A	41	ALA	0	-0.002	-0.008	6.782	-0.925	-0.925	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.023	-0.005	8.607	0.525	0.525	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.681	-0.829	10.654	0.697	0.697	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.060	-0.039	12.489	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.898	0.957	14.183	-0.663	-0.663	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.024	-0.041	12.675	0.016	0.016	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.025	-0.003	14.021	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.031	0.022	9.908	0.115	0.115	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.924	0.960	5.273	-2.044	-2.044	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.014	0.005	6.323	0.966	0.966	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	-0.008	2.746	-1.786	0.131	2.099	-1.137	-2.879	0.009
47	A	52	VAL	0	-0.004	-0.007	3.193	-5.082	-3.317	0.222	-0.740	-1.248	-0.006
48	A	53	LYS	1	0.843	0.881	2.500	-6.554	-2.708	3.169	-2.060	-4.955	0.018
49	A	54	LYS	1	0.865	0.953	3.997	-1.063	-0.791	0.009	-0.051	-0.229	0.001
50	A	55	LEU	0	0.005	-0.004	6.728	0.121	0.121	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.020	-0.010	9.437	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.898	0.975	12.688	0.119	0.119	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.033	0.006	12.212	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.085	0.018	13.974	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.029	0.002	17.469	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.026	-0.001	19.120	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.086	0.037	19.263	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.014	0.006	17.302	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.045	-0.026	15.340	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.025	0.020	14.427	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.802	0.898	15.116	0.240	0.240	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.827	0.893	10.841	0.354	0.354	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.012	0.009	10.316	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.020	10.133	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.763	0.840	10.508	0.401	0.401	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.803	-0.877	4.300	-0.061	0.116	0.001	-0.020	-0.157	0.000
67	A	72	LEU	0	-0.013	-0.006	6.788	-0.307	-0.307	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.874	0.923	8.060	0.259	0.259	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.029	-0.004	7.706	0.043	0.043	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.002	-0.007	2.414	-1.192	-0.327	1.155	-0.356	-1.664	-0.003
71	A	76	LYS	1	0.755	0.837	6.334	0.561	0.561	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.053	-0.021	9.041	0.155	0.155	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.097	-0.026	7.863	0.167	0.167	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.943	0.965	9.730	0.058	0.058	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.094	0.047	11.419	0.090	0.090	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.830	-0.896	11.570	1.036	1.036	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	-0.011	10.733	0.264	0.264	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.020	8.009	-0.177	-0.177	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.080	-0.015	3.059	-1.374	0.286	0.155	-0.431	-1.385	0.001
80	A	85	GLY	0	0.108	0.048	6.031	-0.616	-0.616	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.064	-0.028	3.055	-0.484	0.006	0.037	-0.097	-0.429	-0.001
82	A	87	LEU	0	-0.017	-0.007	5.597	0.444	0.444	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.854	-0.930	6.277	0.147	0.147	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.000	5.890	-0.680	-0.680	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.015	0.000	7.670	0.207	0.207	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.022	-0.046	9.921	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.000	-0.001	12.535	0.013	0.013	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.021	0.018	15.414	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.986	0.982	17.596	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.003	0.001	20.303	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.049	0.020	19.833	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.978	-0.993	21.172	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.948	-0.972	20.718	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.075	-0.022	13.186	0.002	0.002	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.008	-0.011	16.511	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.958	12.410	0.003	0.003	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.026	0.011	7.850	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.025	0.008	6.629	0.234	0.234	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.013	0.006	2.529	-1.870	-0.270	1.214	-0.799	-2.015	0.005
100	A	105	VAL	0	0.010	0.011	2.573	-3.488	-2.112	1.285	-0.902	-1.759	-0.013
101	A	106	THR	0	0.011	-0.006	2.186	-1.667	-0.809	5.961	-1.494	-5.325	0.008
102	A	107	HIS	0	0.071	0.031	4.457	0.408	0.838	0.000	-0.044	-0.386	0.000
103	A	108	LEU	0	-0.075	-0.024	2.140	-8.881	-3.733	6.342	-3.311	-8.178	0.013
104	A	109	MET	0	0.000	-0.018	1.925	-10.595	-10.710	7.107	-2.639	-4.353	0.026
105	A	110	GLY	0	0.021	0.008	1.857	-9.864	-19.838	19.073	-4.007	-5.092	0.019
106	A	111	ALA	0	-0.023	-0.011	2.977	-4.326	-3.826	3.873	1.604	-5.977	-0.007
107	A	112	ASP	-1	-0.810	-0.893	2.731	-7.667	-6.782	1.501	0.088	-2.474	-0.012
108	A	113	LEU	0	0.064	0.014	3.729	0.940	1.124	0.008	-0.022	-0.171	0.000
