FMO DATABASE

FMODB ID: XVL1X

Calculation Name: 3MVL-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 38P

PDB ID: 3MVL

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
LigandResidueName	38P
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5758216.902117
FMO2-HF: Nuclear repulsion	5617938.813499
FMO2-HF: Total energy	-140278.088618
FMO2-MP2: Total energy	-140687.837198

3D Structure

Snapshot

Ligand structure

38P

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.
-81.470	-87.448	135.080	-36.327	-92.782	0.011

Interactive mode: IFIE and PIEDA for fragment #347(A:361:38P)

Summations of interaction energy for fragment #347(A:361:38P)

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.
-81.47	-87.448	135.08	-36.327	-92.782	-0.011

Interaction energy analysis for fragmet #347(A:361:38P)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : 0.002

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	0.866	0.917	16.098	0.362	0.362	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.103	0.066	19.082	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.026	0.015	13.776	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.049	-0.031	14.689	0.055	0.055	0.000	0.000	0.000	0.000
5	A	10	ARG	1	1.007	1.012	16.267	0.020	0.020	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.004	0.006	14.821	0.047	0.047	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.942	-0.977	16.230	0.110	0.110	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.004	0.006	11.626	0.006	0.006	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.021	-0.015	13.908	0.042	0.042	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.962	0.969	15.388	-0.237	-0.237	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.005	0.012	12.668	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.031	0.021	15.632	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.005	-0.012	6.809	-0.081	-0.081	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.935	-0.966	13.150	-0.195	-0.195	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	-0.004	9.725	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.044	-0.024	11.768	0.049	0.049	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.930	-0.988	14.628	-0.180	-0.180	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.851	0.914	12.823	0.547	0.547	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.080	-0.067	9.764	0.017	0.017	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.052	0.035	12.661	0.055	0.055	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.039	-0.015	12.125	0.027	0.027	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.045	0.022	9.641	0.009	0.009	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.003	-0.023	8.548	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.011	0.007	8.244	0.208	0.208	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.017	0.012	3.860	-0.694	-0.116	0.003	-0.059	-0.524	0.000
26	A	31	GLY	0	0.016	0.014	5.440	-0.835	-0.835	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.080	-0.041	6.012	0.446	0.446	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.049	0.031	2.241	0.069	0.287	1.564	-1.150	-0.632	0.008
29	A	34	ALA	0	0.001	0.013	2.926	-0.153	-1.030	-0.011	1.286	-0.398	-0.002
30	A	35	TYR	0	-0.049	-0.034	5.450	0.228	0.228	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.032	0.016	7.097	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.035	-0.008	6.571	0.630	0.630	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.049	0.025	2.272	-3.918	-2.046	4.082	-1.443	-4.512	0.011
34	A	39	CYS	0	-0.070	-0.029	4.983	-0.707	-0.707	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.008	0.027	5.134	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.003	-0.014	6.831	-0.147	-0.147	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.062	-0.027	8.833	0.041	0.041	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.785	-0.862	10.885	-0.534	-0.534	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.012	-0.027	12.542	0.048	0.048	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.919	0.957	15.751	0.437	0.437	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.013	0.007	12.278	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.007	0.018	14.716	0.045	0.045	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.047	0.022	9.534	0.055	0.055	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.885	0.924	6.413	-0.464	-0.464	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.014	0.025	5.425	0.466	0.466	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.009	0.006	2.481	-0.568	0.954	2.004	-0.960	-2.566	0.002
47	A	52	VAL	0	-0.002	-0.009	2.916	-3.925	-2.194	0.402	-0.780	-1.353	-0.008
48	A	53	LYS	1	0.831	0.925	2.181	-0.462	-1.667	13.541	-3.359	-8.978	0.021
49	A	54	LYS	1	0.890	0.961	3.450	-1.365	-1.459	0.026	0.367	-0.298	0.001
50	A	55	LEU	0	0.027	0.010	5.133	0.579	0.579	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.001	-0.017	8.136	0.091	0.091	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.917	0.957	11.614	-0.234	-0.234	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.033	0.013	10.243	0.032	0.032	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.114	0.055	12.240	-0.082	-0.082	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.035	-0.018	15.622	0.047	0.047	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	0.005	15.740	0.036	0.036	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.110	0.055	15.924	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.008	12.744	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.067	-0.057	11.637	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.040	0.048	11.032	-0.226	-0.226	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.899	0.949	11.665	0.436	0.436	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.835	0.920	7.646	0.250	0.250	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.029	-0.024	6.478	-0.651	-0.651	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.017	0.003	7.196	-0.504	-0.504	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.888	0.950	6.063	1.188	1.188	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.771	-0.870	1.789	-24.004	-30.434	20.944	-6.508	-8.006	-0.055
67	A	72	LEU	0	-0.027	-0.007	3.531	0.250	0.315	-0.004	0.175	-0.237	0.000
68	A	73	ARG	1	0.919	0.969	6.556	1.494	1.494	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.028	0.003	2.650	-0.821	0.080	0.445	-0.265	-1.081	-0.001
70	A	75	LEU	0	0.023	-0.009	2.631	-2.535	-0.124	2.084	-0.813	-3.682	0.003
71	A	76	LYS	1	0.800	0.925	5.610	1.553	1.553	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.064	-0.038	7.814	0.182	0.182	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.050	-0.026	5.117	0.259	0.259	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.886	0.959	8.320	0.786	0.786	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.082	0.037	10.421	0.110	0.110	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.779	-0.869	10.495	0.556	0.556	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.008	0.023	9.774	0.051	0.051	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.041	-0.025	6.240	0.505	0.505	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.090	-0.026	2.648	-4.334	-1.345	1.976	-1.120	-3.846	0.007
