FMO DATABASE

FMODB ID: XY52X

Calculation Name: 3MVM-A-Xray12

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: 2017-08-22

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	-5778564.063041
FMO2-HF: Nuclear repulsion	5638156.233922
FMO2-HF: Total energy	-140407.829119
FMO2-MP2: Total energy	-140817.656328

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.
-114.796	-92.797	111.505	-41.564	-91.943	0.014

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.
-114.796	-92.797	111.505	-41.564	-91.943	-0.014

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 : -0.016 / q_NPA : 0.000

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	0.868	0.915	15.712	0.763	0.763	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.046	18.725	-0.035	-0.035	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.027	0.026	13.020	0.000	0.000	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.031	-0.021	13.975	0.101	0.101	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.983	0.987	15.825	0.473	0.473	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.032	0.008	14.555	0.029	0.029	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.947	-0.973	16.117	-0.454	-0.454	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.008	0.010	12.256	0.070	0.070	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.004	-0.013	11.952	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.937	0.964	15.771	0.258	0.258	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.002	0.021	12.690	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.001	-0.008	15.247	0.040	0.040	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.003	-0.003	6.572	-0.192	-0.192	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.938	-0.983	12.513	-0.706	-0.706	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.006	0.003	9.586	-0.223	-0.223	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.017	-0.001	11.271	0.200	0.200	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.882	-0.964	13.681	-0.432	-0.432	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.777	0.874	12.081	0.909	0.909	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.057	-0.050	9.453	0.084	0.084	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.015	0.017	12.218	0.041	0.041	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.031	-0.031	12.812	0.081	0.081	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.021	0.019	9.169	0.099	0.099	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.008	0.001	7.847	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.032	-0.024	7.539	0.203	0.203	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.007	0.011	2.473	-1.276	-0.463	1.373	-0.400	-1.786	0.002
26	A	31	GLY	0	-0.015	-0.013	4.575	-0.109	0.050	-0.001	-0.009	-0.149	0.000
27	A	32	SER	0	0.002	-0.010	4.531	0.500	0.789	0.000	-0.020	-0.269	0.000
28	A	33	GLY	0	0.023	0.014	6.794	-0.289	-0.289	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.005	0.015	7.702	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.004	-0.002	9.531	-0.188	-0.188	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.026	-0.008	9.621	0.020	0.020	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.068	-0.033	6.907	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.062	0.019	2.439	-3.457	-1.195	2.087	-1.074	-3.276	0.007
34	A	39	CYS	0	-0.027	0.010	5.436	0.326	0.326	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.018	0.020	4.686	-0.420	-0.261	-0.001	-0.014	-0.145	0.000
36	A	41	ALA	0	-0.006	-0.010	6.493	-0.435	-0.435	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.003	0.007	9.076	0.326	0.326	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.733	-0.833	10.237	-0.814	-0.814	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.021	-0.010	12.127	0.159	0.159	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.891	0.957	14.696	0.337	0.337	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.043	-0.033	12.229	0.085	0.085	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.001	0.020	14.698	0.081	0.081	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.014	0.019	9.916	0.132	0.132	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.951	0.968	5.681	-1.333	-1.333	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.014	-0.007	5.439	0.441	0.441	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	0.000	2.185	0.251	1.378	3.026	-1.163	-2.990	0.004
47	A	52	VAL	0	0.021	0.006	2.752	-5.607	-3.963	0.845	-0.842	-1.647	-0.010
48	A	53	LYS	1	0.855	0.905	2.500	4.393	8.913	4.983	-2.806	-6.698	0.025
49	A	54	LYS	1	0.886	0.967	3.580	0.200	0.348	0.011	0.120	-0.280	0.000
50	A	55	LEU	0	-0.008	-0.007	5.289	0.649	0.649	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.017	0.003	8.154	0.440	0.440	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.907	0.931	11.659	0.758	0.758	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.036	0.038	10.678	0.097	0.097	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.021	12.115	0.000	0.000	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.019	0.013	14.941	0.211	0.211	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.035	0.021	14.961	0.097	0.097	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.066	0.034	14.979	-0.147	-0.147	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.007	0.018	12.006	-0.130	-0.130	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.079	-0.046	10.626	-0.174	-0.174	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.025	0.016	10.103	-0.412	-0.412	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.864	0.942	10.503	0.823	0.823	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.851	0.919	5.685	1.832	1.832	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.023	-0.020	5.752	-1.368	-1.368	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.029	0.022	6.862	-0.565	-0.565	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.766	0.851	4.251	2.344	2.498	-0.001	-0.015	-0.138	0.000
