FMO DATABASE

FMODB ID: XY92X

Calculation Name: 3O8P-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea

ligand 3-letter code: BMU

PDB ID: 3O8P

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	-5736595.590441
FMO2-HF: Nuclear repulsion	5596310.229847
FMO2-HF: Total energy	-140285.360594
FMO2-MP2: Total energy	-140694.381012

3D Structure

Snapshot

Ligand structure

BMU

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.
-125.706	-95.515	77.129	-32.974	-74.349	0.071

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

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

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.
-125.706	-95.515	77.129	-32.974	-74.349	-0.071

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.044

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	0.861	0.908	16.677	0.280	0.280	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.092	0.069	19.862	-0.060	-0.060	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.031	0.023	14.580	0.049	0.049	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.076	-0.064	15.844	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.901	0.946	17.755	0.122	0.122	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.038	0.008	16.658	0.022	0.022	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.934	-0.961	17.182	0.101	0.101	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.004	0.000	13.648	0.054	0.054	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.016	0.002	13.572	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.972	0.991	16.574	-0.093	-0.093	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.051	-0.021	14.986	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.026	0.011	16.825	0.085	0.085	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.001	0.007	7.721	-0.216	-0.216	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.868	-0.961	14.130	-0.243	-0.243	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.006	0.009	11.711	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.008	13.103	0.019	0.019	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.888	-0.956	15.788	0.121	0.121	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.812	0.896	13.898	-0.131	-0.131	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.034	-0.019	11.691	0.143	0.143	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.001	0.011	14.435	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.036	-0.020	14.674	0.121	0.121	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.017	0.014	10.696	0.120	0.120	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.011	-0.003	11.657	-0.200	-0.200	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.015	-0.019	10.422	0.290	0.290	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.041	-0.029	6.755	-0.141	-0.141	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.075	0.054	9.017	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.096	-0.026	7.966	0.256	0.256	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.081	-0.001	7.624	0.142	0.142	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.043	-0.024	8.430	-0.284	-0.284	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.076	-0.031	5.922	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.019	0.006	7.259	-0.681	-0.681	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.009	0.017	8.056	0.320	0.320	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.033	0.011	3.555	-0.619	0.107	0.402	-0.206	-0.921	0.001
34	A	39	CYS	0	-0.066	-0.005	5.868	-0.796	-0.771	-0.001	-0.004	-0.020	0.000
35	A	40	ALA	0	0.027	0.018	7.057	0.456	0.456	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.007	-0.007	9.056	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	-0.004	11.297	0.103	0.103	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.722	-0.833	12.540	0.337	0.337	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.010	-0.030	14.420	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.950	16.962	-0.097	-0.097	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.003	-0.001	14.628	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.017	0.007	17.454	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.006	0.016	13.669	0.040	0.040	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.947	0.965	11.807	-1.241	-1.241	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	0.008	8.158	0.060	0.060	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.004	0.000	3.373	-0.544	-0.155	0.200	-0.119	-0.469	0.000
47	A	52	VAL	0	0.016	0.010	5.277	-0.331	-0.230	0.000	-0.010	-0.091	0.000
48	A	53	LYS	1	0.958	0.983	2.864	-4.952	-1.435	2.579	-1.846	-4.250	0.022
49	A	54	LYS	1	0.863	0.946	4.771	-1.556	-1.469	0.000	-0.019	-0.067	0.000
50	A	55	LEU	0	0.015	-0.011	4.653	0.350	0.460	-0.001	-0.004	-0.106	0.000
51	A	56	SER	0	-0.009	0.005	8.055	0.137	0.137	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.943	0.961	11.505	0.528	0.528	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.070	0.056	10.165	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.078	0.010	11.865	-0.243	-0.243	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.039	0.000	14.771	0.293	0.293	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.038	0.002	15.135	0.102	0.102	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.099	0.041	14.768	-0.206	-0.206	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.004	0.006	10.971	-0.219	-0.219	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.104	-0.057	10.263	-0.432	-0.432	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.046	0.038	10.087	-0.620	-0.620	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.832	0.928	9.561	1.374	1.374	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.902	0.965	5.191	3.991	3.991	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.010	-0.020	5.814	-2.024	-2.024	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.032	0.024	7.862	-0.819	-0.819	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.804	0.874	4.008	3.775	4.122	0.000	-0.027	-0.320	0.000
66	A	71	GLU	-1	-0.791	-0.882	1.795	-65.545	-66.437	19.439	-9.769	-8.779	-0.134
67	A	72	LEU	0	0.003	-0.003	4.926	0.787	0.895	-0.001	-0.005	-0.102	0.000
68	A	73	ARG	1	0.841	0.907	8.051	2.549	2.549	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.009	-0.002	2.332	-3.030	-0.397	3.101	-1.159	-4.575	0.010
70	A	75	LEU	0	-0.018	-0.013	2.287	-1.168	1.435	2.652	-1.106	-4.150	-0.002
71	A	76	LYS	1	0.764	0.865	5.729	2.962	2.962	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.056	-0.025	6.291	0.368	0.368	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.086	-0.024	2.214	-0.321	-0.142	2.356	-0.480	-2.055	-0.002
74	A	79	LYS	1	0.931	0.957	5.694	0.532	0.532	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.124	0.059	7.575	0.148	0.148	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.818	-0.889	8.881	0.673	0.673	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	0.000	8.824	0.063	0.063	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.035	-0.014	3.209	-0.327	0.385	0.090	-0.141	-0.661	0.000
