FMO DATABASE

FMODB ID: P932P

Calculation Name: 2RG6-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-n-[(1s)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 287

PDB ID: 2RG6

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	-5800142.572605
FMO2-HF: Nuclear repulsion	5659673.042508
FMO2-HF: Total energy	-140469.530097
FMO2-MP2: Total energy	-140879.856853

3D Structure

Snapshot

Ligand structure

287

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.
-128.835	-104.909	100.320	-39.450	-84.799	0.043

Interactive mode: IFIE and PIEDA for fragment #347(A:501:287)

Summations of interaction energy for fragment #347(A:501:287)

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.
-128.835	-104.909	100.32	-39.45	-84.799	-0.043

Interaction energy analysis for fragmet #347(A:501:287)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.009

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	0.855	0.905	15.687	0.577	0.577	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.102	0.064	18.750	-0.031	-0.031	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.025	0.025	13.340	-0.014	-0.014	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.020	-0.021	14.395	0.084	0.084	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.995	0.994	16.134	0.128	0.128	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.011	0.000	14.459	0.014	0.014	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.824	-0.901	16.263	0.135	0.135	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.002	-0.001	11.247	0.047	0.047	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.068	-0.012	13.614	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.924	0.924	14.184	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.049	-0.010	12.558	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.003	0.001	15.473	0.046	0.046	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.043	0.019	6.736	-0.099	-0.099	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.947	-0.978	12.811	-0.323	-0.323	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.006	-0.003	9.864	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.006	11.440	0.136	0.136	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.880	-0.954	14.018	-0.173	-0.173	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.804	0.899	11.952	0.912	0.912	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.059	-0.040	9.434	0.050	0.050	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.015	0.009	12.526	0.078	0.078	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.031	-0.030	10.727	0.081	0.081	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.024	0.022	9.549	0.201	0.201	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.005	0.001	6.101	-0.274	-0.274	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.015	-0.017	6.387	0.538	0.538	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.025	-0.013	2.353	-1.901	-0.785	2.362	-0.816	-2.662	0.008
26	A	31	GLY	0	0.031	0.025	4.164	-0.818	-0.419	0.002	-0.097	-0.304	0.000
27	A	32	SER	0	-0.031	-0.019	5.206	-0.700	-0.598	-0.001	-0.002	-0.100	0.000
28	A	33	GLY	0	0.027	0.018	4.746	-0.127	-0.121	-0.001	-0.014	0.009	0.000
29	A	34	ALA	0	0.018	0.014	5.575	-0.350	-0.350	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.043	-0.052	6.421	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.013	-0.001	7.212	-0.701	-0.701	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.034	0.006	5.277	0.574	0.574	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	0.004	2.131	-2.752	-1.624	3.759	-1.340	-3.547	0.010
34	A	39	CYS	0	-0.043	-0.006	5.516	0.126	0.126	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.042	0.037	4.187	-0.783	-0.302	0.008	-0.138	-0.351	0.001
36	A	41	ALA	0	-0.011	-0.018	6.284	-0.801	-0.801	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.006	0.009	8.915	0.183	0.183	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.720	-0.835	10.304	-0.798	-0.798	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.046	-0.056	12.198	0.020	0.020	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.968	14.806	0.541	0.541	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.018	-0.017	12.436	0.064	0.064	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.006	0.014	14.543	0.031	0.031	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.010	9.753	0.074	0.074	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.945	0.971	4.719	-0.603	-0.448	-0.001	-0.003	-0.152	0.000
45	A	50	VAL	0	0.024	0.003	5.378	0.186	0.186	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.007	0.002	2.371	0.244	1.974	2.207	-1.043	-2.894	0.004
47	A	52	VAL	0	0.004	-0.004	2.917	-5.433	-3.755	0.464	-0.737	-1.406	-0.007
48	A	53	LYS	1	0.850	0.908	2.535	0.073	4.928	3.680	-2.596	-5.940	0.024
49	A	54	LYS	1	0.841	0.930	3.812	-0.879	-0.672	0.006	0.037	-0.249	0.000
50	A	55	LEU	0	0.000	0.000	5.345	0.630	0.630	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.016	-0.018	8.182	0.227	0.227	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.871	0.921	11.616	0.102	0.102	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.044	0.041	10.940	0.081	0.081	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.069	0.016	12.733	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.028	0.019	16.037	0.131	0.131	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.024	0.013	16.663	0.061	0.061	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.087	0.033	16.747	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.022	0.023	14.182	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.067	-0.040	12.435	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.027	0.020	11.812	-0.247	-0.247	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.847	0.929	12.387	0.377	0.377	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.859	0.924	8.834	0.329	0.329	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.021	-0.012	7.603	-0.681	-0.681	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.008	0.012	8.063	-0.579	-0.579	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.752	0.842	6.258	0.786	0.786	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.750	-0.848	1.685	-31.980	-37.780	18.902	-6.866	-6.236	-0.074
67	A	72	LEU	0	-0.017	-0.005	3.978	-1.247	-0.952	0.002	-0.084	-0.212	0.000
68	A	73	ARG	1	0.886	0.934	6.567	1.598	1.598	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.031	-0.007	3.393	0.096	0.462	0.016	-0.069	-0.314	0.000
70	A	75	LEU	0	-0.030	-0.021	2.122	-1.809	-0.178	3.551	-1.111	-4.071	0.002
71	A	76	LYS	1	0.781	0.885	5.022	2.224	2.236	-0.001	-0.004	-0.007	0.000
72	A	77	HIS	0	-0.083	-0.042	8.087	0.267	0.267	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.062	-0.017	6.162	0.361	0.361	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.935	0.971	8.245	0.764	0.764	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.076	0.034	10.182	0.130	0.130	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.846	-0.922	10.741	0.432	0.432	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.032	-0.017	10.857	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.020	-0.006	5.685	0.525	0.525	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.071	-0.017	2.484	-3.923	-1.453	1.876	-1.070	-3.277	0.012