80	A	85	GLY	0	0.080	0.037	5.320	-0.868	-0.868	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.037	-0.026	4.925	-0.491	-0.491	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.047	-0.020	6.518	0.276	0.276	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.845	-0.900	7.156	-0.685	-0.685	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.011	-0.003	6.691	-0.535	-0.535	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.011	0.001	7.712	0.294	0.294	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.027	-0.020	10.015	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.009	0.003	12.895	0.014	0.014	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.050	-0.008	15.816	0.045	0.045	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.926	0.969	17.996	0.246	0.246	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.022	-0.009	21.115	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.080	0.042	19.548	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.929	-0.976	20.373	-0.335	-0.335	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.915	-0.969	20.328	-0.245	-0.245	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.050	-0.017	12.551	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.043	15.873	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.904	-0.937	12.555	-0.240	-0.240	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.021	-0.023	7.056	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.004	0.006	6.100	0.309	0.309	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.013	2.308	-1.365	-0.014	0.883	-0.452	-1.783	-0.001
100	A	105	VAL	0	0.009	-0.005	2.649	-2.805	-0.989	0.801	-1.066	-1.551	-0.015
101	A	106	THR	0	0.037	0.012	2.221	-2.658	-0.482	2.377	-0.922	-3.631	-0.004
102	A	107	HIS	0	0.082	0.037	4.064	-1.300	-0.672	0.003	-0.127	-0.503	0.000
103	A	108	LEU	0	-0.094	-0.040	2.111	-7.226	-4.125	7.378	-3.185	-7.294	-0.003
104	A	109	MET	0	-0.006	0.004	1.774	-4.665	-11.629	16.641	-4.153	-5.524	0.035
105	A	110	GLY	0	0.067	0.032	2.589	-6.812	-4.691	1.216	-0.881	-2.456	-0.022
106	A	111	ALA	0	-0.075	-0.060	1.789	-3.260	-4.109	8.861	-4.548	-3.465	-0.008
107	A	112	ASP	-1	-0.824	-0.902	2.776	3.525	0.390	0.106	4.313	-1.284	-0.006
108	A	113	LEU	0	0.048	-0.015	4.092	-0.213	-0.058	0.002	-0.023	-0.134	0.000
109	A	114	ASN	0	-0.060	-0.015	7.215	0.066	0.066	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.075	-0.050	5.219	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.013	0.014	6.603	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.026	0.020	8.834	0.036	0.036	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.934	0.973	10.906	0.018	0.018	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.081	-0.047	10.363	0.025	0.025	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.029	-0.018	12.574	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.878	0.954	15.012	-0.197	-0.197	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	0.012	13.017	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.079	-0.051	17.413	0.017	0.017	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.815	-0.936	19.782	0.294	0.294	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.848	-0.893	20.974	0.276	0.276	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.053	0.024	15.527	0.027	0.027	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.009	-0.004	16.325	0.069	0.069	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.015	0.038	17.752	0.062	0.062	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.077	0.037	14.301	0.043	0.043	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.000	-0.004	11.182	0.095	0.095	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.015	-0.015	14.494	0.144	0.144	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.018	-0.017	16.911	0.078	0.078	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.079	0.025	12.511	0.100	0.100	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.050	-0.018	12.652	0.131	0.131	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.021	12.841	0.054	0.054	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.797	0.861	15.183	-0.508	-0.508	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.012	11.125	-0.071	-0.071	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.066	-0.049	10.111	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.904	0.957	12.005	-0.334	-0.334	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.033	0.032	9.575	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.037	-0.032	7.280	-0.150	-0.150	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.048	-0.022	9.726	-0.195	-0.195	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.008	0.027	12.601	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.018	10.386	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.945	-0.985	11.624	-0.278	-0.278	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.082	-0.034	6.212	-0.139	-0.139	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.010	-0.009	9.182	0.155	0.155	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.068	-0.052	5.437	-1.415	-1.415	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.836	0.921	7.348	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.890	-0.946	8.141	1.791	1.791	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.046	0.056	9.128	0.503	0.503	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.815	0.881	9.582	-2.630	-2.630	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.059	0.010	10.100	0.465	0.465	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.015	0.004	7.118	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.041	-0.011	5.623	-0.388	-0.388	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.016	0.019	6.703	1.148	1.148	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.013	0.011	2.961	-2.793	-1.421	0.251	-0.574	-1.048	0.006
153	A	158	VAL	0	-0.002	-0.015	4.397	0.017	0.211	-0.001	-0.012	-0.181	0.000
154	A	159	ASN	0	0.067	0.035	4.662	-0.261	-0.060	-0.001	-0.008	-0.193	0.000
155	A	160	GLU	-1	-0.925	-0.962	7.072	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.919	-0.970	9.455	0.567	0.567	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.070	-0.043	10.400	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.904	-0.922	10.334	0.779	0.779	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.051	-0.038	8.646	0.365	0.365	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.864	0.909	4.805	-1.534	-1.534	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	0.011	6.073	0.519	0.519	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.024	0.005	2.046	-5.803	-2.280	7.911	-2.874	-8.560	0.012
163	A	168	ASP	-1	-0.878	-0.969	1.759	2.827	-5.223	21.509	-5.536	-7.924	0.023
164	A	169	PHE	0	-0.018	0.016	2.170	-6.594	-9.238	7.527	0.249	-5.132	-0.005
165	A	170	GLY	0	0.052	0.001	2.178	1.248	-2.902	7.627	-0.769	-2.708	-0.014