66	A	71	GLU	-1	-0.785	-0.870	1.809	-36.134	-39.490	17.822	-6.340	-8.126	-0.063
67	A	72	LEU	0	-0.006	0.001	3.492	1.172	1.190	0.007	0.291	-0.316	0.000
68	A	73	ARG	1	0.859	0.917	6.562	1.942	1.942	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.035	-0.015	2.112	-0.519	-1.222	3.788	-0.919	-2.166	-0.008
70	A	75	LEU	0	-0.014	-0.019	2.369	-2.570	0.375	3.387	-1.099	-5.233	0.006
71	A	76	LYS	1	0.785	0.894	5.538	1.553	1.578	-0.001	-0.003	-0.022	0.000
72	A	77	HIS	0	-0.043	-0.024	8.133	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.025	0.009	6.213	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.921	0.961	8.152	-0.177	-0.177	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.097	0.049	10.464	0.083	0.083	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.836	-0.914	10.770	2.087	2.087	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.010	-0.005	10.895	-0.094	-0.094	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.018	-0.001	5.835	0.760	0.760	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.071	-0.020	2.382	-4.575	-2.413	3.187	-1.223	-4.126	0.013
80	A	85	GLY	0	0.054	0.029	5.672	0.849	1.064	-0.001	-0.007	-0.208	0.000
81	A	86	LEU	0	-0.071	-0.037	4.487	-1.645	-1.364	0.000	-0.015	-0.266	0.000
82	A	87	LEU	0	-0.017	-0.017	6.395	0.407	0.407	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.843	-0.917	7.114	-1.362	-1.362	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.008	0.015	6.376	-1.160	-1.160	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.023	0.001	7.856	0.583	0.583	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.013	-0.035	9.974	-0.222	-0.222	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.013	0.002	12.760	0.091	0.091	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.010	15.693	0.126	0.126	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.937	0.957	17.765	0.621	0.621	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.022	0.012	20.480	0.027	0.027	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.049	0.021	19.150	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.961	-0.984	20.352	-0.646	-0.646	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.939	-0.966	20.188	-0.749	-0.749	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.034	-0.008	12.502	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.055	-0.042	16.111	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.935	-0.958	12.310	-1.414	-1.414	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.020	0.006	7.434	0.055	0.055	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.018	0.017	6.461	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.008	2.177	-1.845	-0.623	2.008	-0.804	-2.426	0.000
100	A	105	VAL	0	0.009	0.004	2.593	-4.592	-2.602	0.908	-1.140	-1.758	-0.016
101	A	106	THR	0	0.061	0.035	2.405	-12.736	-7.795	5.968	-3.044	-7.865	-0.022
102	A	107	HIS	0	0.073	0.037	3.863	0.053	0.541	0.000	-0.030	-0.457	0.000
103	A	108	LEU	0	-0.075	-0.026	2.170	-6.675	-4.829	7.428	-2.818	-6.455	-0.003
104	A	109	MET	0	-0.019	-0.015	1.618	-6.327	-20.090	26.747	-7.647	-5.337	0.037
105	A	110	GLY	0	0.037	0.010	2.481	-5.112	-3.524	1.688	-0.556	-2.719	-0.020
106	A	111	ALA	0	-0.049	-0.035	2.210	-4.136	-2.961	2.293	-1.531	-1.937	-0.008
107	A	112	ASP	-1	-0.836	-0.912	3.000	0.746	0.611	0.190	1.175	-1.230	-0.005
108	A	113	LEU	0	0.054	0.001	4.293	-0.213	-0.032	0.000	-0.016	-0.166	0.000
109	A	114	ASN	0	0.032	0.015	7.634	0.015	0.015	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.095	-0.059	4.267	0.583	0.693	-0.001	-0.005	-0.105	0.000
111	A	116	ILE	0	-0.003	0.024	6.998	0.047	0.047	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.074	0.023	9.556	0.085	0.085	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.897	0.963	8.908	0.238	0.238	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.049	-0.010	13.554	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.045	-0.018	14.397	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.876	0.946	17.129	-0.282	-0.282	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.027	0.014	14.209	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.001	-0.003	18.599	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.749	-0.884	20.272	0.569	0.569	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.862	-0.917	20.913	0.658	0.658	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.015	-0.006	13.133	0.018	0.018	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.036	-0.030	17.083	0.102	0.102	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.035	-0.021	18.485	0.124	0.124	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.061	0.038	14.507	0.096	0.096	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.016	-0.009	11.965	0.167	0.167	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.019	-0.030	15.385	0.225	0.225	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.021	-0.020	17.733	0.177	0.177	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.039	0.014	13.379	0.255	0.255	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.053	-0.017	12.681	0.310	0.310	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.014	13.437	0.217	0.217	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.870	0.951	15.462	-1.456	-1.456	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.026	0.008	11.398	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.043	-0.059	10.107	0.157	0.157	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.934	