FMO DATABASE

FMODB ID: P912P

Calculation Name: 2RG5-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 279

PDB ID: 2RG5

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	-5794704.057405
FMO2-HF: Nuclear repulsion	5654467.274231
FMO2-HF: Total energy	-140236.783174
FMO2-MP2: Total energy	-140646.704025

3D Structure

Snapshot

Ligand structure

279

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.
-88.959	-88.528	122.282	-35.537	-87.170	0.036

Interactive mode: IFIE and PIEDA for fragment #347(A:501:279)

Summations of interaction energy for fragment #347(A:501:279)

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.
-88.959	-88.528	122.282	-35.537	-87.17	-0.036

Interaction energy analysis for fragmet #347(A:501:279)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : 0.008

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	0.837	0.897	16.056	0.321	0.321	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.067	0.037	18.940	-0.032	-0.032	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.032	0.020	13.023	0.024	0.024	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.055	-0.027	14.248	0.047	0.047	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.980	0.973	16.322	0.019	0.019	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.052	0.011	14.459	0.058	0.058	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.960	-0.977	15.854	0.067	0.067	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.025	0.001	15.399	0.002	0.002	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.006	0.004	10.932	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.981	0.980	15.052	-0.323	-0.323	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.091	-0.046	12.455	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.090	0.050	15.156	0.041	0.041	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.014	0.006	6.642	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.908	-0.955	12.846	-0.170	-0.170	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.001	-0.012	9.539	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.047	-0.013	11.386	0.085	0.085	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.842	-0.921	13.962	0.012	0.012	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.842	0.924	12.521	0.231	0.231	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.034	-0.016	9.624	0.131	0.131	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.027	0.014	12.318	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.009	-0.018	13.324	0.078	0.078	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.029	0.001	9.921	0.143	0.143	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.035	0.017	10.150	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.009	-0.007	9.297	0.359	0.359	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.004	-0.002	3.914	-0.728	-0.264	0.003	-0.072	-0.394	0.000
26	A	31	GLY	0	-0.022	-0.012	7.150	0.031	0.031	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.050	-0.044	7.276	-0.144	-0.144	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.042	0.045	3.607	0.187	0.301	0.003	-0.052	-0.065	0.000
29	A	34	ALA	0	0.005	-0.006	4.473	-0.669	-0.548	-0.001	-0.012	-0.108	0.000
30	A	35	TYR	0	-0.013	-0.043	3.728	-2.484	-1.436	0.032	-0.225	-0.855	0.000
31	A	36	GLY	0	-0.005	-0.001	6.262	-0.599	-0.599	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.035	-0.002	5.347	0.585	0.585	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.024	-0.001	2.258	-2.834	-0.921	2.632	-1.048	-3.498	0.006
34	A	39	CYS	0	-0.090	-0.031	5.229	-0.226	-0.226	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.057	0.047	5.987	0.224	0.224	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.031	-0.023	7.714	-0.663	-0.663	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.041	-0.021	9.369	0.328	0.328	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.748	-0.855	10.937	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.020	-0.026	12.675	0.015	0.015	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.910	0.964	15.242	0.117	0.117	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.011	-0.011	13.378	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.001	0.000	15.222	0.045	0.045	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.017	0.010	10.256	0.076	0.076	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.914	0.968	7.262	-1.738	-1.738	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.020	-0.004	5.582	0.395	0.395	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	0.005	2.167	-0.609	-0.071	3.851	-1.270	-3.119	0.002
47	A	52	VAL	0	-0.008	-0.010	3.261	-3.758	-2.349	0.261	-0.555	-1.114	-0.005
48	A	53	LYS	1	0.881	0.960	2.110	-2.469	-0.806	7.909	-2.664	-6.909	0.025
49	A	54	LYS	1	0.881	0.949	3.967	-1.147	-0.917	0.007	-0.014	-0.224	0.000
50	A	55	LEU	0	0.018	0.005	5.195	0.617	0.617	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.000	-0.018	8.198	0.202	0.202	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.822	0.897	11.749	0.050	0.050	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.054	0.051	10.759	0.059	0.059	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.067	0.015	12.512	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.023	0.031	15.808	0.145	0.145	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	-0.001	16.366	0.048	0.048	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.035	16.537	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.029	0.023	13.778	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.087	-0.038	12.072	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.020	0.033	11.533	-0.246	-0.246	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.901	0.964	12.620	0.431	0.431	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.849	0.911	7.742	0.082	0.082	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.036	-0.041	7.674	-0.605	-0.605	0.000	0.000	0.000	0.000
64	A	69	TYR	0	-0.002	0.021	8.124	-0.541	-0.541	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.747	0.839	6.142	0.870	0.870	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.793	-0.915	1.934	-26.945	-24.488	9.226	-5.415	-6.268	-0.060
67	A	72	LEU	0	-0.006	0.008	3.809	-1.761	-1.360	0.005	-0.141	-0.264	-0.001
68	A	73	ARG	1	0.920	0.955	6.624	1.686	1.686	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.021	-0.007	3.584	0.018	0.376	0.016	-0.069	-0.305	0.000
70	A	75	LEU	0	-0.025	-0.012	2.120	-1.383	-1.318	6.219	-1.396	-4.887	0.004
71	A	76	LYS	1	0.844	0.949	5.056	2.072	2.083	-0.001	-0.003	-0.008	0.000
72	A	77	HIS	0	-0.062	-0.044	8.061	0.278	0.278	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.103	-0.041	5.696	0.424	0.424	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.933	0.977	8.250	0.756	0.756	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.076	0.049	10.136	0.120	0.120	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.827	-0.904	10.656	0.449	0.449	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.027	-0.014	10.677	0.048	0.048	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.010	5.558	0.352	0.352	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.069	-0.009	2.087	-3.305	-1.563	4.536	-1.504	-4.773	0.011
