FMO DATABASE

FMODB ID: P8GYX

Calculation Name: 3MVM-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-n-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ligand 3-letter code: 39P

PDB ID: 3MVM

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	-5776587.740451
FMO2-HF: Nuclear repulsion	5636180.533349
FMO2-HF: Total energy	-140407.207102
FMO2-MP2: Total energy	-140817.409653

3D Structure

Snapshot

Ligand structure

39P

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.
-111.847	-91.500	116.618	-43.747	-93.218	0.002

Interactive mode: IFIE and PIEDA for fragment #347(A:361:39P)

Summations of interaction energy for fragment #347(A:361:39P)

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.
-111.847	-91.5	116.618	-43.747	-93.218	-0.002

Interaction energy analysis for fragmet #347(A:361:39P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.014

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	0.867	0.915	15.688	0.704	0.704	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.077	0.045	18.724	-0.033	-0.033	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.031	0.025	13.022	0.000	0.000	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.033	-0.023	13.972	0.095	0.095	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.986	0.988	15.814	0.430	0.430	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.033	0.008	14.539	0.027	0.027	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.946	-0.971	16.101	-0.410	-0.410	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.010	0.011	12.188	0.069	0.069	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.012	-0.016	11.924	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.936	0.963	15.784	0.227	0.227	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.014	0.015	12.577	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.025	0.002	15.231	0.042	0.042	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.004	-0.001	6.558	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.938	-0.984	12.530	-0.651	-0.651	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.006	0.002	9.567	-0.215	-0.215	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.016	0.000	11.273	0.189	0.189	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.882	-0.961	13.673	-0.388	-0.388	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.771	0.864	12.054	0.839	0.839	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.048	-0.044	9.428	0.078	0.078	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.014	0.017	12.209	0.042	0.042	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.033	-0.028	12.796	0.086	0.086	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.026	0.019	9.060	0.106	0.106	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.003	-0.001	7.839	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.044	-0.031	7.542	0.246	0.246	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.003	2.473	-1.281	-0.448	1.396	-0.422	-1.807	0.003
26	A	31	GLY	0	0.001	-0.011	4.502	-0.152	-0.003	-0.001	-0.009	-0.138	0.000
27	A	32	SER	0	-0.022	0.000	3.785	-0.785	-0.132	0.015	-0.191	-0.477	0.001
28	A	33	GLY	0	0.004	0.001	3.915	0.535	1.085	0.030	-0.187	-0.393	0.000
29	A	34	ALA	0	-0.011	-0.020	7.250	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.027	-0.009	7.652	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.019	-0.005	9.700	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.025	0.005	6.677	0.176	0.176	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.014	-0.003	2.322	-3.209	-1.461	3.146	-1.371	-3.522	0.010
34	A	39	CYS	0	-0.034	0.026	5.364	0.327	0.327	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.026	0.025	4.687	-0.469	-0.305	-0.001	-0.013	-0.150	0.000
36	A	41	ALA	0	-0.001	-0.008	6.493	-0.454	-0.454	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.003	0.006	9.084	0.322	0.322	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.729	-0.825	10.209	-0.764	-0.764	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.024	-0.009	12.107	0.150	0.150	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.886	0.953	14.675	0.303	0.303	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.039	-0.032	12.151	0.078	0.078	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.002	0.020	14.778	0.076	0.076	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.021	0.021	9.902	0.126	0.126	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.952	0.969	5.668	-1.349	-1.349	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.016	-0.006	5.432	0.417	0.417	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.005	-0.002	2.215	0.238	1.387	3.042	-1.179	-3.012	0.004
47	A	52	VAL	0	0.021	0.007	2.727	-5.722	-4.065	0.882	-0.868	-1.671	-0.010
48	A	53	LYS	1	0.851	0.887	2.464	4.263	8.937	5.195	-2.982	-6.887	0.027
49	A	54	LYS	1	0.880	0.962	3.567	0.166	0.306	0.011	0.128	-0.279	0.000
50	A	55	LEU	0	-0.014	-0.013	5.290	0.611	0.611	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.012	0.004	8.147	0.410	0.410	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.906	0.930	11.655	0.701	0.701	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.042	0.039	10.661	0.084	0.084	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.071	0.020	12.098	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.023	0.017	14.930	0.198	0.198	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.039	0.024	15.011	0.075	0.075	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.077	0.040	14.967	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.016	0.018	11.967	-0.143	-0.143	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.092	-0.055	10.607	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.024	10.092	-0.395	-0.395	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.848	0.931	10.441	0.751	0.751	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.921	0.965	5.629	2.000	2.000	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	-0.014	5.750	-1.274	-1.274	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.038	0.027	6.868	-0.506	-0.506	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.753	0.835	4.208	2.206	2.366	-0.001	-0.016	-0.143	0.000