109	A	114	ASN	0	-0.047	-0.030	7.030	0.402	0.402	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.071	-0.059	6.258	0.700	0.700	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.010	0.018	7.138	0.314	0.314	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.022	-0.010	9.653	0.183	0.183	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.838	0.932	10.551	1.439	1.439	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.044	-0.016	12.721	0.072	0.072	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.023	0.010	11.835	0.055	0.055	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.898	0.978	15.405	0.123	0.123	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.007	-0.010	13.299	0.056	0.056	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.009	-0.022	17.388	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.757	-0.899	19.504	0.065	0.065	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.827	-0.894	20.185	0.342	0.342	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.074	0.060	15.771	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.032	-0.010	16.220	0.030	0.030	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.043	-0.013	17.558	0.024	0.024	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.093	0.050	13.765	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.011	11.408	0.040	0.040	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.027	-0.027	14.024	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.047	-0.042	16.393	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.047	0.018	12.272	0.202	0.202	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.051	-0.011	12.270	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.011	-0.014	14.443	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.797	0.896	15.940	-0.696	-0.696	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.026	0.006	13.744	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.037	-0.028	14.179	-0.112	-0.112	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.865	0.916	15.717	-0.186	-0.186	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.051	0.042	12.080	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.011	10.638	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.092	-0.068	14.056	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.017	17.389	0.006	0.006	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.006	0.004	14.907	0.009	0.009	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.971	-0.995	17.039	-0.226	-0.226	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.014	0.012	11.646	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.053	-0.037	14.894	0.029	0.029	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.048	-0.035	8.325	0.057	0.057	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.856	0.904	12.283	0.383	0.383	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.867	-0.934	11.215	-0.998	-0.998	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.024	0.025	11.199	-0.177	-0.177	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.894	0.942	9.909	1.590	1.590	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.047	0.022	9.724	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.021	-0.003	6.676	0.135	0.135	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.063	-0.014	5.443	-1.622	-1.622	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.032	-0.003	6.785	0.690	0.690	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.012	2.520	-2.993	-1.469	0.822	-0.645	-1.702	0.005
153	A	158	VAL	0	-0.019	-0.007	3.951	0.336	0.597	0.001	-0.022	-0.240	0.000
154	A	159	ASN	0	-0.042	-0.030	4.805	0.556	0.743	-0.001	-0.008	-0.177	0.000
155	A	160	GLU	-1	-0.959	-0.998	6.948	0.967	0.967	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.882	-0.916	10.120	1.164	1.164	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.113	-0.099	9.830	-0.333	-0.333	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.824	-0.866	9.915	1.829	1.829	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.037	7.899	0.549	0.549	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.875	0.932	5.683	-3.111	-3.111	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.007	-0.003	7.255	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.018	-0.022	2.825	-2.657	-0.308	2.088	-0.823	-3.614	0.007
163	A	168	ASP	-1	-0.838	-0.885	3.253	-4.035	-2.885	0.039	-0.518	-0.670	-0.005
164	A	169	PHE	0	0.028	0.014	5.356	0.243	0.346	-0.001	-0.003	-0.099	0.000
165	A	170	GLY	0	0.037	0.021	8.075	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.011	-0.001	6.176	0.113	0.113	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.031	0.001	10.314	0.041	0.041	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.851	0.883	13.611	0.491	0.491	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.028	0.016	15.978	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.008	-0.020	10.098	0.019	0.019	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.775	-0.867	12.051	-1.176	-1.176	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.841	-0.875	13.704	-0.566	-0.566	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.863	-0.894	14.481	-0.356	-0.356	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.024	-0.014	11.751	0.014	0.014	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.009	0.016	17.162	0.023	0.023	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.081	0.063	17.987	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.053	-0.051	17.863	0.070	0.070	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.031	0.006	13.230	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.061	0.024	13.027	0.017	0.017	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.106	-0.039	13.336	-0.137	-0.137	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.926	0.936	15.887	0.566	0.566	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.036	-0.036	16.390	0.029	0.029	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.021	-0.027	14.736	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.781	0.853	15.360	0.752	0.752	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.034	0.018	19.478	0.031	0.031	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.015	22.127	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.773	-0.885	23.640	-0.263	-0.263	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.068	-0.034	18.898	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.001	-0.002	21.885	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.089	-0.054	24.474	0.022	0.022	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.002	