FMO DATABASE

FMODB ID: XNGQP

Calculation Name: 2ZB0-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide

ligand 3-letter code: GK3

PDB ID: 2ZB0

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	-5751894.336831
FMO2-HF: Nuclear repulsion	5611651.698719
FMO2-HF: Total energy	-140242.638112
FMO2-MP2: Total energy	-140652.319544

3D Structure

Snapshot

Ligand structure

GK3

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.
-103.659	-80.055	80.139	-28.476	-75.269	-0.065

Interactive mode: IFIE and PIEDA for fragment #347(A:361:GK3)

Summations of interaction energy for fragment #347(A:361:GK3)

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.
-103.659	-80.055	80.139	-28.476	-75.269	0.065

Interaction energy analysis for fragmet #347(A:361:GK3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.040

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

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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	0.849	0.901	15.853	0.166	0.166	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.060	18.911	-0.110	-0.110	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.015	13.579	0.071	0.071	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.039	14.779	0.021	0.021	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.987	0.988	16.380	0.246	0.246	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.029	-0.001	14.818	0.152	0.152	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.951	-0.959	15.949	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.004	0.000	11.490	0.171	0.171	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.001	-0.013	11.922	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.944	0.963	15.823	0.171	0.171	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.032	0.045	12.357	-0.186	-0.186	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.024	-0.021	15.102	0.155	0.155	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.007	-0.003	6.535	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.932	-0.977	13.269	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.011	10.236	-0.225	-0.225	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.037	-0.015	11.747	0.170	0.170	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.863	-0.948	14.182	0.522	0.522	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.817	0.897	12.549	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.059	-0.024	9.635	0.313	0.313	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.023	0.015	12.747	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.019	-0.019	10.618	0.216	0.216	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.005	0.015	9.410	0.819	0.819	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.025	-0.013	6.612	-0.881	-0.881	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.002	-0.014	6.975	0.623	0.623	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.028	-0.012	2.510	-0.732	-1.711	10.012	-1.848	-7.185	0.015
26	A	31	GLY	0	0.008	0.008	4.262	-3.583	-3.031	0.015	-0.085	-0.482	0.000
27	A	32	SER	0	-0.039	-0.015	6.042	1.143	1.143	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.049	0.025	8.552	-0.346	-0.346	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.023	-0.011	9.810	0.264	0.264	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.013	0.014	4.764	-0.392	-0.072	-0.001	-0.008	-0.311	0.000
31	A	36	GLY	0	0.042	0.001	7.798	0.150	0.150	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.063	-0.011	7.271	-0.416	-0.416	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.003	-0.013	2.535	-2.225	-0.190	1.096	-0.681	-2.450	0.006
34	A	39	CYS	0	-0.013	0.020	5.465	0.406	0.406	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.025	0.032	3.715	-0.704	0.094	0.030	-0.241	-0.587	0.002
36	A	41	ALA	0	0.002	-0.007	5.529	-1.475	-1.475	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.018	-0.009	8.468	0.904	0.904	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.695	-0.782	10.660	0.351	0.351	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.047	12.572	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.903	0.962	14.977	-0.402	-0.402	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.008	-0.044	12.558	0.044	0.044	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.001	0.013	15.141	0.006	0.006	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.001	0.013	9.925	0.439	0.439	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.959	0.975	4.135	-12.614	-12.369	0.002	-0.039	-0.209	0.000
45	A	50	VAL	0	0.016	0.001	6.164	0.231	0.231	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	0.005	2.401	-0.174	2.323	2.595	-1.558	-3.533	0.013
47	A	52	VAL	0	-0.010	-0.009	3.351	-4.817	-3.558	0.145	-0.483	-0.921	-0.004
48	A	53	LYS	1	0.899	0.944	2.187	3.150	7.125	2.511	-1.934	-4.552	0.018
49	A	54	LYS	1	0.870	0.949	3.936	0.881	1.089	0.008	-0.013	-0.203	0.000
50	A	55	LEU	0	0.001	-0.007	5.376	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.011	0.003	8.446	0.579	0.579	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.881	0.929	11.830	1.351	1.351	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.062	0.042	11.008	0.011	0.011	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.057	0.004	12.716	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.003	0.025	15.452	0.267	0.267	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.035	0.006	16.032	0.088	0.088	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.095	0.040	15.911	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.001	0.001	12.857	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.055	-0.024	11.477	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.049	0.040	11.084	-0.281	-0.281	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.817	0.914	11.801	1.186	1.186	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.925	0.959	6.621	2.774	2.774	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.002	-0.001	6.863	-0.778	-0.778	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.036	0.029	7.844	-0.376	-0.376	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.765	0.840	5.639	2.411	2.411	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.883	-0.943	2.666	-13.037	-9.856	1.510	-1.594	-3.097	-0.013
