FMO DATABASE

FMODB ID: P3KLP

Calculation Name: 3MPT-A-Xray9

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: 2017-05-17

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. 1.20160629

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	-5746377.519567
FMO2-HF: Nuclear repulsion	5606397.304928
FMO2-HF: Total energy	-139980.214639
FMO2-MP2: Total energy	-140389.322785

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.
-77.631	-50.965	54.363	-24.229	-56.801	0.002

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.
-77.631	-50.965	54.363	-24.229	-56.801	-0.002

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 : -0.002 / q_NPA : -0.006

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	0.842	0.901	15.708	0.341	0.341	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.097	0.061	18.826	0.012	0.012	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.013	13.226	-0.047	-0.047	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.037	-0.046	14.758	0.059	0.059	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.923	0.955	16.074	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.034	0.007	14.786	0.028	0.028	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.952	-0.965	15.943	0.308	0.308	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.033	0.022	11.943	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.007	-0.006	10.048	0.000	0.000	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.926	0.966	14.081	-0.513	-0.513	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	0.013	13.094	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.036	0.008	15.691	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.035	-0.010	6.907	0.037	0.037	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.891	-0.966	12.906	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.009	0.007	10.110	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.048	-0.016	11.400	0.048	0.048	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.869	-0.955	13.946	-0.269	-0.269	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.778	0.887	12.738	0.929	0.929	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.038	-0.013	9.616	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.024	0.025	12.677	0.127	0.127	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.023	-0.017	13.688	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.005	0.000	9.850	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.007	0.010	9.367	0.122	0.122	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.010	-0.019	9.188	0.026	0.026	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.008	-0.004	4.833	-0.260	-0.260	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.003	0.014	6.431	0.184	0.184	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.066	-0.049	6.696	0.393	0.393	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.081	0.057	3.433	-0.592	0.264	0.024	-0.274	-0.606	0.002
29	A	34	ALA	0	0.025	0.009	4.097	-3.349	-3.028	0.000	-0.052	-0.269	0.000
30	A	35	TYR	0	-0.004	-0.006	5.884	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.038	0.008	7.690	-0.742	-0.742	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.020	-0.013	6.877	1.183	1.183	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.054	0.032	2.856	-1.905	-0.315	0.249	-0.496	-1.343	0.001
34	A	39	CYS	0	-0.060	-0.009	5.267	-0.333	-0.199	-0.001	-0.005	-0.129	0.000
35	A	40	ALA	0	0.053	0.042	5.997	-0.469	-0.469	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.002	0.000	7.999	0.176	0.176	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.007	0.003	10.123	-0.130	-0.130	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.715	-0.820	10.844	-0.892	-0.892	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.035	-0.041	12.759	0.049	0.049	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.884	0.937	15.249	0.553	0.553	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.023	12.670	0.024	0.024	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.007	14.935	0.037	0.037	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.001	0.009	9.296	0.062	0.062	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.956	0.981	7.267	0.164	0.164	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.005	-0.011	6.111	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.008	-0.002	2.789	-0.611	0.869	0.660	-0.564	-1.576	0.002
47	A	52	VAL	0	-0.006	-0.007	3.509	-2.087	-1.224	0.039	-0.301	-0.601	-0.002
48	A	53	LYS	1	0.811	0.864	2.468	-12.960	-9.850	5.824	-2.448	-6.487	0.028
49	A	54	LYS	1	0.867	0.948	3.714	-1.294	-1.161	0.006	0.025	-0.164	0.000
50	A	55	LEU	0	-0.029	-0.018	6.165	0.499	0.499	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.026	-0.013	8.728	-0.414	-0.414	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.921	0.958	11.948	-0.709	-0.709	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.080	0.058	11.245	0.047	0.047	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.054	-0.001	13.198	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.019	-0.001	16.674	0.008	0.008	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.042	0.010	18.421	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.092	0.038	18.716	0.012	0.012	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.018	0.010	16.908	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.093	-0.053	14.832	0.053	0.053	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.045	0.028	13.885	0.027	0.027	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.880	0.918	14.397	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.919	0.969	11.498	-1.076	-1.076	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.020	-0.001	9.717	0.074	0.074	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.003	0.010	9.687	-0.158	-0.158	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.773	0.806	10.225	-0.258	-0.258	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.822	-0.878	3.662	1.702	2.257	0.024	-0.159	-0.419	-0.001
67	A	72	LEU	0	-0.005	0.001	6.513	-0.522	-0.522	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.873	0.930	8.036	0.174	0.174	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.032	-0.009	7.568	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.006	-0.015	2.353	-1.572	-0.590	1.221	-0.412	-1.792	-0.004
71	A	76	LYS	1	0.767	0.842	6.227	0.654	0.654	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.042	-0.015	9.540	0.066	0.066	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.096	-0.019	7.975	0.186	0.186	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.960	0.971	9.995	0.597	0.597	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.086	0.056	11.792	0.095	0.095	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.817	-0.906	11.331	-0.601	-0.601	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.028	-0.002	10.437	0.006	0.006	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.024	-0.016	7.690	0.080	0.080	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.076	-0.022	2.680	-1.952	0.073	0.696	-0.537	-2.184	0.002