0.990	12.077	-1.155	-1.155	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.055	0.041	9.378	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.013	0.033	6.948	-0.184	-0.184	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.103	-0.082	9.659	-0.481	-0.481	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.042	-0.026	12.583	-0.284	-0.284	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.038	0.029	10.273	-0.165	-0.165	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.943	-0.973	11.478	0.173	0.173	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.079	-0.024	5.998	-0.295	-0.295	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.031	-0.028	8.844	0.231	0.231	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.001	-0.009	6.730	-1.586	-1.586	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.866	0.902	7.774	-0.478	-0.478	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.859	-0.933	9.559	0.918	0.918	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.051	0.044	9.641	0.363	0.363	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.843	0.918	8.986	-2.094	-2.094	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.045	0.022	10.725	0.457	0.457	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.012	-0.014	6.976	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.059	-0.024	5.721	-0.224	-0.224	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.018	0.023	7.101	1.442	1.442	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.011	0.007	4.115	-1.609	-1.124	0.006	-0.092	-0.398	0.000
153	A	158	VAL	0	0.016	-0.004	5.138	0.407	0.407	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.049	-0.024	5.279	-0.501	-0.501	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.962	-1.000	7.052	0.325	0.325	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.897	-0.937	9.372	1.004	1.004	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.042	0.001	10.358	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.854	-0.894	10.877	1.485	1.485	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.046	-0.038	9.091	0.245	0.245	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.836	0.904	5.758	-2.894	-2.894	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.001	-0.005	6.426	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.003	-0.003	2.527	-3.345	2.041	2.328	-1.628	-6.085	0.009
163	A	168	ASP	-1	-0.948	-0.990	1.853	-6.110	-5.419	10.327	-4.444	-6.574	0.026
164	A	169	PHE	0	0.042	0.022	3.066	-10.051	-7.041	1.844	-0.332	-4.522	0.006
165	A	170	GLY	0	0.062	0.021	2.716	-5.558	-4.100	1.163	-0.977	-1.644	-0.011
166	A	171	LEU	0	-0.070	-0.026	2.171	-1.759	-3.351	8.096	-2.109	-4.396	0.017
167	A	172	ALA	0	0.003	0.014	4.229	0.072	0.128	0.001	-0.028	-0.028	0.000
168	A	173	ARG	1	0.908	0.946	6.602	1.218	1.218	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.001	0.005	10.918	0.056	0.056	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.067	-0.042	11.941	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.824	-0.935	9.846	-1.267	-1.267	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.788	-0.871	9.867	-0.573	-0.573	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.822	-0.897	12.930	0.287	0.287	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.049	-0.015	15.045	0.009	0.009	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.049	-0.030	14.696	0.013	0.013	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.011	0.000	17.217	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.063	-0.025	7.815	0.003	0.003	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.026	-0.008	13.096	0.010	0.010	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.042	-0.016	11.834	0.098	0.098	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.020	0.009	13.730	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.708	0.834	12.025	-0.553	-0.553	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.027	0.006	16.707	0.030	0.030	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.037	-0.054	15.083	0.012	0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.900	0.963	12.948	-0.454	-0.454	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.053	0.031	17.770	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.015	0.011	19.703	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.728	-0.860	19.914	0.437	0.437	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.026	-0.005	15.691	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.044	-0.014	19.726	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.022	-0.016	22.313	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.060	-0.017	21.370	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.011	-0.022	22.574	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.004	-0.025	21.931	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.014	0.014	20.218	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.032	13.627	0.015	0.015	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.070	0.056	17.253	0.033	0.033	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.062	-0.002	13.246	0.029	0.029	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.019	-0.014	15.114	0.156	0.156	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.033	-0.017	13.881	0.008	0.008	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.691	-0.829	11.414	1.811	1.811	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.017	0.002	14.396	0.113	0.113	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.012	0.017	17.586	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.028	-0.030	14.851	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.009	15.325	