66	A	71	GLU	-1	-0.777	-0.859	1.824	-34.126	-37.613	17.249	-5.790	-7.971	-0.059
67	A	72	LEU	0	0.006	0.008	3.510	1.193	1.205	0.007	0.297	-0.315	0.000
68	A	73	ARG	1	0.855	0.921	6.584	1.784	1.784	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.013	0.005	2.088	-0.540	-1.315	3.871	-0.923	-2.174	-0.008
70	A	75	LEU	0	-0.006	-0.015	2.374	-2.624	0.297	3.324	-1.067	-5.179	0.005
71	A	76	LYS	1	0.773	0.881	5.538	1.337	1.365	-0.001	-0.003	-0.025	0.000
72	A	77	HIS	0	-0.074	-0.060	8.090	0.063	0.063	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.032	0.008	6.176	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.918	0.959	8.152	-0.229	-0.229	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.103	0.052	10.456	0.090	0.090	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.834	-0.911	10.770	1.995	1.995	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.009	-0.003	10.904	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.022	-0.002	5.831	0.732	0.732	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.074	-0.023	2.367	-4.493	-2.407	3.310	-1.232	-4.163	0.012
80	A	85	GLY	0	0.052	0.031	5.672	0.898	1.111	-0.001	-0.007	-0.205	0.000
81	A	86	LEU	0	-0.070	-0.039	4.448	-1.651	-1.364	0.000	-0.016	-0.270	0.000
82	A	87	LEU	0	-0.013	-0.018	6.382	0.379	0.379	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.848	-0.920	7.091	-1.268	-1.268	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.001	0.017	6.359	-1.105	-1.105	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	0.000	7.859	0.543	0.543	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.037	9.954	-0.214	-0.214	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.010	0.003	12.740	0.085	0.085	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.027	0.006	15.691	0.118	0.118	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.945	0.965	17.746	0.575	0.575	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.019	0.008	20.407	0.029	0.029	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.051	0.022	19.100	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.958	-0.982	20.336	-0.596	-0.596	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.947	-0.969	20.171	-0.692	-0.692	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.037	-0.008	12.484	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.045	-0.038	16.097	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.937	-0.959	12.304	-1.317	-1.317	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.018	0.007	7.400	0.047	0.047	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.020	0.018	6.453	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.006	2.144	-1.801	-0.674	2.230	-0.857	-2.500	0.000
100	A	105	VAL	0	0.013	0.008	2.595	-4.565	-2.565	0.914	-1.144	-1.771	-0.016
101	A	106	THR	0	0.058	0.035	2.426	-12.316	-7.405	5.962	-3.007	-7.866	-0.022
102	A	107	HIS	0	0.080	0.040	3.865	0.044	0.535	0.000	-0.033	-0.458	0.000
103	A	108	LEU	0	-0.086	-0.031	2.167	-6.748	-5.002	7.624	-2.867	-6.503	-0.004
104	A	109	MET	0	-0.017	-0.017	1.590	-6.087	-21.481	29.615	-8.936	-5.286	0.038
105	A	110	GLY	0	0.035	0.009	2.483	-5.088	-3.484	1.687	-0.564	-2.727	-0.020
106	A	111	ALA	0	-0.047	-0.035	2.209	-4.151	-2.948	2.326	-1.577	-1.953	-0.009
107	A	112	ASP	-1	-0.844	-0.911	3.001	0.293	0.193	0.188	1.157	-1.245	-0.005
108	A	113	LEU	0	0.053	-0.001	4.294	-0.077	0.107	0.000	-0.016	-0.168	0.000
109	A	114	ASN	0	0.037	0.017	7.653	0.071	0.071	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.077	-0.050	4.169	0.612	0.723	-0.001	-0.006	-0.104	0.000
111	A	116	ILE	0	-0.006	0.022	6.984	0.080	0.080	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.074	0.023	9.556	0.116	0.116	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.892	0.967	8.836	0.359	0.359	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.051	-0.012	13.554	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.045	-0.024	14.393	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.871	0.945	17.129	-0.229	-0.229	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.031	0.014	14.193	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.001	-0.002	18.600	0.011	0.011	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.747	-0.880	20.273	0.502	0.502	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.859	-0.914	20.910	0.584	0.584	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.019	-0.004	13.134	0.021	0.021	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.036	-0.029	17.085	0.091	0.091	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.021	18.486	0.118	0.118	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.059	0.039	14.506	0.092	0.092	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.020	-0.011	11.911	0.157	0.157	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.018	-0.029	15.382	0.214	0.214	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.022	-0.021	17.733	0.173	0.173	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.043	0.014	13.352	0.247	0.247	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.054	-0.016	12.677	0.309	0.309	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.008	-0.014	13.437	0.223	0.223	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.869	0.951	15.462	-1.369	-1.369	