80	A	85	GLY	0	0.055	0.027	5.573	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.060	-0.031	4.659	-1.157	-0.932	-0.001	-0.012	-0.212	0.000
82	A	87	LEU	0	-0.004	-0.008	6.448	0.471	0.471	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.849	-0.922	7.201	-1.072	-1.072	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.010	0.002	6.619	-0.897	-0.897	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.027	-0.004	8.174	0.472	0.472	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.023	10.172	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.009	-0.007	12.894	0.040	0.040	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.020	0.021	15.807	0.082	0.082	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.962	18.015	0.393	0.393	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.029	-0.015	20.586	0.016	0.016	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.038	19.349	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.929	-0.978	20.669	-0.484	-0.484	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.942	-0.965	20.659	-0.449	-0.449	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.060	-0.026	12.656	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.027	-0.038	16.368	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.926	-0.953	12.331	-0.682	-0.682	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.020	0.001	7.271	0.008	0.008	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.003	0.009	6.656	0.172	0.172	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.009	2.248	-1.586	-0.392	1.564	-0.609	-2.149	-0.001
100	A	105	VAL	0	0.020	0.012	2.726	-3.160	-1.382	0.556	-0.933	-1.402	-0.013
101	A	106	THR	0	0.051	0.027	2.385	-13.273	-8.525	5.473	-2.905	-7.315	-0.027
102	A	107	HIS	0	0.086	0.041	3.817	0.623	1.041	0.000	-0.012	-0.406	0.000
103	A	108	LEU	0	-0.092	-0.030	2.551	-9.949	-3.555	4.547	-3.304	-7.638	0.015
104	A	109	MET	0	-0.017	-0.011	1.707	-7.904	-15.208	18.009	-5.604	-5.101	0.032
105	A	110	GLY	0	0.055	0.014	2.160	-12.325	-10.324	5.201	-2.547	-4.655	-0.046
106	A	111	ALA	0	-0.056	-0.040	2.112	-2.676	-2.075	4.232	-2.246	-2.587	-0.010
107	A	112	ASP	-1	-0.795	-0.880	2.812	3.039	0.413	0.235	3.412	-1.021	-0.006
108	A	113	LEU	0	0.063	0.000	4.316	-0.135	0.000	0.001	-0.016	-0.119	0.000
109	A	114	ASN	0	0.009	0.011	7.623	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.112	-0.063	5.460	0.147	0.147	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.040	0.029	7.222	0.048	0.048	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.012	0.002	9.373	0.013	0.013	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.882	0.944	10.567	-0.271	-0.271	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.101	-0.065	9.888	0.016	0.016	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.004	0.015	12.664	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.932	0.960	15.031	-0.216	-0.216	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.045	0.003	12.910	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.017	0.006	17.172	0.012	0.012	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.733	-0.874	19.171	0.256	0.256	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.851	-0.903	20.446	0.222	0.222	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.034	0.023	12.208	0.057	0.057	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.019	15.965	0.044	0.044	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.041	-0.021	17.211	0.056	0.056	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.079	0.045	15.148	0.056	0.056	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.010	-0.002	10.939	0.073	0.073	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.020	-0.033	14.241	0.136	0.136	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.033	-0.017	16.621	0.083	0.083	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.032	0.002	12.868	0.081	0.081	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.030	-0.005	12.559	0.130	0.130	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.020	-0.021	13.493	0.087	0.087	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.838	0.926	15.572	-0.397	-0.397	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.004	11.302	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.045	-0.033	10.195	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.883	0.949	12.303	-0.347	-0.347	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.047	0.043	9.417	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.018	0.018	7.090	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.076	-0.054	10.001	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.056	-0.024	12.671	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.013	0.012	10.651	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.978	-0.997	12.178	-0.233	-0.233	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.056	-0.011	6.326	-0.133	-0.133	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.016	-0.022	9.086	0.146	0.146	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.036	-0.028	6.408	-1.354	-1.354	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.859	0.909	7.991	-0.391	-0.391	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.854	-0.945	9.263	1.582	1.582	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.027	0.038	9.608	0.400	0.400	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.798	0.891	9.689	-2.460	-2.460	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.035	0.014	10.272	0.308	0.308	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.016	-0.027	7.087	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.036	-0.006	6.209	-0.449	-0.449	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.001	0.025	7.128	0.915	0.915	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.012	-0.006	3.389	-1.186	-0.703	0.012	-0.087	-0.407	0.000
153	A	158	VAL	0	-0.004	0.034	4.501	0.304	0.453	-0.001	-0.009	-0.139	0.000
154	A	159	ASN	0	-0.022	-0.024	5.146	-0.901	-0.758	-0.001	-0.007	-0.136	0.000
155	A	160	GLU	-1	-0.901	-0.963	7.474	-0.488	-0.488	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.861	-0.917	9.770	0.082	0.082	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.152	-0.111	10.582	0.039	0.039	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.893	9.666	0.579	0.579	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.014	-0.018	8.820	0.075	0.075	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.867	0.920	5.625	-0.848	-0.848	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.014	-0.008	6.278	0.187	0.187	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.013	-0.009	2.570	-5.140	0.068	3.133	-1.799	-6.542	0.011
163	A	168	ASP	-1	-0.904	-0.976	1.754	-3.449	-6.983	17.138	-6.706	-6.898	0.035
164	A	169	PHE	0	0.008	0.005	2.980	-7.447	-7.192	0.649	1.701	-2.604	-0.003
165	A	170	GLY	0	0.044	0.003	2.439	-5.723	-4.389	1.245	-1.032	-1.547	-0.018
