FMO DATABASE

FMODB ID: XVG1P

Calculation Name: 2ZAZ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

ligand 3-letter code: GK1

PDB ID: 2ZAZ

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	-5732799.429918
FMO2-HF: Nuclear repulsion	5592367.168133
FMO2-HF: Total energy	-140432.261785
FMO2-MP2: Total energy	-140841.222998

3D Structure

Snapshot

Ligand structure

GK1

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.
-97.214	-67.622	52.847	-26.284	-56.155	-0.005

Interactive mode: IFIE and PIEDA for fragment #347(A:362:GK1)

Summations of interaction energy for fragment #347(A:362:GK1)

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.
-97.214	-67.622	52.847	-26.284	-56.155	0.005

Interaction energy analysis for fragmet #347(A:362:GK1)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.007

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	0.850	0.905	16.023	-0.389	-0.389	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.063	19.114	-0.057	-0.057	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.024	0.016	13.749	0.070	0.070	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.031	-0.030	14.839	-0.054	-0.054	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.944	0.968	16.393	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.023	0.009	14.954	0.021	0.021	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.936	-0.965	16.154	0.133	0.133	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.017	-0.005	11.894	0.051	0.051	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.001	-0.026	11.387	0.014	0.014	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.946	0.978	14.569	0.190	0.190	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.018	0.032	11.866	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.035	0.018	15.161	0.101	0.101	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.018	0.014	6.499	0.002	0.002	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.917	-0.976	13.040	0.326	0.326	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.001	0.004	10.240	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.033	-0.012	11.879	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.869	-0.955	14.299	0.708	0.708	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.811	0.896	13.139	-0.842	-0.842	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.058	-0.039	10.010	0.191	0.191	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.006	-0.001	12.844	-0.138	-0.138	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.011	-0.017	11.689	0.156	0.156	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.012	-0.002	10.157	0.443	0.443	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.014	-0.007	7.591	-0.682	-0.682	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.010	0.002	7.496	0.976	0.976	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.007	0.006	2.921	-4.702	-1.107	2.763	-1.534	-4.825	0.009
26	A	31	GLY	0	-0.001	0.005	3.558	-3.998	-2.673	0.126	-0.387	-1.064	-0.002
27	A	32	SER	0	-0.018	-0.027	4.372	0.567	0.679	0.000	-0.014	-0.099	0.000
28	A	33	GLY	0	-0.033	-0.002	7.486	0.251	0.251	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.015	0.004	6.229	-0.499	-0.499	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.021	0.012	8.138	0.525	0.525	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.024	0.002	7.193	0.396	0.396	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.021	-0.006	6.716	-0.582	-0.582	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.003	0.000	2.403	-3.033	-0.458	2.725	-1.117	-4.183	0.010
34	A	39	CYS	0	-0.045	-0.013	5.003	-0.581	-0.373	-0.001	-0.013	-0.195	0.000
35	A	40	ALA	0	0.044	0.039	4.534	0.433	0.768	-0.001	-0.019	-0.315	0.000
36	A	41	ALA	0	0.018	0.008	6.659	-1.652	-1.652	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	-0.007	9.435	0.580	0.580	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.709	-0.800	10.734	0.840	0.840	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.037	-0.044	12.567	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.892	0.956	15.372	-0.730	-0.730	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.002	-0.028	12.640	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.000	0.013	14.896	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.007	0.005	9.289	0.213	0.213	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.952	0.983	7.377	-4.058	-4.058	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.005	5.935	0.154	0.154	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.010	0.006	2.350	-0.686	1.379	3.150	-1.328	-3.887	0.011
47	A	52	VAL	0	-0.004	-0.003	3.420	-3.847	-2.827	0.099	-0.289	-0.829	-0.002
48	A	53	LYS	1	0.842	0.904	2.212	-5.910	-3.084	5.118	-2.407	-5.537	0.028
49	A	54	LYS	1	0.871	0.935	3.712	-0.701	-0.576	0.017	0.062	-0.203	0.000
50	A	55	LEU	0	-0.020	-0.019	6.227	-0.187	-0.187	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.010	0.016	8.817	0.089	0.089	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.873	0.915	11.980	0.337	0.337	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.055	0.037	11.672	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.069	0.011	13.598	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.012	0.033	17.057	0.036	0.036	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.031	0.015	18.481	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.041	18.658	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.002	0.003	16.884	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.084	-0.044	14.304	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.047	0.036	13.825	0.000	0.000	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.864	0.931	14.431	0.357	0.357	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.880	0.939	10.192	0.816	0.816	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.017	-0.002	9.696	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.043	0.024	9.680	0.021	0.021	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.781	0.863	10.213	0.542	0.542	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.828	-0.896	3.500	0.449	1.168	0.037	-0.239	-0.516	-0.001
67	A	72	LEU	0	-0.016	-0.004	6.397	0.029	0.029	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.860	0.922	8.026	0.188	0.188	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.001	-0.003	7.650	0.002	0.002	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.009	-0.007	2.285	-1.227	-0.373	1.078	-0.402	-1.530	-0.004
71	A	76	LYS	1	0.771	0.867	6.339	0.053	0.053	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.046	-0.013	9.618	0.045	0.045	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.074	-0.021	8.173	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.939	0.969	10.253	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.105	0.051	12.248	0.009	0.009	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.844	-0.924	11.798	0.221	0.221	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.027	-0.010	11.243	0.067	0.067	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.009	8.198	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.074	-0.026	2.838	-1.733	0.114	0.177	-0.477	-1.547	0.003