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.030	0.010	11.415	0.004	0.004	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.051	10.101	0.180	0.180	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.941	0.991	12.077	-1.103	-1.103	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.060	0.043	9.347	-0.050	-0.050	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.031	0.020	6.945	-0.168	-0.168	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.101	-0.082	9.659	-0.464	-0.464	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.046	-0.025	12.583	-0.276	-0.276	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.042	0.029	10.244	-0.161	-0.161	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.943	-0.972	11.533	0.201	0.201	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.084	-0.028	6.018	-0.284	-0.284	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.033	-0.028	8.940	0.211	0.211	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.012	-0.006	6.795	-1.459	-1.459	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.839	0.886	7.765	-0.498	-0.498	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.917	-0.964	9.540	0.794	0.794	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.049	0.043	9.626	0.326	0.326	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.825	0.911	8.927	-1.795	-1.795	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.040	0.019	10.725	0.408	0.408	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.010	-0.013	7.017	-0.093	-0.093	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.050	-0.018	5.741	-0.208	-0.208	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.018	0.021	7.099	1.467	1.467	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.009	0.006	4.122	-1.641	-1.155	0.006	-0.094	-0.398	0.000
153	A	158	VAL	0	0.016	-0.006	5.110	0.510	0.510	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.052	-0.028	5.275	-0.565	-0.565	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.964	-1.002	7.050	0.239	0.239	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.895	-0.935	9.370	0.890	0.890	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.045	-0.001	10.353	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.847	-0.890	10.890	1.368	1.368	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.046	-0.037	9.116	0.200	0.200	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.830	0.897	5.772	-2.646	-2.646	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.003	-0.003	6.429	-0.147	-0.147	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.001	-0.003	2.508	-3.150	2.167	2.403	-1.624	-6.096	0.008
163	A	168	ASP	-1	-0.955	-0.992	1.851	-7.339	-6.651	10.641	-4.648	-6.682	0.028
164	A	169	PHE	0	0.049	0.024	3.074	-10.024	-7.013	1.844	-0.320	-4.535	0.005
165	A	170	GLY	0	0.063	0.026	2.751	-5.354	-3.900	1.142	-0.970	-1.626	-0.010
166	A	171	LEU	0	-0.065	-0.021	2.148	-1.744	-3.455	8.562	-2.362	-4.489	0.020
167	A	172	ALA	0	-0.009	0.001	4.162	0.057	0.114	0.002	-0.028	-0.030	0.000
168	A	173	ARG	1	0.878	0.914	6.553	1.076	1.076	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.005	0.000	10.861	0.013	0.013	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.036	-0.022	12.750	0.023	0.023	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.835	-0.897	15.002	-0.277	-0.277	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.870	-0.928	15.931	-0.490	-0.490	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.873	-0.906	17.075	0.078	0.078	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.020	-0.010	17.184	0.035	0.035	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.013	-0.007	15.555	0.009	0.009	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.016	-0.008	14.342	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.054	-0.028	10.817	0.088	0.088	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.002	-0.005	7.965	0.032	0.032	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.033	0.012	10.531	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.064	-0.027	12.105	0.187	0.187	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.807	0.852	14.050	-0.354	-0.354	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.013	0.004	16.694	0.020	0.020	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.026	-0.051	15.080	0.007	0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.890	0.960	12.867	-0.397	-0.397	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.064	0.035	17.752	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.013	0.012	19.693	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.725	-0.856	19.875	0.407	0.407	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.030	-0.004	15.678	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.045	-0.014	19.672	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.012	-0.010	22.277	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.056	-0.012	21.325	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.014	-0.025	22.587	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.002	-0.021	21.904	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.020	0.011	20.208	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.036	0.038	13.621	0.011	0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.073	0.054	17.259	0.033	0.033	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.059	-0.003	13.251	0.024	0.024	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.009	15.142	0.148	0.148	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.038	-0.020	13.867	0.003	0.003	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.693	-0.827	11.414	1.737	1.737	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.014	0.004	14.396	0.099	0.099	