80	A	85	GLY	0	0.063	0.035	5.632	-0.247	-0.247	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.066	-0.033	4.610	-0.714	-0.489	0.000	-0.015	-0.210	0.000
82	A	87	LEU	0	-0.010	-0.012	6.505	0.377	0.377	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.937	6.942	-0.730	-0.730	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.003	0.011	6.485	-0.806	-0.806	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.026	-0.006	8.113	0.405	0.405	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.016	-0.041	10.025	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.009	12.802	0.035	0.035	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.002	0.034	15.938	0.045	0.045	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.957	17.771	0.261	0.261	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.032	-0.014	20.256	0.020	0.020	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.042	0.038	19.091	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.913	-0.975	20.508	-0.404	-0.404	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.921	-0.964	19.999	-0.328	-0.328	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.075	-0.023	12.254	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.011	-0.021	15.953	0.016	0.016	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.923	-0.946	12.451	-0.454	-0.454	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.010	-0.002	7.361	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.028	0.028	6.536	0.218	0.218	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.016	2.277	-1.771	-0.526	1.396	-0.537	-2.105	-0.001
100	A	105	VAL	0	-0.012	-0.017	2.832	-3.071	-1.014	0.366	-1.051	-1.372	-0.012
101	A	106	THR	0	0.028	0.010	1.793	1.762	-4.314	15.762	-3.149	-6.537	-0.007
102	A	107	HIS	0	0.074	0.041	3.968	0.667	1.184	0.001	-0.034	-0.484	0.000
103	A	108	LEU	0	-0.064	-0.030	2.523	-6.158	-2.621	3.864	-2.508	-4.893	0.002
104	A	109	MET	0	-0.007	-0.006	1.713	-7.143	-18.939	24.627	-6.633	-6.197	0.036
105	A	110	GLY	0	0.060	0.016	2.240	-4.838	-3.739	3.786	-1.385	-3.500	-0.027
106	A	111	ALA	0	-0.047	-0.037	2.136	1.335	-3.680	8.067	0.321	-3.372	-0.005
107	A	112	ASP	-1	-0.815	-0.888	2.351	3.604	-4.226	9.475	1.958	-3.602	-0.019
108	A	113	LEU	0	0.052	0.000	3.335	0.397	0.341	0.035	0.260	-0.238	0.000
109	A	114	ASN	0	-0.042	-0.024	6.619	0.245	0.245	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.068	-0.043	6.380	0.390	0.390	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.011	0.030	6.502	0.144	0.144	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.013	0.017	9.393	0.062	0.062	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.893	0.961	11.063	0.253	0.253	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.083	-0.045	12.794	0.020	0.020	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.028	-0.017	12.508	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.918	0.969	15.868	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.023	12.727	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.007	-0.011	17.036	0.004	0.004	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.756	-0.881	18.552	0.166	0.166	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.863	-0.920	18.843	0.203	0.203	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.048	0.027	11.178	0.050	0.050	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.013	-0.031	15.336	0.030	0.030	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.057	-0.033	16.498	0.037	0.037	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.097	0.053	12.907	0.023	0.023	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.030	-0.004	9.957	0.053	0.053	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.030	13.338	0.083	0.083	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.005	0.014	15.696	0.043	0.043	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.024	-0.006	11.680	0.082	0.082	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.054	-0.015	11.707	0.075	0.075	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.007	13.078	0.028	0.028	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.849	0.933	15.355	-0.363	-0.363	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.004	11.074	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.037	-0.034	10.385	-0.060	-0.060	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.882	0.960	11.996	-0.211	-0.211	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.072	0.051	9.156	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.006	0.040	6.842	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.099	-0.059	9.929	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.055	12.549	-0.063	-0.063	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.003	0.010	10.587	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.977	-0.998	12.369	-0.374	-0.374	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.069	-0.026	6.027	-0.135	-0.135	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.049	0.029	8.850	0.154	0.154	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.062	-0.053	6.444	-1.152	-1.152	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.874	0.923	7.571	0.041	0.041	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.890	-0.957	9.064	1.086	1.086	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.034	0.043	9.559	0.331	0.331	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.854	0.919	9.494	-1.718	-1.718	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.030	0.010	9.376	0.227	0.227	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.011	-0.007	6.499	-0.099	-0.099	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.029	-0.001	5.692	-0.756	-0.756	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.031	0.021	6.746	0.897	0.897	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.010	-0.015	2.030	-1.273	-1.322	2.032	-0.502	-1.481	0.003
153	A	158	VAL	0	-0.032	-0.020	3.581	0.041	0.433	0.012	-0.005	-0.399	0.000
154	A	159	ASN	0	-0.027	-0.026	3.595	-1.600	-0.920	0.013	-0.353	-0.340	-0.002
155	A	160	GLU	-1	-0.923	-0.964	5.721	0.586	0.586	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.874	-0.929	8.532	0.496	0.496	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.129	-0.072	9.049	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.826	-0.883	9.173	0.709	0.709	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.037	-0.030	7.281	0.145	0.145	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.874	0.919	5.791	-1.192	-1.192	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	-0.013	5.989	0.072	0.072	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.008	-0.015	2.468	-4.584	-1.191	5.212	-1.661	-6.944	0.003
163	A	168	ASP	-1	-0.848	-0.916	1.937	-2.480	-0.705	7.545	-3.753	-5.566	0.030
164	A	169	PHE	0	0.030	0.018	2.843	-7.796	-5.888	1.368	-0.120	-3.156	-0.008
165	A	170	GLY	0	0.048	0.005	2.368	-5.463	-4.480	1.795	-1.107	-1.670	-0.020