80	A	85	GLY	0	0.084	0.043	5.926	0.154	0.154	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.081	-0.042	4.085	-1.236	-1.048	0.001	-0.030	-0.159	0.000
82	A	87	LEU	0	-0.019	-0.025	6.178	0.438	0.438	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.838	-0.925	6.722	-0.591	-0.591	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.011	6.156	-0.465	-0.465	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.001	0.000	7.916	0.222	0.222	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.017	10.224	0.082	0.082	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.000	-0.001	13.070	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.066	-0.009	15.903	0.004	0.004	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.905	0.897	18.090	0.078	0.078	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.006	-0.005	20.712	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.053	0.026	19.351	0.010	0.010	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.921	-0.971	20.752	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.856	-0.875	20.707	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.064	-0.016	12.549	0.020	0.020	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.034	-0.037	16.361	0.034	0.034	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.955	12.123	0.410	0.410	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	-0.003	7.279	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.006	6.565	0.424	0.424	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.013	2.311	-1.280	-0.564	1.692	-0.661	-1.746	0.001
100	A	105	VAL	0	0.021	0.010	2.781	-3.152	-1.283	0.405	-0.927	-1.348	-0.012
101	A	106	THR	0	0.058	0.039	2.030	-3.938	-4.767	9.841	-2.849	-6.162	-0.021
102	A	107	HIS	0	0.067	0.028	4.234	-0.260	0.420	0.000	-0.138	-0.542	0.000
103	A	108	LEU	0	-0.055	-0.011	2.058	-16.335	-13.079	7.516	-3.973	-6.799	-0.008
104	A	109	MET	0	-0.013	-0.011	1.838	-8.679	-11.006	11.312	-3.937	-5.048	0.032
105	A	110	GLY	0	0.035	0.014	2.142	-4.707	-6.626	7.614	-2.032	-3.662	-0.026
106	A	111	ALA	0	-0.033	-0.023	2.686	-2.794	-0.215	2.890	-1.972	-3.496	0.003
107	A	112	ASP	-1	-0.831	-0.899	2.772	-3.821	-1.344	1.115	0.085	-3.678	-0.006
108	A	113	LEU	0	0.049	0.011	3.625	-0.124	0.135	0.022	-0.031	-0.249	0.000
109	A	114	ASN	0	-0.011	-0.014	7.060	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.049	-0.019	3.456	-0.296	-0.049	0.005	-0.049	-0.203	0.000
111	A	116	ILE	0	-0.002	0.011	7.572	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.027	-0.021	10.271	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.889	0.945	9.699	-0.314	-0.314	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.065	-0.032	10.256	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.049	0.040	11.955	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.919	0.960	15.378	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.030	0.029	13.707	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.042	-0.022	17.913	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.728	-0.848	19.558	0.004	0.004	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.861	-0.911	20.563	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.073	0.034	15.834	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.005	15.786	0.004	0.004	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.034	-0.012	17.295	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.056	0.043	13.638	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.000	-0.001	10.476	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.015	-0.026	13.780	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.062	-0.072	15.954	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.029	-0.010	12.166	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.048	-0.015	11.482	-0.063	-0.063	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.018	13.785	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.840	0.932	15.858	0.293	0.293	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.029	0.014	12.912	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.034	-0.040	13.254	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.860	0.920	14.977	0.241	0.241	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.037	12.203	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.011	0.010	10.162	0.005	0.005	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.096	-0.064	13.691	0.027	0.027	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.082	-0.026	16.874	0.027	0.027	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.005	0.004	14.972	0.010	0.010	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.938	-0.963	16.835	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.068	-0.026	10.991	0.028	0.028	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.028	-0.025	13.962	0.017	0.017	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.032	-0.039	7.666	0.019	0.019	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.873	0.908	11.407	0.027	0.027	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.858	-0.930	10.091	0.907	0.907	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.056	0.055	10.695	0.078	0.078	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.912	0.951	10.199	-0.850	-0.850	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.030	9.016	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.002	-0.012	6.056	-0.123	-0.123	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.098	-0.043	5.391	0.124	0.124	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.021	-0.012	5.918	-0.183	-0.183	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.017	0.011	2.398	-2.200	-0.696	1.451	-0.836	-2.119	0.008
153	A	158	VAL	0	-0.002	-0.003	3.651	0.297	0.426	0.007	0.137	-0.273	0.000
154	A	159	ASN	0	-0.067	-0.040	4.882	-0.006	0.167	-0.001	-0.006	-0.166	0.000
155	A	160	GLU	-1	-0.917	-0.984	7.025	0.222	0.222	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.908	-0.926	10.171	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.094	-0.071	10.178	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.831	-0.874	10.040	-0.090	-0.090	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.023	-0.016	7.523	0.234	0.234	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.822	0.885	5.454	0.600	0.600	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.017	0.011	6.636	0.128	0.128	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.013	-0.011	2.609	-4.832	-1.091	1.630	-0.985	-4.387	0.006
163	A	168	ASP	-1	-0.901	-0.947	3.125	2.243	3.966	0.122	-0.794	-1.051	-0.007
164	A	169	PHE	0	0.001	0.010	4.852	0.217	0.368	-0.001	-0.008	-0.143	0.000