166	A	171	LEU	0	-0.047	-0.019	2.136	-0.664	-1.200	4.934	-1.128	-3.270	0.004
167	A	172	ALA	0	-0.007	0.001	5.275	-0.023	0.008	-0.001	-0.002	-0.028	0.000
168	A	173	ARG	1	0.885	0.933	8.231	0.302	0.302	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.011	0.021	11.806	0.087	0.087	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.091	-0.054	13.993	0.039	0.039	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.799	-0.918	13.899	0.225	0.225	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.826	-0.907	14.172	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.900	-0.938	17.364	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	-0.010	19.727	0.033	0.033	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.030	-0.015	19.054	0.006	0.006	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.028	0.010	22.012	0.020	0.020	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.069	-0.035	14.792	0.032	0.032	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.066	0.042	17.608	0.011	0.011	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.029	0.013	15.156	0.022	0.022	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.073	-0.038	13.204	0.106	0.106	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.892	0.943	15.926	-0.716	-0.716	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.039	-0.005	15.143	0.156	0.156	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.030	0.014	14.796	-0.021	-0.021	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.891	0.971	12.256	-0.637	-0.637	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.029	0.019	16.174	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.018	0.007	18.178	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.798	-0.899	19.594	0.282	0.282	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.023	-0.001	14.180	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.076	-0.032	18.434	0.026	0.026	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.049	-0.023	20.105	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.019	0.016	21.248	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.015	-0.012	23.060	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.020	-0.032	23.466	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.000	-0.003	22.209	0.011	0.011	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.065	-0.044	14.168	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.060	0.024	17.434	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.026	-0.018	13.336	0.088	0.088	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.001	0.020	14.514	0.090	0.090	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.015	-0.013	13.233	0.040	0.040	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.698	-0.857	10.808	0.922	0.922	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.019	-0.009	13.657	0.076	0.076	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	0.016	16.986	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.014	13.863	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.023	0.010	14.637	0.031	0.031	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.064	0.044	16.760	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.103	-0.056	18.170	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.007	-0.001	13.261	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.007	-0.002	16.284	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.040	0.014	18.409	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.900	-0.948	15.107	0.532	0.532	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.029	0.007	12.784	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.016	0.011	16.703	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.096	-0.040	20.022	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.011	0.020	17.708	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.888	0.929	18.763	-0.228	-0.228	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.014	0.024	17.432	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.030	0.026	19.677	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.006	-0.004	21.417	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.026	0.022	20.851	0.043	0.043	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.008	-0.005	22.236	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.051	-0.041	23.071	0.025	0.025	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.815	-0.910	23.859	0.275	0.275	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.017	-0.017	19.773	0.003	0.003	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.014	0.012	24.443	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.905	-0.959	27.346	0.261	0.261	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.000	-0.019	21.559	0.023	0.023	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.053	0.028	24.999	0.003	0.003	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.939	0.973	26.334	-0.200	-0.200	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.060	-0.038	25.430	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.022	0.024	22.182	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.056	0.016	26.606	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.848	0.933	29.909	-0.228	-0.228	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.001	0.012	26.677	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.015	-0.019	26.156	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.004	0.006	29.603	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.031	-0.016	31.661	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	-0.002	30.017	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.047	0.034	32.465	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.010	35.406	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.979	-0.995	33.404	0.108	0.108	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.031	0.010	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.007	-0.015	31.845	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.894	0.970	33.959	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.838	0.909	29.174	-0.118	-0.118	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.009	0.018	28.067	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.014	0.002	28.480	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.038	0.009	27.068	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.865	-0.939	29.376	0.079	0.079	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.005	0.015	29.946	0.000	0.000	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.050	0.009	28.097	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.852	0.932	30.182	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.056	-0.027	32.651	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.040	0.036	30.053	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.007	0.002	29.277	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.042	-0.034	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.049	-0.007	35.977	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.006	0.010	32.337	0.005	0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.040	