FMO DATABASE

FMODB ID: XM5ZX

Calculation Name: 3MPT-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3MPT

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	-5750785.304519
FMO2-HF: Nuclear repulsion	5610804.832469
FMO2-HF: Total energy	-139980.47205
FMO2-MP2: Total energy	-140389.253971

3D Structure

Snapshot

Ligand structure

1GK

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.
-83.498	-55.328	52.383	-23.961	-56.592	0.003

Interactive mode: IFIE and PIEDA for fragment #347(A:361:1GK)

Summations of interaction energy for fragment #347(A:361:1GK)

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.
-83.498	-55.328	52.383	-23.961	-56.592	-0.003

Interaction energy analysis for fragmet #347(A:361:1GK)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.005

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	0.843	0.902	15.751	0.346	0.346	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.098	0.061	18.854	0.013	0.013	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.011	0.013	13.242	-0.048	-0.048	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.045	14.756	0.057	0.057	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.923	0.957	16.096	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.034	0.008	14.846	0.023	0.023	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.949	-0.964	15.953	0.330	0.330	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.036	0.020	11.962	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.003	-0.010	10.122	0.022	0.022	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.933	0.968	14.091	-0.542	-0.542	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.001	0.014	13.094	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.035	0.009	15.691	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.027	-0.009	6.919	0.050	0.050	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.893	-0.968	12.901	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.006	10.133	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.045	-0.015	11.416	0.042	0.042	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.865	-0.953	13.982	-0.278	-0.278	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.784	0.897	12.760	0.959	0.959	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.046	-0.020	9.668	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.024	0.026	12.717	0.131	0.131	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.016	-0.019	13.725	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.000	0.004	9.888	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.028	0.019	9.400	0.090	0.090	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.037	-0.029	9.199	0.018	0.018	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.009	-0.008	4.844	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.003	0.017	6.436	0.169	0.169	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.060	-0.044	6.696	0.433	0.433	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.074	0.051	3.420	-0.535	0.339	0.025	-0.287	-0.613	0.002
29	A	34	ALA	0	-0.003	-0.007	4.108	-3.416	-3.102	0.000	-0.052	-0.262	0.000
30	A	35	TYR	0	-0.019	-0.020	5.877	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.043	0.011	7.706	-0.766	-0.766	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.017	-0.010	6.877	1.295	1.295	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.050	0.029	2.901	-1.879	-0.295	0.225	-0.489	-1.320	0.001
34	A	39	CYS	0	-0.073	-0.008	5.278	-0.439	-0.300	-0.001	-0.005	-0.133	0.000
35	A	40	ALA	0	0.050	0.037	6.026	-0.416	-0.416	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.003	-0.001	7.984	0.212	0.212	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.004	0.005	10.131	-0.163	-0.163	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.720	-0.823	10.899	-0.922	-0.922	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.038	-0.044	12.804	0.042	0.042	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.889	0.934	15.294	0.574	0.574	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.003	-0.022	12.681	0.015	0.015	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.009	14.906	0.034	0.034	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.009	0.007	9.277	0.044	0.044	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.960	0.983	7.308	0.377	0.377	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.007	-0.012	6.077	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.009	0.001	2.861	-0.718	0.816	0.614	-0.584	-1.563	0.003
47	A	52	VAL	0	-0.010	-0.008	3.552	-1.758	-0.918	0.035	-0.286	-0.589	-0.002
48	A	53	LYS	1	0.829	0.889	2.450	-13.050	-10.189	5.807	-2.322	-6.347	0.024
49	A	54	LYS	1	0.878	0.958	3.703	-1.412	-1.282	0.006	0.029	-0.166	0.000
50	A	55	LEU	0	-0.036	-0.020	6.180	0.530	0.530	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.024	-0.013	8.700	-0.418	-0.418	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.927	0.962	11.917	-0.754	-0.754	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.072	0.055	11.244	0.048	0.048	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.057	0.000	13.188	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.014	0.002	16.667	0.012	0.012	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.046	0.012	18.413	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.092	0.037	18.708	0.012	0.012	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.019	0.011	16.923	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.096	-0.055	14.823	0.062	0.062	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.042	0.024	13.889	0.024	0.024	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.891	0.935	14.397	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.920	0.968	11.510	-1.146	-1.146	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.023	0.001	9.714	0.077	0.077	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.002	0.012	9.691	-0.172	-0.172	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.791	0.829	10.246	-0.293	-0.293	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.844	-0.906	3.664	1.519	2.073	0.023	-0.165	-0.412	-0.001
67	A	72	LEU	0	-0.004	0.002	6.535	-0.552	-0.552	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.877	0.935	8.052	0.183	0.183	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.032	-0.011	7.602	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.007	-0.016	2.394	-1.621	-0.577	1.087	-0.392	-1.738	-0.004
71	A	76	LYS	1	0.787	0.868	6.253	0.676	0.676	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.041	-0.014	9.563	0.059	0.059	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.097	-0.023	7.977	0.192	0.192	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.955	0.973	10.017	0.628	0.628	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.088	0.054	11.796	0.098	0.098	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.817	-0.906	11.317	-0.685	-0.685	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.031	-0.006	10.425	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.020	-0.016	7.708	0.115	0.115	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.070	-0.017	2.687	-1.829	0.167	0.663	-0.511	-2.148	0.002