67	A	72	LEU	0	-0.005	-0.007	4.070	-0.790	-0.620	0.000	-0.036	-0.134	0.000
68	A	73	ARG	1	0.843	0.911	6.701	1.842	1.842	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	0.005	2.885	-0.425	0.168	0.161	-0.135	-0.619	-0.001
70	A	75	LEU	0	-0.007	-0.017	2.053	-1.391	0.014	3.700	-1.031	-4.073	-0.002
71	A	76	LYS	1	0.779	0.885	5.639	2.139	2.139	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.051	-0.029	8.367	0.251	0.251	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.013	6.395	0.416	0.416	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.955	0.962	9.501	0.435	0.435	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.077	0.044	11.803	0.109	0.109	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.797	-0.871	11.606	0.929	0.929	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	-0.009	11.544	0.062	0.062	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.024	-0.020	7.087	0.234	0.234	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.072	-0.019	2.383	-3.471	-0.920	1.158	-0.732	-2.978	0.007
80	A	85	GLY	0	0.087	0.039	6.293	0.108	0.108	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.099	-0.048	4.732	-1.011	-0.820	-0.001	-0.009	-0.182	0.000
82	A	87	LEU	0	-0.003	-0.009	6.662	0.578	0.578	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.851	-0.932	7.143	-0.363	-0.363	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.008	6.808	-0.932	-0.932	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	-0.003	8.372	0.437	0.437	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.031	10.446	-0.228	-0.228	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.001	-0.007	13.224	0.104	0.104	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.056	0.004	16.217	0.092	0.092	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.917	0.930	18.320	0.302	0.302	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.009	-0.003	20.962	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.053	0.024	19.476	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.933	-0.979	20.900	-0.616	-0.616	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.861	-0.903	20.571	-0.548	-0.548	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.070	-0.023	12.949	-0.063	-0.063	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.056	-0.055	16.337	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.922	-0.946	12.352	-1.471	-1.471	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.032	0.009	7.407	0.148	0.148	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.004	-0.002	6.959	-0.148	-0.148	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.007	2.534	-1.347	0.020	0.743	-0.385	-1.726	-0.001
100	A	105	VAL	0	0.007	0.013	3.014	-2.495	-1.006	0.169	-0.709	-0.949	-0.008
101	A	106	THR	0	0.074	0.037	2.367	-7.525	-5.792	7.037	-2.348	-6.422	-0.026
102	A	107	HIS	0	0.083	0.026	4.242	0.860	1.276	-0.001	-0.027	-0.388	0.000
103	A	108	LEU	0	-0.083	-0.035	2.304	-9.772	-4.875	3.873	-2.928	-5.842	0.015
104	A	109	MET	0	-0.006	-0.012	1.776	-9.167	-15.035	16.641	-4.677	-6.096	0.028
105	A	110	GLY	0	-0.026	-0.001	2.992	-7.451	-4.810	0.376	-0.592	-2.424	0.011
106	A	111	ALA	0	-0.011	0.008	4.265	-4.715	-4.203	0.017	-0.016	-0.514	0.000
107	A	112	ASP	-1	-0.812	-0.904	6.166	-3.034	-3.034	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.032	-0.001	8.126	0.132	0.132	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.035	-0.012	9.302	0.270	0.270	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.089	-0.054	6.670	0.077	0.077	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.060	0.035	10.147	0.137	0.137	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.001	0.004	13.323	0.034	0.034	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.883	0.948	10.782	0.995	0.995	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.083	-0.041	12.652	0.013	0.013	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.013	0.015	14.459	0.069	0.069	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.919	0.962	17.985	-0.448	-0.448	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.038	0.031	17.624	0.073	0.073	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.020	-0.012	21.634	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.741	-0.884	24.204	0.264	0.264	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.855	-0.909	25.132	0.548	0.548	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.063	0.039	20.505	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.008	-0.003	20.700	0.025	0.025	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.029	-0.016	21.662	0.025	0.025	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.044	17.510	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.009	-0.008	15.177	0.031	0.031	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.030	-0.034	17.248	0.006	0.006	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.034	-0.042	18.246	0.020	0.020	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.024	0.001	15.294	0.099	0.099	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.034	0.000	13.046	0.049	0.049	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.014	14.076	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.793	0.881	16.619	-0.707	-0.707	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.024	