80	A	85	GLY	0	0.081	0.041	6.745	0.190	0.190	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.086	-0.046	4.662	-0.533	-0.358	-0.001	-0.007	-0.167	0.000
82	A	87	LEU	0	0.009	-0.005	6.821	0.239	0.239	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.839	-0.914	7.437	0.597	0.597	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.010	0.006	7.051	-0.301	-0.301	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.025	-0.009	8.612	0.095	0.095	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.002	-0.035	10.802	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.009	-0.003	13.255	0.021	0.021	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.070	0.005	16.236	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.934	0.939	18.659	-0.198	-0.198	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.001	0.000	21.435	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.052	0.027	20.370	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.906	-0.964	21.563	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.919	-0.941	21.199	0.099	0.099	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.063	-0.019	13.627	0.007	0.007	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.036	-0.053	16.993	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.932	-0.941	12.389	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.031	0.011	8.011	0.024	0.024	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.014	-0.005	6.881	0.058	0.058	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.022	0.011	3.095	-0.931	0.005	0.106	-0.199	-0.843	-0.001
100	A	105	VAL	0	0.014	0.008	3.222	-1.495	-0.302	0.070	-0.572	-0.690	-0.005
101	A	106	THR	0	0.044	0.025	2.470	-6.073	-2.188	2.352	-1.849	-4.388	-0.014
102	A	107	HIS	0	0.065	0.023	4.589	0.623	1.148	0.000	-0.086	-0.439	0.000
103	A	108	LEU	0	-0.041	-0.016	2.260	-10.878	-6.301	4.870	-3.138	-6.310	-0.001
104	A	109	MET	0	-0.038	-0.034	1.885	-11.942	-21.262	22.928	-5.802	-7.805	0.040
105	A	110	GLY	0	-0.017	-0.003	2.463	-4.089	-1.968	1.188	-0.616	-2.693	-0.017
106	A	111	ALA	0	0.012	0.018	4.475	-3.133	-2.880	0.002	-0.062	-0.193	0.000
107	A	112	ASP	-1	-0.824	-0.920	7.090	-1.687	-1.687	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.059	0.013	8.619	0.099	0.099	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.015	-0.010	10.576	0.327	0.327	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.083	-0.045	7.637	0.004	0.004	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.039	0.034	11.119	0.115	0.115	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.007	-0.007	13.934	0.044	0.044	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.907	0.958	13.576	1.022	1.022	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.090	-0.042	13.250	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.030	0.021	14.376	0.085	0.085	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.926	0.968	17.884	0.102	0.102	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.026	0.022	18.050	0.047	0.047	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.031	-0.017	21.848	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.739	-0.872	24.123	-0.136	-0.136	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.839	-0.896	24.523	0.050	0.050	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.061	0.034	20.195	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.010	20.338	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.016	21.506	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.046	16.931	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.009	15.059	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.009	-0.018	16.997	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.037	-0.031	18.784	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	0.003	14.617	0.044	0.044	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.012	13.677	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.014	-0.014	15.263	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.824	0.916	16.584	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.018	0.003	13.525	0.018	0.018	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.018	-0.024	13.199	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.874	0.941	15.278	0.092	0.092	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.014	0.033	12.685	0.014	0.014	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.004	-0.006	10.289	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.086	-0.078	14.061	0.046	0.046	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.008	17.178	0.024	0.024	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.007	0.004	15.497	0.024	0.024	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.939	-0.969	17.339	-0.252	-0.252	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.084	-0.032	11.111	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.025	-0.020	14.077	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.023	-0.031	6.375	0.402	0.402	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.809	0.878	10.575	0.632	0.632	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.905	-0.944	9.021	-2.198	-2.198	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.073	0.057	9.786	-0.359	-0.359	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.905	0.952	9.857	2.649	2.649	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.057	0.021	10.972	-0.192	-0.192	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.018	-0.014	8.762	0.253	0.253	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.075	-0.035	5.914	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.013	0.014	7.309	0.157	0.157	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.033	0.015	5.752	0.067	0.067	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.010	-0.013	7.767	-0.115	-0.115	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.072	-0.039	9.353	0.151	0.151	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.949	-0.999	10.638	1.104	1.104	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.908	-0.923	13.233	0.736	0.736	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.108	-0.077	14.470	-0.184	-0.184	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.888	12.204	0.709	0.709	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.013	10.656	0.125	0.125	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.844	0.911	6.138	-0.485	-0.485	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.002	0.009	7.583	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.002	-0.011	3.285	-1.393	0.247	0.086	-0.423	-1.303	0.002
163	A	168	ASP	-1	-0.864	-0.934	2.021	-34.639	-28.882	5.879	-5.866	-5.769	-0.051
164	A	169	PHE	0	0.068	0.027	2.987	1.233	1.092	0.079	0.553	-0.490	0.000
165	A	170	GLY	0	0.001	-0.007	5.267	0.579	0.614	-0.001	-0.001	-0.034	0.000
166	A	171	LEU	0	-0.017	0.005	3.829	0.077	0.427	0.001	-0.052	-0.301	0.000