-0.037	36.481	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.019	0.010	37.062	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.020	0.007	33.736	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.007	0.006	36.408	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.939	0.976	30.082	-0.193	-0.193	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.036	-0.010	32.525	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.019	0.005	33.438	0.011	0.011	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.041	0.013	26.814	0.004	0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.020	0.022	29.663	0.007	0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.060	-0.049	31.887	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.008	0.021	27.410	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.033	-0.012	24.211	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.035	0.013	27.682	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.050	-0.026	28.365	0.004	0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	-0.002	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.034	0.029	26.345	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.000	28.168	0.013	0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.022	0.009	28.262	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.038	0.024	24.327	0.016	0.016	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.026	-0.014	25.943	0.016	0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.881	-0.948	28.362	0.206	0.206	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.018	0.005	22.572	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.002	-0.016	22.404	0.019	0.019	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.897	-0.948	25.118	0.216	0.216	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.856	0.924	25.641	-0.194	-0.194	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.025	-0.010	20.629	0.025	0.025	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.040	-0.008	21.774	0.016	0.016	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.004	0.008	23.984	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.026	-0.002	23.902	0.017	0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.810	-0.905	25.690	0.127	0.127	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.001	-0.003	21.027	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.893	-0.942	22.240	0.103	0.103	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.842	0.928	24.948	-0.116	-0.116	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.738	0.842	18.972	-0.330	-0.330	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.017	0.035	21.349	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.050	-0.001	19.294	0.026	0.026	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.055	0.019	15.676	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.036	0.013	17.777	0.012	0.012	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.010	0.001	20.343	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.022	-0.019	20.123	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.002	0.008	17.996	0.010	0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.024	0.033	22.083	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.066	-0.025	25.205	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.016	-0.016	26.842	0.014	0.014	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.069	-0.031	21.588	0.005	0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.027	-0.020	20.596	0.019	0.019	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.019	-0.002	24.893	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.078	-0.051	24.343	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.041	-0.044	19.826	0.008	0.008	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.094	-0.067	23.051	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.829	-0.920	23.735	0.135	0.135	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.097	-0.048	23.256	0.012	0.012	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.982	22.875	0.075	0.075	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.862	-0.915	20.592	0.201	0.201	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.792	-0.844	18.194	0.357	0.357	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.009	0.002	15.924	-0.032	-0.032	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.046	-0.039	15.801	0.040	0.040	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.019	0.003	12.219	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.902	-0.927	14.166	-0.291	-0.291	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.027	-0.019	13.783	-0.064	-0.064	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.006	7.459	-0.194	-0.194	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.856	-0.887	12.466	-0.575	-0.575	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.076	0.013	9.879	-0.266	-0.266	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.074	-0.065	12.958	0.037	0.037	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.036	-0.022	8.661	0.096	0.096	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.844	-0.943	9.257	-1.133	-1.133	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.030	0.001	13.617	0.053	0.053	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.953	0.988	16.830	0.557	0.557	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.915	-0.945	17.028	-0.337	-0.337	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.034	-0.023	16.658	0.012	0.012	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.017	0.007	19.208	0.006	0.006	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.044	-0.033	17.224	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.884	-0.946	17.999	-0.400	-0.400	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.823	-0.916	19.004	-0.388	-0.388	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.017	-0.011	13.373	-0.081	-0.081	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.887	0.962	14.694	0.277	0.277	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.056	0.020	16.416	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.036	0.002	14.737	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.031	-0.032	10.661	-0.122	-0.122	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	0.012	13.154	-0.049	-0.049	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.940	15.689	-0.565	-0.565	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.953	12.117	-1.061	-1.061	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.036	-0.035	10.541	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.046	-0.028	12.826	0.036	0.036	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.045	16.249	0.022	0.022	0.000	0.000	0.000	0.000
343	A	348	PHE	0	0.000	0.002	11.083	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.033	-0.021	14.344	0.074	0.074	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.099	-0.057	13.479	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.904	-0.920	11.502	-0.344	-0.344	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:38P)