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.012	0.017	17.586	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.026	-0.028	14.823	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.008	15.326	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.031	0.012	17.450	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.073	-0.040	19.158	-0.096	-0.096	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.009	0.015	14.195	-0.079	-0.079	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.024	17.146	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.006	-0.004	19.363	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.854	-0.881	15.708	0.461	0.461	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.015	-0.002	13.757	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.019	17.565	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.146	-0.092	20.960	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.038	0.030	18.317	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.900	0.939	19.269	-0.291	-0.291	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.019	0.020	17.742	0.015	0.015	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.005	0.012	19.877	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.024	-0.032	22.071	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.028	0.012	21.332	0.016	0.016	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.025	22.619	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.018	-0.022	22.272	0.011	0.011	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.906	-0.945	23.668	0.086	0.086	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.016	0.004	23.439	0.015	0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.010	-0.011	25.085	0.016	0.016	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.870	-0.943	26.611	0.184	0.184	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.022	0.011	22.170	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.033	0.012	25.396	0.025	0.025	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.899	0.957	27.729	-0.105	-0.105	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.037	-0.012	25.908	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.009	23.389	0.010	0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.015	-0.008	27.764	0.005	0.005	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.916	0.977	29.441	-0.211	-0.211	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.012	0.006	27.761	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.019	-0.022	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.006	0.015	30.462	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.020	0.014	31.416	0.008	0.008	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.011	-0.014	30.100	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.035	0.032	32.471	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.013	-0.013	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.972	-0.993	33.327	0.194	0.194	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.027	0.017	27.612	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.011	0.001	31.235	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.917	0.953	33.571	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.859	0.946	28.539	-0.234	-0.234	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.071	-0.016	28.630	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.008	-0.007	29.143	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.016	0.022	30.841	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.864	-0.946	32.616	0.026	0.026	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.012	0.008	33.196	0.007	0.007	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.037	0.034	29.483	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.965	0.984	31.343	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.017	-0.039	33.782	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.016	0.021	28.461	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.019	0.023	28.788	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.011	-0.021	32.701	0.012	0.012	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.108	-0.054	34.725	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.042	-0.012	30.409	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.032	35.050	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.011	0.017	36.524	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.028	-0.026	34.882	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.001	0.013	36.149	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.849	0.913	31.645	-0.291	-0.291	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.034	0.003	31.731	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.036	-0.026	34.226	0.020	0.020	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.075	0.017	27.710	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.015	0.019	31.121	0.005	0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.040	-0.026	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.013	0.004	28.178	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.014	24.726	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.009	-0.004	28.604	0.003	0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.015	-0.014	29.413	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.009	26.614	0.006	0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.022	-0.001	27.064	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.002	28.783	0.016	0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.016	0.009	29.286	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.060	0.034	25.059	0.031	0.031	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.041	