FMO DATABASE

FMODB ID: P56ZX

Calculation Name: 3BX5-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1r)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide

ligand 3-letter code: 304

PDB ID: 3BX5

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	-5792689.725942
FMO2-HF: Nuclear repulsion	5652316.954045
FMO2-HF: Total energy	-140372.771897
FMO2-MP2: Total energy	-140782.432234

3D Structure

Snapshot

Ligand structure

304

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.
-112.861	-101.683	120.191	-41.762	-89.614	0.090

Interactive mode: IFIE and PIEDA for fragment #347(A:501:304)

Summations of interaction energy for fragment #347(A:501:304)

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.
-112.861	-101.683	120.191	-41.762	-89.614	-0.09

Interaction energy analysis for fragmet #347(A:501:304)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.039

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	0.856	0.907	16.117	0.340	0.340	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.019	0.025	19.013	0.012	0.012	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.036	0.010	13.025	-0.023	-0.023	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.010	-0.038	14.067	0.048	0.048	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.967	1.007	15.842	0.013	0.013	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.058	0.000	14.593	0.041	0.041	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.988	-0.978	16.237	0.132	0.132	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.011	0.033	11.688	0.006	0.006	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.102	0.073	12.016	0.001	0.001	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.897	0.939	15.781	-0.257	-0.257	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.038	-0.039	12.973	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.028	0.009	15.265	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.028	-0.034	6.517	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.936	-0.981	12.513	-0.167	-0.167	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.008	9.739	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.026	-0.007	11.154	0.062	0.062	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.822	-0.939	13.722	-0.254	-0.254	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.751	0.876	12.031	0.739	0.739	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.024	-0.051	9.381	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.038	0.054	12.515	0.085	0.085	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.032	-0.027	13.210	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.002	0.007	9.413	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.009	8.143	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.031	-0.027	7.944	0.155	0.155	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.036	0.024	3.079	-1.067	-0.425	0.137	-0.140	-0.639	0.001
26	A	31	GLY	0	0.012	0.007	3.688	0.195	0.501	0.007	-0.089	-0.224	0.000
27	A	32	SER	0	-0.017	-0.058	4.473	0.536	0.614	0.000	-0.014	-0.065	0.000
28	A	33	GLY	0	0.006	0.053	7.432	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.025	0.003	6.045	0.211	0.211	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.047	0.025	2.167	-4.169	-10.265	22.985	-3.841	-13.048	-0.026
31	A	36	GLY	0	0.007	0.009	4.725	1.444	1.634	-0.001	-0.007	-0.182	0.000
32	A	37	SER	0	-0.049	-0.039	7.430	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.040	0.016	2.927	-3.439	-1.252	0.274	-0.617	-1.845	0.003
34	A	39	CYS	0	-0.068	-0.027	5.000	-0.401	-0.401	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.034	0.038	5.572	-0.216	-0.216	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.006	-0.009	7.403	-0.140	-0.140	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.022	-0.013	9.754	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.698	-0.844	10.407	-0.765	-0.765	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.027	-0.013	12.166	0.042	0.042	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.895	0.950	14.598	0.464	0.464	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.019	-0.018	12.037	0.046	0.046	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.048	-0.012	15.119	0.026	0.026	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.045	0.038	8.265	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.908	0.961	8.069	0.636	0.636	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.044	0.006	5.787	0.145	0.145	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.011	-0.006	2.381	-0.265	1.518	2.088	-1.247	-2.623	0.009
47	A	52	VAL	0	-0.017	-0.012	2.908	-4.095	-2.549	0.493	-0.720	-1.319	-0.007
48	A	53	LYS	1	0.916	0.963	2.330	-7.341	-4.047	7.354	-3.428	-7.220	0.034
49	A	54	LYS	1	0.856	0.942	3.563	-1.292	-1.253	0.011	0.162	-0.212	0.000
50	A	55	LEU	0	-0.007	-0.006	5.262	0.700	0.700	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.009	-0.014	7.916	0.062	0.062	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.891	0.950	11.243	-0.309	-0.309	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.081	0.054	10.910	0.035	0.035	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.062	0.019	12.533	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.014	0.008	15.921	0.039	0.039	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.044	-0.008	16.967	0.003	0.003	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.086	0.023	17.015	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.032	0.017	13.412	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.108	-0.062	12.621	0.025	0.025	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.045	0.028	11.877	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.841	0.932	12.662	-0.063	-0.063	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.849	0.909	8.451	-0.398	-0.398	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	-0.004	7.717	-0.489	-0.489	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.004	0.023	8.334	-0.380	-0.380	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.787	0.850	6.330	0.148	0.148	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.802	-0.895	1.778	-22.103	-25.396	13.724	-5.012	-5.419	-0.066
67	A	72	LEU	0	-0.034	-0.015	4.530	-0.340	-0.236	-0.001	-0.009	-0.094	0.000
68	A	73	ARG	1	0.880	0.932	7.009	0.630	0.630	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.024	0.017	3.883	0.068	0.259	0.001	-0.022	-0.170	0.000
70	A	75	LEU	0	-0.021	-0.019	2.098	-1.489	-0.660	5.116	-1.351	-4.595	0.004
71	A	76	LYS	1	0.768	0.868	5.226	1.031	1.051	-0.001	-0.002	-0.018	0.000
72	A	77	HIS	0	-0.037	-0.006	8.216	0.058	0.058	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.075	-0.022	5.928	0.069	0.069	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.941	0.975	8.968	-0.070	-0.070	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.101	0.047	11.295	0.096	0.096	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.865	-0.926	11.236	0.609	0.609	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.053	-0.036	11.111	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.008	6.453	0.586	0.586	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.072	-0.011	2.540	-4.088	-1.545	2.009	-1.165	-3.388	0.013