0.013	25.148	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.005	-0.004	26.492	0.017	0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.055	-0.039	26.233	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.023	0.017	24.509	0.012	0.012	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.060	0.048	18.690	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.101	0.056	22.643	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.090	0.013	18.829	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.005	-0.002	19.751	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.076	-0.033	18.055	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.704	-0.831	15.583	-0.476	-0.476	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.006	0.003	17.768	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.012	20.638	0.026	0.026	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.003	-0.014	16.329	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.010	0.006	16.514	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.020	17.768	0.016	0.016	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.078	-0.042	18.365	0.007	0.007	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.009	0.004	12.714	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.024	0.014	15.994	0.024	0.024	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.018	0.004	18.117	0.020	0.020	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.850	-0.909	14.850	-0.768	-0.768	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.038	-0.013	12.717	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.001	0.016	16.536	0.047	0.047	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.049	-0.032	20.259	0.007	0.007	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.050	-0.020	17.581	0.019	0.019	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.901	0.944	18.499	0.300	0.300	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.017	0.019	17.266	0.018	0.018	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.001	0.009	19.171	0.045	0.045	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.012	21.147	0.037	0.037	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.007	20.945	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.010	0.013	21.996	0.026	0.026	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.018	-0.035	22.919	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.900	-0.963	24.408	-0.378	-0.378	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.016	-0.010	24.994	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.013	-0.002	25.998	0.010	0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.872	-0.912	27.164	-0.338	-0.338	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.047	0.024	21.876	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.019	0.009	25.830	0.014	0.014	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.931	0.962	28.450	0.273	0.273	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.026	-0.011	25.489	0.026	0.026	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.023	0.019	24.225	0.016	0.016	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	-0.011	27.857	0.022	0.022	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.897	0.959	31.007	0.244	0.244	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.010	0.028	26.494	0.012	0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.007	-0.023	28.457	0.018	0.018	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.002	0.009	31.359	0.013	0.013	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.038	-0.028	33.900	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.005	-0.016	34.009	0.008	0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.036	36.232	0.006	0.006	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.022	-0.007	38.732	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.934	-0.977	37.782	-0.091	-0.091	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.028	0.027	32.400	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.012	36.265	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.960	38.382	0.084	0.084	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.774	0.866	33.600	0.124	0.124	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.063	-0.006	34.086	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.044	0.023	35.535	0.008	0.008	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.006	0.000	35.341	0.006	0.006	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.876	-0.955	37.205	-0.113	-0.113	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	-0.008	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.008	-0.006	34.026	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.941	0.974	36.012	0.118	0.118	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.019	0.012	38.386	0.006	0.006	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.034	-0.015	32.438	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.002	-0.003	33.432	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.012	-0.007	36.737	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.061	-0.028	39.519	0.005	0.005	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.066	-0.009	33.907	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.017	-0.019	38.008	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.011	0.010	37.984	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.001	0.004	35.121	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.024	0.013	37.536	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.847	0.895	32.468	0.115	0.115	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.026	-0.001	32.204	0.007	0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.009	-0.003	33.296	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.090	0.032	27.250	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.024	0.029	30.130	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.082	-0.055	32.275	0.004	0.004	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.029	-0.004	27.544	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.021	-0.017	23.653	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.009	