165	A	170	GLY	0	-0.006	-0.004	7.502	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.013	-0.007	5.959	0.072	0.072	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.006	0.013	9.696	0.045	0.045	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.749	0.838	11.615	-0.482	-0.482	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.002	-0.026	10.905	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.004	0.001	14.799	-0.144	-0.144	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.801	-0.879	18.023	0.340	0.340	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.937	-0.960	20.600	0.477	0.477	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.852	-0.920	14.757	1.023	1.023	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.054	0.012	15.229	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.035	-0.010	19.507	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.034	0.019	22.185	0.020	0.020	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.021	-0.015	19.861	0.003	0.003	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.012	17.753	0.016	0.016	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.076	0.025	13.947	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.118	-0.086	13.687	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.845	0.901	15.542	-0.320	-0.320	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.038	-0.009	16.260	-0.035	-0.035	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.040	-0.043	14.199	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.905	0.969	14.560	-0.386	-0.386	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.023	19.013	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.029	0.012	21.688	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.744	-0.852	23.422	0.086	0.086	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.004	0.007	17.648	0.005	0.005	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.089	-0.023	21.710	0.029	0.029	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.023	-0.025	22.610	0.014	0.014	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.055	-0.019	23.338	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.000	-0.010	25.741	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.016	26.513	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.006	0.014	23.680	0.025	0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.030	0.039	17.675	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.070	0.055	20.661	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.121	0.035	18.065	0.006	0.006	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.011	-0.021	18.737	0.004	0.004	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.045	-0.029	17.193	0.010	0.010	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.707	-0.838	14.838	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.009	0.000	17.173	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.015	0.002	20.037	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.007	-0.008	15.795	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	-0.002	15.627	0.012	0.012	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.056	0.031	17.022	0.005	0.005	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.090	-0.032	17.565	0.012	0.012	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.011	0.003	12.267	0.012	0.012	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.024	15.389	0.000	0.000	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.009	-0.011	17.612	0.003	0.003	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.908	14.714	0.207	0.207	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.015	12.610	0.005	0.005	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.023	-0.004	16.491	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.074	-0.021	20.089	0.002	0.002	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	0.001	17.720	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.862	0.914	18.292	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.025	17.333	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.019	0.022	18.974	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.024	-0.011	20.728	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.014	0.025	20.742	0.019	0.019	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	-0.015	21.914	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.028	-0.038	23.213	0.025	0.025	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.876	-0.918	25.347	0.212	0.212	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.076	0.028	22.855	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.004	0.000	26.313	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.865	-0.940	27.585	0.152	0.152	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.059	0.002	21.412	0.008	0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.016	0.011	26.315	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.937	0.962	28.745	-0.136	-0.136	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.035	-0.009	25.342	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.011	0.008	24.215	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.022	27.703	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.931	0.986	30.699	-0.093	-0.093	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.000	26.295	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.020	-0.027	27.710	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.015	30.882	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.009	-0.002	33.331	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.018	0.002	33.224	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.040	0.030	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.006	-0.022	37.736	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.942	-0.986	36.722	0.012	0.012	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.041	0.031	30.605	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.031	0.005	34.083	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.920	0.960	36.109	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.777	0.867	31.795	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.038	0.011	31.258	0.004	0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.014	-0.001	31.180	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.040	0.037	30.839	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.801	-0.909	32.827	0.060	0.060	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.019	-0.008	33.855	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.020	0.012	31.206	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.799	0.888	33.180	-0.062	-0.062	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.005	-0.001	35.521	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.009	0.013	32.937	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.019	0.019	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.019	-0.025	35.644	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.099	-0.039	38.223	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.046	-0.017	34.558	