166	A	171	LEU	0	-0.009	0.006	2.421	-2.104	-1.196	2.228	-0.823	-2.313	0.009
167	A	172	ALA	0	-0.014	-0.001	5.406	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.859	0.925	8.143	0.674	0.674	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.024	0.000	10.913	0.038	0.038	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.035	-0.024	13.592	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.809	-0.865	11.859	-0.630	-0.630	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.834	-0.910	13.431	0.078	0.078	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.802	-0.890	11.817	0.385	0.385	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.019	0.007	9.985	0.054	0.054	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.002	-0.007	12.656	0.115	0.115	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.038	-0.014	13.335	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.022	0.006	9.040	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.043	0.030	14.310	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.032	0.021	14.188	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.022	-0.012	13.862	0.020	0.020	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.818	0.880	15.804	-0.350	-0.350	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.068	-0.033	16.552	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.028	0.008	14.400	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.836	0.929	12.138	-0.451	-0.451	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.044	0.019	17.001	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.000	-0.003	19.056	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.769	-0.910	19.981	0.156	0.156	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.036	-0.009	14.908	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.060	-0.020	18.808	0.009	0.009	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.045	-0.023	20.817	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.030	-0.008	20.656	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.052	-0.021	22.686	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.030	-0.024	23.636	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.037	0.021	22.015	0.011	0.011	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.011	0.022	14.609	0.006	0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.071	0.099	17.576	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.102	-0.033	13.699	0.074	0.074	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.045	-0.084	14.877	0.064	0.064	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.020	-0.009	13.463	0.032	0.032	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.687	-0.838	10.835	0.566	0.566	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.026	-0.005	13.784	0.054	0.054	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.026	0.017	17.116	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.026	-0.029	14.215	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.028	0.010	14.848	0.005	0.005	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.015	-0.016	17.005	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.078	-0.049	17.882	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.014	0.015	12.537	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.019	0.023	15.417	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	-0.006	17.294	-0.034	-0.034	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.858	-0.927	14.230	0.206	0.206	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.009	0.011	12.293	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.016	0.001	15.765	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.059	-0.043	19.379	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.014	-0.007	17.059	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.863	0.921	17.982	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.045	0.029	17.038	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.023	0.026	18.811	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.002	-0.011	20.808	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.012	0.006	20.764	0.025	0.025	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.005	0.002	21.744	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.097	-0.045	22.992	0.011	0.011	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.751	-0.904	24.086	0.148	0.148	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.037	0.031	20.636	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.012	-0.005	25.064	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.858	-0.959	27.406	0.149	0.149	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.018	0.019	22.033	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.017	0.005	24.791	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.893	0.961	27.038	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.010	0.004	25.302	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.019	0.019	22.764	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.007	-0.018	27.050	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.870	0.952	30.178	-0.117	-0.117	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.027	0.008	26.216	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.024	-0.015	26.696	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	0.014	30.021	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.087	-0.046	31.515	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.052	0.016	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.064	0.037	32.317	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.017	-0.040	34.538	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.959	-0.979	32.798	0.037	0.037	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.025	0.005	27.909	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.039	0.026	31.437	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.968	33.320	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.834	0.929	29.177	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.018	0.015	28.326	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.036	0.007	28.628	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.031	0.020	28.060	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.874	-0.947	30.085	0.018	0.018	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.025	0.010	30.013	0.007	0.007	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.006	-0.004	28.096	0.007	0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.874	0.936	30.027	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.017	0.004	33.316	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.030	0.022	29.713	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.022	0.005	29.715	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.043	-0.024	33.311	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.077	-0.024	35.389	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.056	-0.023	31.927	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.035	-0.013	36.554	