0.004	12.367	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.046	-0.034	11.207	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.889	0.942	13.462	-0.309	-0.309	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.046	0.047	11.070	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.004	0.017	8.624	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.106	-0.078	11.672	-0.179	-0.179	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.073	-0.041	14.087	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.006	0.007	12.300	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.945	-0.976	13.334	-0.497	-0.497	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.052	-0.008	7.482	-0.180	-0.180	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.042	-0.036	9.679	0.168	0.168	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.019	-0.015	5.540	-1.398	-1.398	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.856	0.909	7.073	0.738	0.738	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.906	-0.966	7.489	-1.738	-1.738	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.042	0.040	9.016	0.021	0.021	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.955	0.972	10.568	1.830	1.830	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.054	0.020	11.514	0.114	0.114	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.005	-0.015	7.716	0.357	0.357	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.081	-0.020	7.010	-1.837	-1.837	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.013	-0.003	7.700	1.141	1.141	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.039	0.018	5.744	-0.448	-0.448	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.033	-0.027	7.851	-0.098	-0.098	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.051	-0.025	9.882	0.264	0.264	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.952	-1.002	10.831	2.558	2.558	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.931	-0.941	13.565	1.612	1.612	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.079	-0.060	14.771	-0.258	-0.258	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.887	13.004	1.573	1.573	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.035	-0.014	11.082	0.283	0.283	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.852	0.917	6.874	-1.674	-1.674	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.014	0.001	6.457	-0.152	-0.152	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.012	-0.014	2.481	-2.139	1.052	0.915	-0.988	-3.117	0.005
163	A	168	ASP	-1	-0.876	-0.936	2.240	-13.953	-11.278	6.977	-3.466	-6.186	-0.005
164	A	169	PHE	0	0.020	-0.007	1.851	-8.948	-13.989	11.578	-0.325	-6.213	0.010
165	A	170	GLY	0	0.039	0.018	3.002	-4.726	-3.694	0.148	-0.381	-0.799	-0.006
166	A	171	LEU	0	-0.035	-0.010	2.042	2.176	-2.293	8.726	-1.206	-3.051	0.001
167	A	172	ALA	0	-0.069	-0.057	5.370	0.217	0.245	-0.001	-0.001	-0.026	0.000
168	A	173	ARG	1	0.916	0.967	8.725	1.198	1.198	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.042	0.036	9.433	0.044	0.044	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.037	-0.017	12.653	0.206	0.206	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.878	-0.949	15.972	-1.015	-1.015	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.950	-0.964	19.171	-1.170	-1.170	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.869	-0.941	13.340	-2.271	-2.271	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	0.008	13.518	0.022	0.022	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.034	-0.022	18.204	0.164	0.164	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.015	21.674	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.013	-0.005	20.545	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.002	0.009	17.289	-0.067	-0.067	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.064	0.018	14.206	0.055	0.055	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.094	-0.073	13.929	0.067	0.067	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.844	0.900	14.787	0.883	0.883	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	-0.009	17.306	0.073	0.073	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.039	-0.066	15.140	0.024	0.024	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.911	0.959	11.000	1.098	1.098	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.025	16.594	0.028	0.028	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.019	0.012	18.710	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.752	-0.864	19.269	-0.397	-0.397	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.006	0.004	13.531	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.064	-0.008	17.994	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.013	-0.026	19.357	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.048	-0.015	18.940	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.008	-0.011	21.365	0.030	0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.011	-0.020	21.873	0.032	0.032	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.010	0.002	17.936	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.008	0.030	12.889	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.017	16.803	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.091	0.030	14.324	0.027	0.027	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.054	0.030	15.152	0.054	0.054	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.075	-0.036	13.320	0.010	0.010	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.681	-0.825	11.440	0.004	0.004	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.018	-0.003	14.167	0.048	0.048	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.013	0.001	17.663	0.023	0.023	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.021	0.001	