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.013	-0.010	39.267	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.003	-0.011	39.251	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.031	-0.018	34.476	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.001	0.011	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.889	0.945	31.560	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.031	-0.003	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	-0.002	33.189	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.100	0.035	26.592	0.004	0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.028	29.735	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.044	-0.036	32.001	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.057	-0.006	27.227	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.032	-0.028	23.384	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.010	0.017	27.633	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.016	28.499	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.012	-0.002	25.635	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.018	-0.005	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.005	27.544	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.004	0.002	27.586	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.028	23.494	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.034	-0.019	25.204	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.770	-0.859	27.450	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.016	0.001	22.039	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.037	-0.001	21.207	0.001	0.001	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.925	-0.971	24.778	0.025	0.025	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.836	0.908	27.190	0.023	0.023	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.004	0.020	20.006	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.053	-0.017	22.052	0.008	0.008	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.001	0.007	25.515	0.005	0.005	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.002	-0.007	27.548	0.003	0.003	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.864	-0.939	28.412	0.026	0.026	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.065	0.013	24.778	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.851	-0.895	26.378	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.818	0.908	28.766	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.693	0.842	22.686	-0.042	-0.042	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.005	0.012	24.264	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.042	-0.001	23.035	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.026	19.027	0.007	0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.003	-0.009	21.084	0.001	0.001	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	0.005	23.313	0.011	0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.021	-0.010	22.417	0.009	0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	0.001	19.702	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.033	23.470	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.113	-0.060	25.452	0.006	0.006	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.025	-0.010	26.326	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.085	20.725	0.002	0.002	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.022	0.002	19.603	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.026	0.005	23.867	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.043	-0.025	24.111	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.065	-0.059	19.573	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.107	-0.069	22.475	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.805	-0.904	23.828	-0.160	-0.160	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.032	24.579	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.977	26.259	-0.176	-0.176	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.905	-0.952	20.897	-0.307	-0.307	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.783	-0.837	20.443	-0.185	-0.185	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.013	0.022	18.074	0.017	0.017	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.025	-0.024	18.715	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.012	15.730	-0.036	-0.036	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.896	-0.934	17.497	-0.393	-0.393	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.030	17.865	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.004	0.002	12.593	-0.055	-0.055	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.844	-0.893	17.162	-0.153	-0.153	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.042	0.000	15.883	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.053	-0.036	17.784	0.050	0.050	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.030	-0.022	13.461	0.032	0.032	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.697	-0.777	14.711	0.053	0.053	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.051	0.005	18.746	0.037	0.037	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.938	0.984	20.424	0.094	0.094	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.930	-0.964	21.995	0.097	0.097	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.014	20.467	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.014	-0.005	23.221	0.030	0.030	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.037	-0.027	19.669	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.868	-0.941	19.984	0.070	0.070	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.875	-0.931	21.341	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.007	16.888	-0.032	-0.032	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.889	0.969	16.466	-0.129	-0.129	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.007	0.000	16.836	-0.041	-0.041	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.047	0.023	17.114	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.044	11.515	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.027	0.003	13.507	-0.077	-0.077	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.852	-0.920	15.481	-0.240	-0.240	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.891	-0.925	12.222	-0.546	-0.546	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.048	0.000	10.578	-0.110	-0.110	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.014	12.421	-0.056	-0.056	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.064	-0.051	15.595	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.007	9.744	-0.032	-0.032	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.031	-0.014	13.391	0.057	0.057	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.064	-0.038	12.311	-0.066	-0.066	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.943	11.392	-0.718	-0.718	0.000	0.000	0.000	0.000

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