167	A	172	ALA	0	-0.081	-0.048	7.426	0.277	0.277	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.943	0.962	10.817	0.567	0.567	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.006	-0.008	10.641	0.163	0.163	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.030	-0.007	14.303	0.174	0.174	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.873	-0.946	17.699	-0.692	-0.692	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.964	-0.974	20.459	-0.830	-0.830	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.849	-0.924	14.495	-1.515	-1.515	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.046	0.015	14.846	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.030	-0.022	18.932	0.103	0.103	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.019	0.017	21.974	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	-0.008	21.531	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.004	0.013	17.763	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.065	0.015	14.939	0.017	0.017	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.110	-0.090	13.307	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.841	0.898	15.159	0.795	0.795	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.050	-0.003	17.937	0.042	0.042	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.049	15.333	0.025	0.025	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.926	0.983	12.911	1.202	1.202	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.050	0.027	18.048	0.056	0.056	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.023	0.007	20.772	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.750	-0.866	22.485	-0.481	-0.481	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.008	-0.003	16.894	0.007	0.007	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.065	-0.010	20.850	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.019	-0.024	21.680	0.006	0.006	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.044	-0.016	22.823	0.009	0.009	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	-0.006	24.814	0.032	0.032	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.009	-0.014	25.722	0.034	0.034	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.019	-0.001	23.204	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.038	0.046	16.925	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.064	0.015	20.200	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.110	0.042	17.721	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.011	0.003	18.278	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.042	-0.032	16.218	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.691	-0.816	13.955	-0.840	-0.840	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	-0.001	16.287	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.010	19.345	0.047	0.047	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.009	-0.012	15.247	0.006	0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	0.003	16.040	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.039	17.855	0.035	0.035	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.099	-0.046	18.750	0.021	0.021	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.018	-0.001	13.961	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.019	18.391	0.038	0.038	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.008	-0.006	21.116	0.040	0.040	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.826	-0.888	18.133	-0.841	-0.841	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.025	-0.009	17.666	0.022	0.022	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.022	-0.003	21.523	0.049	0.049	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.072	-0.035	24.839	0.017	0.017	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.011	-0.003	21.630	0.022	0.022	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.852	0.920	21.627	0.401	0.401	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.025	0.025	19.724	0.015	0.015	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.015	22.048	0.044	0.044	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.020	-0.013	22.773	0.050	0.050	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.025	22.826	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.012	-0.015	23.854	0.033	0.033	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.062	-0.059	24.325	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.840	-0.910	25.154	-0.507	-0.507	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.060	0.023	21.982	0.028	0.028	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.001	0.003	25.598	0.022	0.022	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.850	-0.922	28.457	-0.450	-0.450	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.005	20.859	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.026	-0.009	26.487	0.017	0.017	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.937	0.965	28.134	0.370	0.370	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.010	0.002	26.771	0.027	0.027	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.013	-0.001	23.844	0.020	0.020	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.022	28.168	0.025	0.025	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.949	0.989	31.552	0.324	0.324	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.006	0.005	27.893	0.021	0.021	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.009	-0.025	28.159	0.022	0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.001	0.018	31.501	0.016	0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.010	-0.009	33.113	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	0.006	32.786	0.009	0.009	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.039	0.029	34.699	0.012	0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.015	-0.020	36.650	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.909	-0.949	35.930	-0.196	-0.196	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.053	0.029	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.006	-0.006	33.215	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.919	0.956	35.001	0.173	0.173	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.788	0.869	31.129	0.246	0.246	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.046	0.010	30.143	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.036	0.000	30.242	0.009	0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.006	0.018	30.108	0.018	0.018	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.897	-0.968	32.120	-0.227	-0.227	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	-0.002	33.306	0.010	0.010	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.026	0.018	30.449	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.883	0.954	32.413	0.247	0.247	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.005	-0.020	34.889	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.066	0.049	32.120	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.018	0.012	31.274	0.005	0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.032	-0.031	34.892	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.090	-0.044	37.486	0.011	0.011	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.056	