14.469	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.000	0.004	15.227	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.042	0.021	17.186	0.013	0.013	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.092	-0.042	18.567	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.010	0.002	13.953	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.025	0.029	18.423	0.024	0.024	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.011	-0.008	21.110	0.016	0.016	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.830	-0.872	17.083	-0.517	-0.517	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.040	-0.025	16.779	0.013	0.013	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.023	-0.004	20.471	0.036	0.036	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.064	-0.029	23.630	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.023	0.016	20.227	0.005	0.005	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.854	0.919	20.234	0.136	0.136	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.023	0.022	18.866	0.025	0.025	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.033	0.022	21.090	0.027	0.027	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.001	-0.018	22.302	0.022	0.022	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.016	0.014	21.911	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.011	-0.006	23.133	0.015	0.015	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.018	-0.026	23.691	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.856	-0.919	24.683	-0.574	-0.574	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.050	0.015	20.201	0.069	0.069	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.003	-0.002	24.290	0.039	0.039	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.891	-0.949	27.888	-0.400	-0.400	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.055	0.008	20.088	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.001	0.008	25.769	0.036	0.036	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.938	0.970	26.718	0.385	0.385	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.006	26.576	0.040	0.040	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.006	0.000	22.796	0.033	0.033	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.019	-0.019	27.236	0.031	0.031	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.940	0.991	30.286	0.239	0.239	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.007	0.011	27.389	0.021	0.021	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.009	-0.017	26.918	0.025	0.025	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.024	0.021	30.273	0.013	0.013	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.035	-0.017	31.291	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.009	-0.006	29.797	0.014	0.014	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.039	32.227	0.007	0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.028	-0.013	33.728	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.912	-0.947	32.303	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.044	0.022	26.696	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.008	0.000	29.926	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.913	0.942	31.442	0.190	0.190	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.769	0.860	27.520	0.220	0.220	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.039	0.011	26.756	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.026	0.009	25.894	0.013	0.013	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.004	0.008	26.077	0.008	0.008	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.971	28.129	-0.315	-0.315	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.004	-0.002	29.690	0.021	0.021	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.037	0.021	27.155	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.883	0.943	29.232	0.334	0.334	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.025	31.607	0.015	0.015	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.087	0.057	30.142	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.008	0.024	28.724	0.016	0.016	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.048	-0.025	32.492	0.014	0.014	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.090	-0.058	35.158	0.013	0.013	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.015	31.909	0.007	0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.035	-0.019	36.550	0.014	0.014	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.006	-0.011	37.364	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.002	-0.008	33.788	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.009	0.014	35.977	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.931	31.762	0.073	0.073	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.061	-0.021	33.561	0.009	0.009	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.006	-0.002	34.497	0.011	0.011	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.099	0.027	27.798	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.036	0.030	32.887	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.058	-0.031	35.236	0.017	0.017	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.011	30.087	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.019	-0.023	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.017	0.008	31.021	0.025	0.025	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.022	-0.010	31.668	0.007	0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.008	0.012	29.736	0.024	0.024	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.027	0.005	30.438	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.000	31.582	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.004	0.007	30.508	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.039	