80	A	85	GLY	0	0.096	0.042	5.812	0.089	0.089	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.076	-0.046	5.206	-0.761	-0.761	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.011	-0.014	6.420	0.160	0.160	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.848	-0.903	7.104	-0.673	-0.673	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.006	0.012	6.680	-0.519	-0.519	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.019	0.001	7.806	0.272	0.272	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.017	-0.025	10.211	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.035	-0.007	12.704	0.011	0.011	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.028	0.040	15.610	0.051	0.051	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.917	0.942	18.106	0.173	0.173	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.014	-0.013	20.487	0.007	0.007	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.045	19.200	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.980	-1.017	20.430	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.902	-0.930	21.046	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.099	-0.033	12.496	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.017	-0.033	16.084	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.928	-0.960	12.315	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	0.000	7.254	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.015	6.435	0.276	0.276	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.026	0.007	2.242	-1.429	-0.215	1.153	-0.491	-1.877	-0.001
100	A	105	VAL	0	0.009	0.003	2.704	-3.055	-1.241	0.633	-0.968	-1.479	-0.013
101	A	106	THR	0	0.072	0.060	2.126	-10.611	-7.010	5.810	-2.895	-6.517	-0.025
102	A	107	HIS	0	0.070	0.022	3.938	-0.317	0.191	-0.001	-0.019	-0.488	0.000
103	A	108	LEU	0	-0.091	-0.046	2.573	-7.968	-3.776	2.536	-2.137	-4.590	0.003
104	A	109	MET	0	-0.004	0.006	1.990	-9.937	-11.893	12.666	-3.808	-6.902	0.035
105	A	110	GLY	0	0.039	0.024	1.796	-19.236	-21.036	11.557	-5.181	-4.576	-0.066
106	A	111	ALA	0	-0.048	-0.023	2.960	-2.454	-1.057	0.155	-0.354	-1.198	-0.002
107	A	112	ASP	-1	-0.758	-0.873	2.194	-2.698	-2.011	4.151	-1.446	-3.392	-0.016
108	A	113	LEU	0	0.070	0.013	3.657	0.049	0.197	0.031	0.026	-0.205	0.000
109	A	114	ASN	0	-0.092	-0.042	6.467	0.215	0.215	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.078	-0.055	5.809	0.419	0.419	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.038	0.031	7.247	0.224	0.224	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.051	0.050	9.961	0.134	0.134	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.848	0.928	11.544	0.329	0.329	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.056	-0.037	13.246	0.019	0.019	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.093	-0.045	15.042	0.073	0.073	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.954	0.980	16.149	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.024	0.031	12.670	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.005	-0.001	17.016	0.049	0.049	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.753	-0.895	18.526	0.118	0.118	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.834	-0.915	19.893	0.002	0.002	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.063	0.036	13.779	0.070	0.070	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.055	-0.027	15.074	0.040	0.040	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.047	-0.028	16.425	0.088	0.088	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.099	0.050	13.855	0.100	0.100	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.009	-0.003	10.011	0.091	0.091	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.040	13.035	0.210	0.210	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.045	-0.037	15.139	0.132	0.132	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.044	0.008	12.109	0.137	0.137	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.053	-0.021	10.727	0.241	0.241	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.028	-0.019	13.169	0.160	0.160	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.853	0.933	15.605	-0.467	-0.467	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.032	0.015	11.653	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.055	-0.042	10.710	0.061	0.061	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.889	0.961	12.788	-0.524	-0.524	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.035	0.026	10.395	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.008	-0.005	7.931	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.102	-0.072	11.138	-0.230	-0.230	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.082	-0.029	13.986	-0.129	-0.129	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.008	0.008	12.428	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.946	-0.972	13.747	0.274	0.274	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.034	-0.007	7.838	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.033	-0.024	10.835	0.155	0.155	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.066	-0.029	6.079	-1.238	-1.238	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.781	1.076	8.373	-0.871	-0.871	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.879	-0.949	8.762	1.847	1.847	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.029	0.031	9.213	0.521	0.521	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.872	0.931	9.734	-3.214	-3.214	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.038	8.282	0.517	0.517	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.001	-0.012	5.407	-0.478	-0.478	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.039	-0.027	4.508	1.870	2.130	-0.001	-0.011	-0.248	0.000
151	A	156	LEU	0	-0.057	-0.012	5.292	1.030	1.030	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.030	0.013	2.233	0.147	-2.939	6.424	-1.075	-2.263	0.004
153	A	158	VAL	0	-0.007	-0.022	3.372	0.989	0.688	0.030	0.646	-0.375	0.000
154	A	159	ASN	0	0.076	0.031	4.797	-2.556	-2.509	-0.001	-0.006	-0.040	0.000
155	A	160	GLU	-1	-0.929	-0.956	7.338	-1.351	-1.351	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.886	-0.964	10.275	-0.293	-0.293	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.139	-0.059	10.066	0.138	0.138	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.869	-0.912	9.934	0.122	0.122	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.055	-0.028	7.690	-0.257	-0.257	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.893	0.942	6.074	-0.805	-0.805	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.022	-0.012	6.162	0.404	0.404	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.006	-0.003	2.505	-4.585	0.294	1.338	-1.550	-4.668	0.012
163	A	168	ASP	-1	-0.928	-0.973	1.740	5.455	-0.133	18.267	-6.438	-6.241	0.018
164	A	169	PHE	0	-0.010	-0.020	2.883	-4.016	-4.308	0.289	1.925	-1.922	-0.002
165	A	170	GLY	0	0.059	0.022	3.701	-2.206	-1.675	0.017	-0.215	-0.334	-0.001