166	A	171	LEU	0	-0.038	-0.015	2.522	-2.672	-1.179	1.497	-0.782	-2.208	0.008
167	A	172	ALA	0	0.037	0.020	5.568	-0.183	-0.183	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.760	0.862	8.328	0.471	0.471	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.021	0.020	11.128	0.019	0.019	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.032	-0.005	13.493	0.065	0.065	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.813	-0.876	13.534	0.008	0.008	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.786	-0.896	9.535	-0.249	-0.249	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.823	-0.872	9.646	0.920	0.920	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.051	-0.013	11.950	0.118	0.118	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.092	-0.065	13.235	0.043	0.043	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.041	0.033	10.044	0.008	0.008	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.025	-0.029	6.217	-0.507	-0.507	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.023	-0.004	10.417	0.014	0.014	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.023	0.010	12.228	0.162	0.162	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.044	0.042	13.035	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.832	0.931	15.315	-0.526	-0.526	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.063	-0.035	15.807	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.020	-0.037	14.939	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.769	0.858	12.709	-0.786	-0.786	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.017	0.022	17.213	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	-0.002	19.219	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.804	-0.875	20.051	0.359	0.359	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.000	-0.002	15.176	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.075	-0.015	19.308	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.046	-0.044	20.675	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.021	0.005	22.365	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.011	-0.015	23.457	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.065	-0.009	24.405	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.025	-0.010	23.130	0.012	0.012	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.057	0.035	15.331	0.025	0.025	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.039	0.025	18.137	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.074	0.006	13.731	0.075	0.075	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.020	-0.012	15.130	0.103	0.103	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.032	-0.011	13.794	0.023	0.023	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.674	-0.822	11.197	1.137	1.137	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.020	-0.005	14.174	0.070	0.070	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.006	0.007	17.467	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.014	14.564	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.025	0.017	15.231	0.010	0.010	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.042	-0.023	17.310	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.081	-0.040	18.797	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.017	0.009	13.311	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.020	16.129	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	-0.001	18.045	-0.058	-0.058	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.829	-0.890	14.637	0.563	0.563	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.019	-0.002	12.361	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.019	0.001	16.208	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.051	-0.037	19.904	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.063	-0.031	17.207	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.892	0.939	17.673	-0.286	-0.286	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.017	0.021	16.702	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.017	18.899	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.002	-0.010	21.352	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.037	0.016	20.581	0.038	0.038	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.029	0.019	21.826	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.046	-0.043	22.825	0.037	0.037	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.841	-0.918	23.859	0.313	0.313	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.107	0.011	20.945	0.010	0.010	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.065	-0.021	25.517	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.839	-0.923	27.182	0.299	0.299	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.016	0.001	22.680	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.006	0.000	26.104	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.918	0.963	27.807	-0.225	-0.225	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.029	-0.006	25.447	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.016	0.017	23.781	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.019	27.979	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.902	0.976	30.939	-0.234	-0.234	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.023	0.010	27.003	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.019	27.460	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.015	30.895	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.056	-0.023	32.355	0.009	0.009	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.009	0.006	30.788	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.064	0.039	33.506	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.001	-0.024	36.017	0.001	0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.967	-0.981	34.620	0.128	0.128	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.048	0.018	28.824	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.030	0.004	32.300	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.888	0.952	34.405	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.795	0.881	29.345	-0.153	-0.153	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.032	0.012	29.783	0.003	0.003	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.047	0.026	27.589	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.013	0.018	28.819	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.889	-0.960	30.763	0.085	0.085	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.014	-0.005	31.097	0.007	0.007	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.034	0.012	29.396	0.007	0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.915	0.953	31.422	-0.094	-0.094	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.001	-0.007	34.395	0.000	0.000	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.026	0.014	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.030	0.025	30.557	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.055	-0.031	34.272	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.095	-0.047	36.372	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.042	