-0.021	33.791	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.015	-0.010	38.412	0.009	0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.014	-0.011	38.981	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.013	-0.007	34.778	0.006	0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.008	0.010	37.636	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.898	0.953	32.744	0.220	0.220	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.045	-0.011	34.263	0.010	0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	0.006	35.263	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.085	0.020	28.406	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.030	33.134	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.060	-0.037	35.568	0.010	0.010	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.066	-0.015	30.549	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.018	27.209	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.037	0.010	31.783	0.019	0.019	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.039	-0.017	33.040	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.003	0.010	30.317	0.011	0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.021	0.014	30.243	0.007	0.007	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.045	0.003	31.763	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.006	31.121	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.053	0.031	27.633	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.017	28.345	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.800	-0.892	30.307	-0.180	-0.180	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.008	0.001	23.978	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.015	24.294	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.928	-0.972	26.849	-0.227	-0.227	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.852	0.932	28.123	0.165	0.165	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.012	21.632	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.008	22.952	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.016	0.017	25.846	0.018	0.018	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.005	-0.004	26.737	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.839	-0.912	27.383	-0.282	-0.282	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.075	0.014	24.091	0.007	0.007	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.889	-0.922	25.985	-0.260	-0.260	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.791	0.888	28.403	0.225	0.225	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.701	0.849	22.148	0.435	0.435	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.006	0.014	24.035	0.013	0.013	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	-0.007	22.885	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.068	0.020	19.052	0.011	0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.002	21.102	0.022	0.022	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.010	-0.004	23.656	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.004	22.791	0.015	0.015	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.002	0.006	20.596	0.006	0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.031	0.034	24.448	0.020	0.020	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.064	27.285	0.013	0.013	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.005	28.733	0.008	0.008	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.097	-0.080	24.719	0.008	0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.007	22.836	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	-0.001	26.775	0.018	0.018	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.051	-0.035	27.088	0.022	0.022	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.047	-0.051	22.687	0.027	0.027	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.113	-0.062	24.238	0.007	0.007	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.790	-0.895	24.673	0.090	0.090	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.107	-0.040	25.379	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.978	-0.986	27.004	0.031	0.031	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.888	-0.940	21.389	0.156	0.156	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.778	-0.850	21.113	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.004	0.006	18.698	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.028	19.282	-0.032	-0.032	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.013	16.216	0.027	0.027	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.940	17.626	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.022	-0.032	17.935	-0.025	-0.025	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.024	0.016	12.456	0.015	0.015	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.856	-0.895	17.286	-0.172	-0.172	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.023	-0.009	15.853	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.020	-0.024	17.795	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.040	-0.028	13.342	0.000	0.000	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.714	-0.835	14.899	-0.447	-0.447	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.027	0.006	18.827	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.911	0.971	20.316	0.186	0.186	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.951	21.932	-0.271	-0.271	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.023	-0.021	20.503	0.019	0.019	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.001	-0.004	23.110	-0.022	-0.022	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.003	-0.011	19.809	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.865	-0.942	20.221	-0.120	-0.120	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.868	-0.923	21.791	-0.126	-0.126	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.048	-0.023	17.062	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.892	0.957	16.982	0.092	0.092	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.042	0.007	17.683	0.019	0.019	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.020	0.005	17.334	0.011	0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.027	-0.031	12.165	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.018	0.011	14.289	0.016	0.016	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.861	-0.928	16.408	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.908	-0.946	12.837	-0.079	-0.079	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.044	-0.016	11.240	0.006	0.006	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.032	-0.013	13.291	0.036	0.036	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.046	-0.029	16.459	0.022	0.022	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.005	10.334	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.015	14.138	0.037	0.037	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.081	-0.035	12.977	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.952	12.001	0.424	0.424	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:362:GK1)