166	A	171	LEU	0	-0.028	0.002	2.374	-0.940	-0.380	0.941	-0.263	-1.238	-0.001
167	A	172	ALA	0	-0.013	-0.032	5.592	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.752	1.014	8.697	-0.499	-0.499	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.014	-0.023	10.167	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.074	-0.260	9.594	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.865	-0.954	11.414	0.685	0.685	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.799	-0.914	13.485	0.124	0.124	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.789	-0.867	14.319	0.263	0.263	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.028	0.017	11.948	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.021	0.005	16.479	0.059	0.059	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.059	0.034	13.712	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.028	-0.035	10.162	0.009	0.009	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.021	0.008	13.160	0.016	0.016	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.005	0.027	11.782	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.002	-0.050	13.911	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.877	0.956	16.400	-0.462	-0.462	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	-0.013	15.633	0.007	0.007	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.023	-0.082	13.751	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.832	0.933	12.559	-1.078	-1.078	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.060	0.025	17.572	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.018	0.001	19.634	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.800	-0.892	20.678	0.516	0.516	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.035	-0.009	15.745	0.003	0.003	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.092	-0.034	19.117	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.024	-0.024	21.949	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.050	-0.027	24.930	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.074	0.028	17.374	0.030	0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.102	-0.004	23.751	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.031	-0.001	23.069	0.007	0.007	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.023	-0.013	15.603	0.043	0.043	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.054	0.039	18.754	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.169	0.073	15.462	0.038	0.038	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.048	-0.009	15.887	0.110	0.110	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.008	-0.007	14.488	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.704	-0.832	12.050	1.507	1.507	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	-0.002	14.535	0.041	0.041	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.009	0.023	17.636	-0.083	-0.083	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.023	-0.024	14.597	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.026	0.014	14.264	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.039	0.013	15.910	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.089	-0.048	17.094	-0.087	-0.087	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.001	11.162	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.033	14.746	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	-0.004	16.689	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.838	-0.863	14.548	0.396	0.396	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.013	0.000	11.799	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.013	0.019	15.729	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.063	-0.031	19.440	-0.047	-0.047	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.002	-0.006	17.381	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.831	0.907	18.283	-0.137	-0.137	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.033	0.020	16.887	0.002	0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.031	0.032	18.689	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.017	-0.010	20.156	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.013	20.416	0.058	0.058	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.019	0.005	21.444	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.041	-0.022	22.465	0.035	0.035	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.878	-0.980	24.251	0.357	0.357	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.064	0.013	20.875	0.048	0.048	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.004	0.017	24.752	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.830	-0.907	26.651	0.305	0.305	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.040	0.014	21.347	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.005	0.010	25.502	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.908	0.938	27.153	-0.243	-0.243	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.030	-0.020	24.651	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.050	0.035	23.245	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.032	-0.004	26.987	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.910	0.992	29.780	-0.244	-0.244	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.019	0.020	25.382	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.028	26.876	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.030	0.005	29.975	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.048	-0.042	32.233	0.021	0.021	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.030	-0.020	31.167	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.071	0.050	33.436	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.014	35.613	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.910	-0.966	33.417	0.202	0.202	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.019	0.019	28.901	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.004	-0.014	32.221	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.898	0.958	34.310	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.813	0.910	29.338	-0.263	-0.263	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.006	0.012	29.193	0.012	0.012	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.021	0.014	28.529	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.026	0.011	28.675	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.870	-0.971	30.759	0.163	0.163	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.030	0.028	30.970	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.011	0.005	29.196	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.899	0.959	31.184	-0.186	-0.186	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.068	-0.039	34.297	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.051	0.024	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.008	-0.003	30.181	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.055	-0.029	33.960	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.069	-0.014	36.968	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.003	33.006	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.033	-0.026	37.530	