-0.014	32.709	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.018	-0.001	37.332	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.017	-0.012	37.559	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.010	-0.009	35.427	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.001	0.019	36.851	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.879	0.919	31.898	-0.204	-0.204	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.063	-0.013	30.863	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.007	-0.001	33.610	0.015	0.015	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.085	0.022	27.540	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.016	30.120	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.069	-0.039	32.143	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.027	-0.009	27.508	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.025	-0.008	23.710	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.013	-0.004	27.535	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.020	-0.012	28.076	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.018	0.010	25.387	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.018	0.001	25.732	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.047	0.003	27.537	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.005	28.021	0.005	0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.041	0.023	23.748	0.014	0.014	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.026	-0.019	25.485	0.022	0.022	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.851	-0.918	27.729	0.214	0.214	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.025	0.013	22.922	0.003	0.003	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.019	22.066	0.020	0.020	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.834	-0.902	25.655	0.232	0.232	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.859	0.936	26.340	-0.221	-0.221	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.024	0.058	21.602	0.019	0.019	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.016	22.388	0.016	0.016	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.013	0.017	24.721	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.015	-0.020	24.738	0.020	0.020	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.781	-0.888	25.456	0.174	0.174	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.055	0.005	22.027	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.837	-0.896	23.297	0.151	0.151	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.822	0.903	25.895	-0.167	-0.167	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.729	0.862	19.681	-0.388	-0.388	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.025	21.832	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.049	0.002	19.589	0.040	0.040	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.031	16.069	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.025	0.008	18.192	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.005	-0.011	20.553	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.016	20.519	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.005	-0.001	18.111	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.024	0.031	22.254	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.091	-0.038	25.318	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.037	0.004	27.225	0.002	0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.108	-0.078	21.086	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	-0.005	20.284	0.016	0.016	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	0.003	24.617	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.052	-0.032	24.893	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.048	-0.046	20.391	0.001	0.001	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.102	-0.063	23.458	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.792	-0.896	23.826	0.100	0.100	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.098	-0.046	23.490	0.011	0.011	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.984	-0.981	23.818	0.060	0.060	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.886	-0.938	20.766	0.162	0.162	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.804	-0.870	18.614	0.322	0.322	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.001	16.002	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.030	15.848	0.066	0.066	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.004	-0.012	12.445	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.937	14.371	-0.294	-0.294	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.032	-0.031	14.721	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.027	0.015	8.249	-0.140	-0.140	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.844	-0.896	13.841	-0.531	-0.531	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.084	0.040	11.308	-0.228	-0.228	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.013	-0.023	13.563	0.038	0.038	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.017	-0.022	9.643	0.071	0.071	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.695	-0.815	10.481	-0.834	-0.834	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.079	-0.018	14.735	0.065	0.065	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.909	0.968	17.658	0.560	0.560	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.897	-0.944	18.356	-0.349	-0.349	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.018	17.886	0.021	0.021	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.001	-0.014	20.365	0.005	0.005	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.017	-0.012	18.335	-0.058	-0.058	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.946	18.866	-0.560	-0.560	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.877	-0.923	20.348	-0.472	-0.472	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.012	-0.015	14.470	-0.099	-0.099	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.886	0.964	15.363	0.494	0.494	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.035	0.006	16.610	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.016	0.008	15.299	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.026	-0.026	11.150	-0.187	-0.187	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.002	13.551	-0.121	-0.121	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.930	15.841	-0.814	-0.814	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.928	-0.968	11.846	-1.354	-1.354	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.018	-0.002	10.736	-0.121	-0.121	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.049	-0.026	12.900	0.053	0.053	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.045	-0.014	15.956	0.038	0.038	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.008	10.227	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.012	13.907	0.112	0.112	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.033	12.727	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.952	11.211	-0.514	-0.514	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:501:287)