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.062	0.030	36.809	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.021	33.452	0.001	0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.025	0.011	36.142	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.953	31.579	-0.095	-0.095	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.050	-0.013	30.362	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.006	-0.007	32.962	0.006	0.006	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.063	0.020	26.581	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.063	0.034	29.289	0.003	0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.109	-0.062	31.402	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.005	0.015	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.030	-0.014	22.802	0.003	0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.003	-0.011	26.983	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.030	-0.013	27.611	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.027	0.006	24.463	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.057	0.018	25.152	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.016	26.899	0.006	0.006	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	-0.007	27.063	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.023	0.026	23.305	0.008	0.008	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.017	-0.024	24.958	0.009	0.009	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.849	-0.897	27.173	0.113	0.113	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.021	0.011	22.238	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.007	-0.016	21.317	0.007	0.007	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.831	-0.918	24.745	0.114	0.114	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.886	0.950	25.793	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.040	20.380	0.006	0.006	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.054	-0.016	21.939	0.010	0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.045	0.030	24.189	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.010	-0.021	24.316	0.010	0.010	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.851	-0.948	25.098	0.058	0.058	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.022	0.027	21.166	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.869	-0.931	22.815	0.026	0.026	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.809	0.894	25.254	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.732	0.898	19.350	-0.173	-0.173	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.006	0.012	21.988	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.044	0.005	19.360	0.020	0.020	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.066	0.024	15.889	0.007	0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.032	0.003	17.997	0.005	0.005	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.006	20.151	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.020	20.335	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.025	-0.013	17.732	0.004	0.004	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.034	21.817	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.105	-0.053	24.895	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.041	0.007	26.362	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.141	-0.092	20.432	0.005	0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.025	-0.003	19.510	0.014	0.014	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.002	0.005	23.711	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.056	-0.026	23.350	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.009	-0.014	18.555	0.011	0.011	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.141	-0.064	22.284	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.799	-0.905	23.623	0.102	0.102	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.041	23.298	0.003	0.003	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.996	-0.989	23.888	0.032	0.032	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.917	-0.939	21.018	0.167	0.167	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.790	-0.909	18.507	0.209	0.209	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.008	15.656	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.035	15.435	0.034	0.034	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.013	12.192	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.883	-0.933	14.191	-0.302	-0.302	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.057	-0.020	14.391	-0.059	-0.059	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.024	-0.009	8.225	-0.119	-0.119	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.885	-0.944	13.444	-0.547	-0.547	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.076	0.042	11.095	-0.200	-0.200	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.019	-0.007	13.467	0.017	0.017	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.011	-0.002	9.472	0.079	0.079	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.735	-0.874	10.505	-0.904	-0.904	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.132	-0.052	14.618	0.073	0.073	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.885	0.940	17.252	0.560	0.560	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.880	-0.937	18.166	-0.373	-0.373	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.054	-0.028	17.662	0.026	0.026	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	0.000	20.437	0.009	0.009	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.010	-0.007	18.373	-0.056	-0.056	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.874	-0.960	18.352	-0.510	-0.510	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.837	-0.910	20.254	-0.446	-0.446	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.030	-0.011	14.312	-0.091	-0.091	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.844	0.942	15.446	0.384	0.384	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.013	-0.017	16.155	-0.075	-0.075	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.019	0.025	15.500	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.031	-0.021	11.007	-0.185	-0.185	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.008	-0.005	13.443	-0.073	-0.073	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.847	-0.928	15.675	-0.700	-0.700	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.936	-0.980	11.717	-1.344	-1.344	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.050	-0.033	10.900	-0.080	-0.080	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.046	-0.017	12.871	0.061	0.061	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.072	-0.032	15.625	0.054	0.054	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.029	-0.014	10.139	-0.026	-0.026	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.015	-0.013	13.917	0.128	0.128	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.095	-0.045	12.795	-0.041	-0.041	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.936	11.716	-0.193	-0.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:501:279)