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.034	0.009	37.616	0.007	0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.018	0.006	33.068	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.028	0.036	36.541	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.945	0.989	28.837	-0.269	-0.269	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.054	-0.028	31.351	-0.015	-0.015	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	-0.009	32.332	0.007	0.007	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.086	0.042	25.774	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.015	0.020	29.128	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.045	-0.036	31.108	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.050	-0.020	26.725	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.047	-0.022	22.818	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.029	0.003	26.970	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.038	-0.017	28.130	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.011	0.017	24.642	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.051	0.026	24.923	0.009	0.009	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.048	0.004	26.488	0.022	0.022	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.003	0.004	26.759	0.018	0.018	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.024	22.695	0.025	0.025	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.030	-0.016	24.256	0.034	0.034	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.866	-0.924	26.530	0.231	0.231	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.043	0.027	21.180	0.018	0.018	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.014	20.460	0.035	0.035	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.977	-1.002	23.916	0.247	0.247	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.854	0.939	26.237	-0.229	-0.229	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.002	0.020	19.214	0.021	0.021	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.017	0.004	21.227	0.033	0.033	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.037	-0.009	24.807	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.025	-0.012	25.200	0.032	0.032	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.830	-0.902	25.955	0.300	0.300	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.069	0.036	22.313	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.893	-0.946	23.760	0.316	0.316	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.836	0.898	26.310	-0.266	-0.266	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.685	0.847	20.272	-0.532	-0.532	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.011	0.027	22.304	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.025	-0.009	20.398	0.055	0.055	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.032	16.682	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.022	0.012	18.732	-0.025	-0.025	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.000	-0.006	20.999	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.016	20.791	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.005	0.002	18.503	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.016	0.034	22.448	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.090	-0.044	24.625	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.057	0.015	25.569	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.107	-0.064	19.993	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.008	-0.020	18.876	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	-0.015	23.428	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.091	-0.039	21.884	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.050	-0.042	19.389	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.056	22.309	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.827	-0.916	23.987	0.126	0.126	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.081	-0.038	24.196	0.025	0.025	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.987	24.590	0.162	0.162	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.869	-0.917	21.026	0.249	0.249	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.802	-0.869	19.375	0.411	0.411	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.008	-0.011	16.974	0.008	0.008	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.019	-0.018	17.021	0.088	0.088	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.023	13.510	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.935	-0.951	15.474	0.105	0.105	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.028	-0.034	15.253	0.031	0.031	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.043	0.021	8.989	-0.122	-0.122	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.866	-0.916	14.003	-0.036	-0.036	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.036	0.004	11.582	-0.086	-0.086	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.026	-0.034	14.084	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.050	-0.040	9.902	0.013	0.013	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.724	-0.843	11.029	-0.132	-0.132	0.000	0.000	0.000	0.000
324	A	329	SER	0	0.021	0.016	14.968	0.026	0.026	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.826	0.933	17.970	0.094	0.094	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.899	-0.943	18.571	0.029	0.029	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.040	-0.020	18.170	0.003	0.003	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.012	-0.002	20.795	0.013	0.013	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.002	0.020	18.234	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.861	-0.946	18.805	-0.163	-0.163	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.887	-0.941	20.559	-0.114	-0.114	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.023	-0.006	15.041	-0.047	-0.047	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.899	0.973	15.670	0.108	0.108	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.006	-0.002	16.559	-0.065	-0.065	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.053	0.043	15.650	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.034	-0.033	11.193	-0.096	-0.096	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.014	13.663	-0.068	-0.068	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.874	-0.940	15.920	-0.307	-0.307	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.911	-0.949	12.141	-0.505	-0.505	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.039	-0.020	10.818	-0.051	-0.051	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.052	-0.022	12.962	0.018	0.018	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.068	-0.025	16.515	0.014	0.014	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.010	-0.003	10.836	0.000	0.000	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.026	-0.017	14.221	0.032	0.032	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.094	-0.043	13.139	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.943	11.669	-0.206	-0.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:501:304)