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.034	0.012	17.450	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.078	-0.041	19.157	-0.099	-0.099	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.009	0.014	14.209	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.026	17.145	-0.070	-0.070	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	-0.003	19.361	-0.080	-0.080	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.858	-0.886	15.707	0.581	0.581	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.016	-0.003	13.782	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.019	0.020	17.564	-0.066	-0.066	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.145	-0.091	21.034	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.043	0.033	18.315	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.900	0.938	19.269	-0.348	-0.348	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.021	0.021	17.743	0.014	0.014	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.005	0.012	19.877	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.022	-0.030	22.099	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.029	0.013	21.342	0.019	0.019	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.025	22.608	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.064	-0.035	22.280	0.007	0.007	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.849	-0.927	23.672	0.112	0.112	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.005	-0.002	23.539	0.016	0.016	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.010	-0.011	25.091	0.016	0.016	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.874	-0.945	26.621	0.219	0.219	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.028	0.012	22.235	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.030	0.010	25.405	0.027	0.027	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.900	0.958	27.759	-0.128	-0.128	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.012	25.919	0.006	0.006	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.004	0.008	23.432	0.010	0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.015	-0.009	27.778	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.921	0.978	29.458	-0.248	-0.248	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.006	0.006	27.770	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.015	-0.021	27.124	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	0.017	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.020	0.013	31.422	0.009	0.009	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.013	-0.015	30.120	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.039	0.033	32.478	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.012	-0.013	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.973	-0.994	33.309	0.207	0.207	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.025	0.017	27.626	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.010	-0.001	31.239	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.916	0.953	33.580	-0.133	-0.133	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.892	0.972	28.539	-0.250	-0.250	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.068	-0.015	28.660	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.007	-0.002	29.184	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.010	0.012	30.885	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.865	-0.947	32.643	0.030	0.030	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.011	0.008	33.237	0.008	0.008	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.035	0.033	29.520	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.966	0.984	31.376	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.016	-0.039	33.808	0.015	0.015	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.012	0.022	28.503	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.024	0.026	28.777	0.009	0.009	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.011	-0.021	32.728	0.014	0.014	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.107	-0.055	34.737	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.037	-0.007	30.449	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.015	-0.035	35.080	0.001	0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	0.012	36.554	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.023	-0.020	34.902	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.002	0.012	36.156	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.859	0.926	31.660	-0.322	-0.322	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.037	0.001	31.747	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.034	-0.026	34.226	0.022	0.022	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.072	0.016	27.721	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.021	31.120	0.008	0.008	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.039	-0.027	32.942	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.015	0.003	28.185	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.014	24.730	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.008	-0.003	28.603	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.011	-0.013	29.412	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.011	26.616	0.007	0.007	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.027	0.002	27.059	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	0.000	28.782	0.017	0.017	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.014	0.009	29.293	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.058	0.035	25.063	0.032	0.032	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.039	-0.025	26.777	0.022	0.022	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.857	