0.018	27.342	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.024	-0.019	27.679	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.783	-0.857	29.714	0.025	0.025	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.012	0.009	23.080	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.027	-0.001	23.741	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.903	-0.944	26.090	-0.065	-0.065	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.820	0.904	26.798	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.006	20.457	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.051	-0.015	22.171	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.011	0.014	24.371	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.003	-0.002	24.364	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.833	-0.914	24.704	-0.247	-0.247	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.004	0.006	20.919	0.026	0.026	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.813	-0.880	22.782	-0.232	-0.232	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.789	0.880	25.114	0.175	0.175	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.682	0.828	19.447	0.270	0.270	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.002	0.020	22.525	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	-0.007	20.373	0.007	0.007	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.064	0.024	17.197	0.013	0.013	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.005	19.367	0.026	0.026	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.016	-0.005	21.808	0.006	0.006	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.014	21.438	0.007	0.007	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	0.005	19.229	0.006	0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.040	23.169	0.016	0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.112	-0.069	26.054	0.001	0.001	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.019	-0.006	27.856	0.024	0.024	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.063	24.428	0.020	0.020	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.002	-0.007	22.173	0.023	0.023	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	-0.003	26.487	0.023	0.023	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.048	-0.024	27.533	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.052	-0.059	23.220	0.046	0.046	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.114	-0.058	24.572	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.800	-0.903	24.730	0.349	0.349	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.031	24.665	0.005	0.005	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.987	-0.989	25.495	0.190	0.190	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.874	-0.933	21.636	0.527	0.527	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.782	-0.851	20.027	0.378	0.378	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.013	17.593	-0.070	-0.070	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.028	17.762	0.028	0.028	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.019	-0.019	13.782	0.018	0.018	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.899	-0.938	15.683	-0.227	-0.227	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.012	-0.017	15.177	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.017	7.995	-0.150	-0.150	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.847	-0.888	13.895	-0.781	-0.781	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.007	-0.016	10.964	-0.320	-0.320	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.026	-0.039	13.453	-0.033	-0.033	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.010	-0.016	9.009	0.048	0.048	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.714	-0.831	10.001	-1.872	-1.872	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.038	-0.008	14.216	0.027	0.027	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.897	0.967	17.112	0.885	0.885	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.917	-0.949	17.631	-0.987	-0.987	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.020	-0.014	17.245	0.064	0.064	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	-0.009	19.807	-0.047	-0.047	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.010	-0.015	17.833	-0.070	-0.070	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.877	-0.945	18.281	-0.981	-0.981	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.928	19.936	-0.806	-0.806	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.011	14.024	-0.099	-0.099	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.909	0.984	14.909	0.922	0.922	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.047	0.006	16.590	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.020	0.009	15.031	0.002	0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.045	-0.048	11.205	-0.164	-0.164	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.024	0.000	13.594	-0.044	-0.044	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.865	-0.923	15.847	-0.882	-0.882	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.916	-0.957	12.025	-1.350	-1.350	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.017	-0.009	10.784	-0.070	-0.070	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.047	-0.025	12.909	0.110	0.110	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.023	16.108	0.100	0.100	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.047	-0.007	10.291	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.015	13.903	0.128	0.128	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.043	12.907	-0.054	-0.054	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.946	11.949	0.257	0.257	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:GK3)