80	A	85	GLY	0	0.088	0.043	5.945	0.234	0.234	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.089	-0.045	4.147	-1.262	-1.084	0.000	-0.029	-0.150	0.000
82	A	87	LEU	0	-0.011	-0.018	6.201	0.446	0.446	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.834	-0.920	6.757	-0.590	-0.590	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.018	0.003	6.183	-0.445	-0.445	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.006	0.002	7.940	0.216	0.216	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.011	-0.016	10.235	0.086	0.086	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.001	13.081	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.060	-0.006	15.914	0.003	0.003	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.906	0.926	18.104	0.073	0.073	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.017	-0.011	20.733	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.053	0.025	19.405	0.011	0.011	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.917	-0.970	20.760	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.857	-0.902	20.716	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.062	-0.016	12.560	0.022	0.022	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.042	-0.046	16.412	0.034	0.034	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.955	12.109	0.443	0.443	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.018	-0.004	7.288	-0.117	-0.117	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.007	0.005	6.545	0.432	0.432	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.019	0.012	2.354	-1.343	-0.561	1.526	-0.615	-1.693	0.000
100	A	105	VAL	0	0.017	0.006	2.806	-2.946	-1.044	0.361	-0.948	-1.315	-0.012
101	A	106	THR	0	0.038	0.030	2.092	-8.834	-8.444	8.930	-2.829	-6.491	-0.017
102	A	107	HIS	0	0.102	0.037	4.203	-0.502	0.212	0.000	-0.147	-0.566	0.000
103	A	108	LEU	0	-0.061	-0.011	2.025	-17.125	-13.893	7.891	-4.266	-6.857	-0.011
104	A	109	MET	0	-0.022	-0.015	1.840	-8.476	-10.760	11.128	-3.844	-4.999	0.031
105	A	110	GLY	0	0.039	0.015	2.194	-4.717	-6.095	6.876	-1.906	-3.591	-0.025
106	A	111	ALA	0	-0.041	-0.021	2.680	-2.878	-0.299	2.918	-1.978	-3.519	0.003
107	A	112	ASP	-1	-0.823	-0.900	2.751	-3.341	-0.884	1.121	0.086	-3.665	-0.006
108	A	113	LEU	0	0.046	0.009	3.609	-0.194	0.065	0.022	-0.030	-0.252	0.000
109	A	114	ASN	0	-0.013	-0.012	6.916	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.054	-0.027	3.501	-0.300	-0.061	0.004	-0.044	-0.198	0.000
111	A	116	ILE	0	0.001	0.012	7.613	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.024	-0.018	10.271	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.886	0.945	9.772	-0.374	-0.374	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.065	-0.033	10.097	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.053	0.041	11.965	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.922	0.962	15.399	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.023	0.026	13.717	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.041	-0.020	17.905	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.732	-0.854	19.562	0.009	0.009	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.862	-0.914	20.599	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.066	0.029	15.839	0.003	0.003	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.007	-0.001	15.800	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.013	17.318	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.060	0.042	13.666	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.001	-0.001	10.509	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.017	-0.027	13.816	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.057	-0.072	15.989	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.021	-0.010	12.218	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.048	-0.014	11.540	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.017	13.834	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.843	0.934	15.913	0.329	0.329	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.029	0.014	12.940	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.038	-0.042	13.302	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.870	0.930	15.004	0.249	0.249	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.034	0.033	12.225	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.010	0.011	10.199	0.006	0.006	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.097	-0.065	13.711	0.023	0.023	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.077	-0.028	16.897	0.025	0.025	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.003	0.006	14.982	0.008	0.008	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.937	-0.964	16.849	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.068	-0.027	11.021	0.028	0.028	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.022	-0.022	13.903	0.018	0.018	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.050	-0.044	7.676	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.861	0.913	11.439	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.873	-0.963	10.112	1.088	1.088	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.051	0.047	10.721	0.119	0.119	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.902	0.951	10.229	-1.071	-1.071	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.067	0.029	9.030	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.001	-0.011	6.061	-0.132	-0.132	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.117	-0.045	5.413	0.435	0.435	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.011	-0.007	5.899	-0.244	-0.244	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.015	0.013	2.431	-2.098	-0.598	1.405	-0.809	-2.096	0.008
153	A	158	VAL	0	0.000	-0.003	3.697	0.120	0.261	0.006	0.118	-0.265	0.000
154	A	159	ASN	0	-0.071	-0.039	4.896	-0.058	0.117	-0.001	-0.006	-0.168	0.000
155	A	160	GLU	-1	-0.911	-0.982	7.036	0.060	0.060	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.914	-0.929	10.167	-0.096	-0.096	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.090	-0.069	10.239	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.835	-0.877	10.085	-0.179	-0.179	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.021	7.590	0.222	0.222	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.839	0.898	5.463	0.833	0.833	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.014	0.011	6.694	0.237	0.237	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.010	-0.008	2.650	-4.913	-1.179	1.595	-0.972	-4.357	0.006
163	A	168	ASP	-1	-0.873	-0.940	3.143	3.293	4.826	0.118	-0.669	-0.982	-0.005
164	A	169	PHE	0	0.038	0.032	4.886	0.226	0.373	-0.001	-0.009	-0.137	0.000