-0.922	29.072	0.435	0.435	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.033	0.016	22.953	0.003	0.003	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.012	-0.013	23.176	0.025	0.025	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.876	-0.925	26.175	0.358	0.358	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.882	0.946	26.130	-0.460	-0.460	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.018	0.011	21.400	0.042	0.042	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.041	-0.021	22.636	0.010	0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.021	0.020	24.920	-0.059	-0.059	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.010	-0.017	25.205	0.022	0.022	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.871	-0.963	25.503	0.288	0.288	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.058	0.023	21.787	0.029	0.029	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.904	-0.949	23.073	0.317	0.317	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.852	0.922	25.376	-0.284	-0.284	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.710	0.864	20.010	-0.566	-0.566	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.006	0.019	21.967	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.040	0.000	19.521	0.079	0.079	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.074	0.025	15.973	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.009	0.002	18.068	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.005	-0.004	20.233	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.011	-0.014	20.448	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	-0.005	17.845	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.034	22.086	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.057	25.161	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.027	-0.003	27.034	0.021	0.021	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.086	-0.056	22.400	0.003	0.003	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	-0.001	21.467	0.029	0.029	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.004	0.009	25.609	0.018	0.018	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.063	-0.038	25.467	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.045	-0.037	20.576	0.032	0.032	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.118	-0.066	23.258	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.809	-0.913	23.818	0.585	0.585	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.090	-0.043	23.410	0.054	0.054	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.966	-0.964	23.782	0.518	0.518	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.933	-0.961	20.987	0.989	0.989	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.806	-0.878	18.415	1.076	1.076	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.009	-0.001	15.939	-0.050	-0.050	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.041	-0.035	15.555	0.145	0.145	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.009	12.029	0.020	0.020	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.932	-0.954	13.627	0.580	0.580	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.036	-0.027	14.038	0.027	0.027	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.032	0.013	6.921	-0.184	-0.184	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.846	-0.889	12.613	-0.458	-0.458	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.022	-0.002	9.816	-0.447	-0.447	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.016	-0.032	12.115	-0.065	-0.065	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.021	-0.017	7.663	0.057	0.057	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.711	-0.829	8.216	-1.780	-1.780	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.091	-0.038	12.585	0.045	0.045	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.933	0.978	15.604	0.763	0.763	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.934	-0.965	16.286	-0.648	-0.648	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.016	16.375	0.053	0.053	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.017	0.000	18.745	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.037	-0.029	16.960	-0.081	-0.081	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.946	17.153	-0.844	-0.844	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.793	-0.875	18.920	-0.717	-0.717	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.037	-0.015	12.906	-0.137	-0.137	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.888	0.963	13.983	0.901	0.901	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.011	-0.037	15.626	-0.060	-0.060	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.012	0.025	14.559	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.039	10.244	-0.197	-0.197	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.004	12.767	-0.071	-0.071	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.871	-0.932	15.617	-0.919	-0.919	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.928	-0.962	11.660	-1.152	-1.152	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.016	-0.010	10.685	-0.052	-0.052	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.017	12.872	0.102	0.102	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.037	-0.021	15.937	0.097	0.097	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.015	10.199	0.043	0.043	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.015	-0.005	13.856	0.043	0.043	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.079	-0.042	12.614	0.028	0.028	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.942	-0.951	11.404	0.001	0.001	0.000	0.000	0.000	0.000

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