-0.006	27.743	0.020	0.020	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.020	-0.005	28.507	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.007	0.011	25.590	0.013	0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.022	0.009	26.042	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.045	0.005	27.751	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.004	28.023	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.053	0.029	23.816	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.044	-0.020	25.500	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.811	-0.881	27.776	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.019	0.012	22.556	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.027	0.000	21.867	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.829	-0.892	25.328	-0.132	-0.132	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.833	0.911	27.974	0.023	0.023	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.016	0.010	20.839	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.036	-0.015	22.528	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.000	0.015	26.231	0.004	0.004	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.013	-0.009	28.066	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.805	-0.889	28.964	-0.145	-0.145	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.030	0.018	25.727	0.007	0.007	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.846	-0.916	27.526	-0.131	-0.131	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.797	0.888	30.018	0.114	0.114	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.738	0.872	23.180	0.236	0.236	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.023	0.011	25.131	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.064	0.007	24.021	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.026	19.894	0.012	0.012	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.009	0.001	21.885	0.029	0.029	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	-0.003	24.031	0.008	0.008	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.014	23.247	0.010	0.010	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	0.002	20.108	0.004	0.004	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.031	0.034	23.928	0.019	0.019	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.116	-0.064	26.062	0.002	0.002	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.021	-0.009	26.880	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.070	21.158	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.021	0.001	20.005	0.003	0.003	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	0.001	24.066	0.029	0.029	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.009	-0.013	24.280	0.001	0.001	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.085	-0.071	19.403	0.052	0.052	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.115	-0.071	22.452	0.002	0.002	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.797	-0.893	23.902	0.301	0.301	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.043	24.645	0.006	0.006	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.967	-0.974	26.599	0.178	0.178	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.909	-0.954	21.124	0.526	0.526	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.777	-0.835	20.491	0.281	0.281	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.006	0.011	18.027	-0.072	-0.072	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.019	-0.021	18.667	-0.014	-0.014	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.013	15.542	0.025	0.025	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.905	-0.930	17.230	0.035	0.035	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.042	-0.030	17.742	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.031	0.008	12.450	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.848	-0.894	17.191	-0.170	-0.170	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.028	-0.003	16.069	-0.060	-0.060	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.046	-0.046	17.839	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.020	-0.026	13.569	0.021	0.021	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.668	-0.808	15.011	-0.383	-0.383	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.064	-0.005	18.999	0.006	0.006	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.906	0.981	21.595	0.180	0.180	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.916	-0.950	21.976	-0.200	-0.200	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.017	-0.014	21.083	0.011	0.011	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	-0.018	23.392	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.002	20.011	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.953	20.348	-0.113	-0.113	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.841	-0.909	21.654	-0.124	-0.124	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.016	-0.015	17.328	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.888	0.951	16.636	0.083	0.083	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.015	0.015	17.176	0.003	0.003	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.005	0.012	17.466	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.051	-0.040	11.736	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.007	13.589	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.865	-0.934	15.769	-0.120	-0.120	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.930	-0.942	12.088	-0.279	-0.279	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.020	0.008	10.714	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.024	-0.009	12.544	0.022	0.022	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.042	-0.020	15.423	0.018	0.018	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.011	8.924	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	0.001	12.990	0.047	0.047	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.043	11.611	-0.036	-0.036	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.908	-0.948	10.365	0.503	0.503	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:BI5)