165	A	170	GLY	0	0.026	0.008	7.525	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.035	-0.024	6.136	0.110	0.110	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.017	-0.008	10.033	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.845	0.919	6.067	-2.622	-2.622	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.028	0.011	10.503	0.414	0.414	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.013	-0.003	13.953	-0.137	-0.137	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.873	-0.948	17.750	0.386	0.386	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.948	-0.969	20.595	0.533	0.533	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.860	-0.929	14.762	1.143	1.143	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.028	0.024	15.294	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.028	-0.009	19.521	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.034	0.017	22.185	0.022	0.022	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.023	-0.014	19.928	0.007	0.007	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.004	0.012	17.824	0.017	0.017	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.068	0.020	13.975	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.123	-0.093	13.705	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.852	0.908	15.559	-0.374	-0.374	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.042	-0.012	16.340	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.038	14.217	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.925	0.975	14.627	-0.461	-0.461	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.025	19.039	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.029	0.011	21.715	0.019	0.019	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.749	-0.859	23.468	0.120	0.120	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.005	0.008	17.663	0.004	0.004	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.091	-0.024	21.751	0.030	0.030	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.023	-0.024	22.632	0.013	0.013	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.036	-0.010	23.359	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.011	-0.013	25.763	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.018	26.553	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.012	0.019	23.702	0.028	0.028	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.028	0.032	17.702	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.068	0.061	20.701	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.118	0.031	18.078	0.010	0.010	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.008	-0.027	18.769	0.007	0.007	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.042	-0.028	17.241	0.012	0.012	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.706	-0.841	14.872	0.029	0.029	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.011	0.000	17.207	0.007	0.007	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.013	0.003	20.071	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.006	-0.009	15.847	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.008	-0.003	15.678	0.016	0.016	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.060	0.031	17.060	0.002	0.002	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.090	-0.032	17.579	0.009	0.009	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.001	12.309	0.011	0.011	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.025	15.411	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.010	-0.009	17.634	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.847	-0.915	14.710	0.270	0.270	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.037	-0.013	12.628	0.002	0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.021	-0.003	16.495	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.069	-0.021	20.171	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.001	0.003	17.706	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.859	0.914	18.352	-0.130	-0.130	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.034	0.026	17.341	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.014	0.018	18.973	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.028	-0.008	20.750	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.012	0.023	20.836	0.022	0.022	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	-0.016	21.914	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.035	-0.039	23.289	0.028	0.028	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.863	-0.915	25.420	0.245	0.245	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.085	0.031	22.929	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.005	-0.002	26.332	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.863	-0.937	27.661	0.180	0.180	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.057	0.001	21.437	0.008	0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.017	0.010	26.326	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.931	0.960	28.763	-0.160	-0.160	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.034	-0.009	25.370	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.006	24.284	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.023	-0.021	27.722	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.934	0.989	30.710	-0.113	-0.113	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.004	-0.001	26.333	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.018	-0.028	27.754	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.018	30.907	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.012	-0.002	33.358	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.020	0.002	33.256	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.040	0.030	35.446	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.005	-0.022	37.764	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.945	-0.989	36.755	0.024	0.024	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.040	0.030	30.648	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.026	0.005	34.116	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.920	0.959	36.141	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.787	0.882	31.843	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.037	0.014	31.288	0.005	0.005	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.014	-0.002	31.192	0.001	0.001	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.046	0.040	30.871	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.805	-0.916	32.850	0.074	0.074	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.018	-0.005	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.023	0.015	31.230	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.798	0.887	33.202	-0.078	-0.078	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.002	-0.003	35.545	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.012	0.014	32.965	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.018	0.018	32.023	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.022	-0.029	35.668	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.095	-0.036	38.235	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.017	