-0.023	26.779	0.020	0.020	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.856	-0.922	29.073	0.399	0.399	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.029	0.015	22.943	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.014	-0.013	23.158	0.023	0.023	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.864	-0.915	26.175	0.324	0.324	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.945	26.120	-0.423	-0.423	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.018	0.011	21.400	0.043	0.043	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.023	22.620	0.010	0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.021	0.019	24.920	-0.055	-0.055	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.009	-0.016	25.216	0.021	0.021	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.860	-0.950	25.506	0.269	0.269	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.063	0.026	21.774	0.028	0.028	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.893	-0.944	23.094	0.302	0.302	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.852	0.923	25.398	-0.262	-0.262	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.703	0.855	19.943	-0.527	-0.527	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.009	0.020	21.964	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.051	0.005	19.526	0.074	0.074	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.071	0.025	15.957	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.003	-0.003	18.068	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.010	0.000	20.233	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.015	20.435	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.014	-0.005	17.831	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.033	22.086	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.056	25.155	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.001	27.034	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.059	22.398	0.001	0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.014	0.000	21.465	0.025	0.025	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.000	0.007	25.637	0.018	0.018	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.062	-0.036	25.457	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.050	-0.041	20.570	0.029	0.029	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.113	-0.060	23.228	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.814	-0.914	23.808	0.551	0.551	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.039	23.410	0.052	0.052	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.965	-0.965	23.782	0.497	0.497	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.934	-0.962	20.987	0.940	0.940	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.809	-0.884	18.417	1.015	1.015	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.012	-0.001	15.935	-0.043	-0.043	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.042	-0.034	15.545	0.141	0.141	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.015	-0.013	12.024	0.021	0.021	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.930	-0.953	13.627	0.611	0.611	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.035	-0.024	14.038	0.030	0.030	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.037	0.013	6.973	-0.186	-0.186	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.886	12.669	-0.399	-0.399	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.021	-0.003	9.833	-0.425	-0.425	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.020	-0.034	12.131	-0.069	-0.069	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.017	-0.017	7.650	0.038	0.038	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.705	-0.819	8.193	-1.662	-1.662	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.084	-0.030	12.562	0.036	0.036	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.935	0.980	15.578	0.687	0.687	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.959	16.241	-0.602	-0.602	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.016	16.360	0.049	0.049	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	0.000	18.746	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.039	-0.030	16.951	-0.076	-0.076	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.873	-0.950	17.152	-0.781	-0.781	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.785	-0.865	18.927	-0.656	-0.656	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.036	-0.019	12.890	-0.130	-0.130	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.886	0.960	13.990	0.835	0.835	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.010	-0.036	15.628	-0.056	-0.056	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.013	0.025	14.543	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.043	10.244	-0.185	-0.185	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.001	12.778	-0.094	-0.094	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.869	-0.930	15.596	-0.835	-0.835	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.929	-0.958	11.673	-1.021	-1.021	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.019	-0.008	10.674	-0.045	-0.045	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.037	-0.019	12.856	0.097	0.097	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.031	-0.018	15.915	0.089	0.089	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.017	10.177	0.042	0.042	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.016	-0.003	13.836	0.033	0.033	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.076	-0.042	12.611	0.029	0.029	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.941	-0.950	11.385	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:39P)