34.606	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.010	-0.009	39.291	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.008	-0.012	39.269	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.027	-0.017	34.509	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.010	37.410	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.904	0.958	31.596	-0.041	-0.041	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.036	-0.007	32.239	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.007	-0.001	33.209	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.095	0.032	26.626	0.005	0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.036	0.028	29.749	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.048	-0.037	32.015	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.055	-0.006	27.232	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.032	-0.027	23.395	0.006	0.006	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.009	0.015	27.641	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.028	-0.013	28.500	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	0.001	25.644	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.022	-0.003	25.840	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.002	27.562	0.003	0.003	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.005	0.002	27.619	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.052	0.027	23.540	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.020	25.230	0.005	0.005	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.788	-0.876	27.472	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.016	0.001	22.100	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.034	0.000	21.240	0.003	0.003	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.933	-0.978	24.807	0.038	0.038	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.859	0.928	27.231	0.016	0.016	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.003	0.019	19.989	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.050	-0.018	22.078	0.010	0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.002	0.008	25.548	0.004	0.004	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.001	-0.009	27.584	0.005	0.005	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.861	-0.938	28.447	0.044	0.044	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.072	0.014	24.822	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.867	-0.907	26.411	0.009	0.009	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.823	0.911	28.798	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.699	0.853	22.777	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.011	24.328	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.040	-0.004	23.067	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.070	0.024	19.073	0.006	0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.006	-0.006	21.112	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.003	0.002	23.337	0.011	0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.008	22.483	0.008	0.008	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.014	-0.001	19.764	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.033	23.517	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.110	-0.060	25.502	0.006	0.006	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.023	-0.011	26.364	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.083	20.755	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.017	0.001	19.637	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	0.007	23.901	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.045	-0.027	24.174	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.063	-0.056	19.619	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.108	-0.067	22.527	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.800	-0.904	23.832	-0.179	-0.179	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.036	24.579	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.981	-0.976	26.289	-0.189	-0.189	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.902	-0.950	20.882	-0.344	-0.344	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.785	-0.830	20.443	-0.197	-0.197	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.016	0.018	18.091	0.022	0.022	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.026	-0.025	18.729	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.009	15.720	-0.039	-0.039	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.895	-0.932	17.465	-0.412	-0.412	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.017	-0.031	17.892	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.003	0.002	12.618	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.844	-0.896	17.189	-0.150	-0.150	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.039	0.000	15.896	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.045	-0.030	17.809	0.054	0.054	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.032	-0.023	13.485	0.032	0.032	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.723	-0.806	14.720	0.077	0.077	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.050	-0.009	18.766	0.040	0.040	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.941	0.987	20.455	0.088	0.088	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.928	-0.964	22.011	0.113	0.113	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.028	-0.014	20.491	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.018	-0.001	23.232	0.032	0.032	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.032	-0.025	19.679	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.871	-0.943	19.986	0.080	0.080	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.866	-0.928	21.348	0.001	0.001	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.008	16.899	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.974	16.478	-0.145	-0.145	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.029	0.010	16.845	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.007	17.139	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.043	11.546	-0.043	-0.043	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.027	0.004	13.523	-0.081	-0.081	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.853	-0.923	15.500	-0.242	-0.242	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.897	-0.929	12.257	-0.563	-0.563	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.051	-0.009	10.611	-0.113	-0.113	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.034	-0.013	12.443	-0.056	-0.056	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.069	-0.057	15.705	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.006	9.774	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.013	13.421	0.063	0.063	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.067	-0.038	12.338	-0.069	-0.069	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.943	11.398	-0.769	-0.769	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:1GK)