79	A	84	ILE	0	-0.059	-0.010	2.402	-5.246	-1.722	4.335	-1.648	-6.211	0.012
80	A	85	GLY	0	0.093	0.044	4.483	-1.334	-1.058	-0.001	-0.024	-0.252	0.000
81	A	86	LEU	0	-0.068	-0.031	5.137	0.379	0.379	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.009	-0.006	7.579	0.206	0.206	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.856	-0.932	8.122	-0.431	-0.431	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.029	0.002	7.544	-0.395	-0.395	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.006	-0.003	9.201	0.255	0.255	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.015	-0.037	10.903	-0.169	-0.169	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.001	-0.004	13.687	0.067	0.067	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.041	0.004	16.738	0.060	0.060	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.976	0.993	18.730	0.324	0.324	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.001	-0.015	21.582	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.062	0.024	19.110	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.959	-0.977	20.884	-0.564	-0.564	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.892	-0.942	21.199	-0.517	-0.517	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.099	-0.034	12.670	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.024	-0.015	16.490	-0.114	-0.114	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.913	-0.947	12.839	-1.032	-1.032	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.015	0.007	7.616	0.061	0.061	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.001	7.219	0.155	0.155	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.004	2.295	-1.446	-0.468	1.210	-0.507	-1.681	-0.001
100	A	105	VAL	0	0.008	0.010	4.523	1.512	1.748	-0.001	-0.019	-0.217	0.000
101	A	106	THR	0	0.023	0.004	3.151	-1.190	-0.827	1.494	-0.389	-1.467	0.000
102	A	107	HIS	0	0.091	0.029	5.843	0.414	0.414	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.047	-0.019	5.884	0.943	0.998	-0.001	-0.002	-0.053	0.000
104	A	109	MET	0	0.019	0.005	6.985	-0.471	-0.471	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.026	-0.012	8.297	-0.327	-0.327	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.016	0.008	10.151	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.838	-0.911	8.493	1.795	1.795	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.066	0.017	10.271	-0.225	-0.225	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.003	0.004	12.660	-0.238	-0.238	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.047	-0.030	13.005	-0.161	-0.161	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.038	0.032	14.535	-0.105	-0.105	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.019	-0.014	16.851	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.829	0.917	17.439	-0.792	-0.792	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.073	-0.014	18.709	-0.062	-0.062	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.011	-0.011	19.671	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.951	0.982	22.560	-0.436	-0.436	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.011	0.002	19.063	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.022	-0.012	23.798	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.745	-0.896	23.482	0.462	0.462	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.842	-0.913	22.982	0.532	0.532	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.078	0.040	20.655	0.024	0.024	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.055	-0.005	18.868	0.067	0.067	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.042	-0.021	18.077	0.047	0.047	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.061	0.041	17.442	0.027	0.027	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.014	-0.017	14.776	0.066	0.066	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.027	-0.021	13.259	0.101	0.101	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.039	-0.042	13.224	0.063	0.063	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.041	0.008	11.660	0.050	0.050	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.035	-0.007	8.363	0.088	0.088	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.020	-0.021	8.692	0.040	0.040	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.785	0.889	10.788	-0.633	-0.633	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.026	0.010	7.115	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.046	-0.027	6.063	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.852	0.894	7.434	-0.417	-0.417	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.057	0.053	5.752	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.011	-0.001	2.339	-1.422	-0.438	1.258	-0.318	-1.925	-0.003
137	A	142	HIS	0	-0.100	-0.071	5.539	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.014	8.147	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.010	0.004	6.563	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.945	-0.979	8.732	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.036	0.009	2.800	-0.778	-0.027	0.319	-0.170	-0.900	0.001
142	A	147	ILE	0	-0.034	-0.031	5.798	0.010	0.010	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.028	-0.033	2.498	-2.365	-0.831	1.769	-0.730	-2.573	0.000
144	A	149	ARG	1	0.902	0.943	4.039	-0.876	-0.732	0.000	0.012	-0.155	0.000
145	A	150	ASP	-1	-0.848	-0.902	5.970	0.039	0.039	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.032	0.038	5.376	0.347	0.347	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.798	0.851	7.726	-1.314	-1.314	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.038	0.018	9.310	0.336	0.336	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.066	-0.004	9.849	0.109	0.109	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.059	-0.033	5.451	0.190	0.190	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.029	-0.004	5.996	0.851	0.851	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.025	0.012	6.259	-0.332	-0.332	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.002	-0.015	8.398	-0.107	-0.107	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.032	-0.006	11.815	0.006	0.006	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.936	-0.997	13.470	0.853	0.853	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.883	-0.921	16.890	0.713	0.713	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.142	-0.079	16.529	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.834	-0.893	14.250	0.970	0.970	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.046	-0.028	8.936	0.172	0.172	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.836	0.911	6.725	-1.719	-1.719	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.014	-0.014	2.762	-0.350	0.253	0.435	-0.143	-0.894	0.000
162	A	167	LEU	0	0.003	0.011	2.892	-3.831	-0.269	0.584	-1.150	-2.997	0.001
163	A	168	ASP	-1	-0.864	-0.947	2.041	-14.447	-16.337	23.253	-7.440	-13.924	0.007
164	A	169	PHE	0	-0.136	-0.068	2.064	-17.791	-12.838	8.798	-3.752	-10.000	0.040
165	A	170	GLY	0	0.071	0.027	2.657	-3.924	-1.359	0.652	-1.192	-2.025	-0.016
166	A	171	LEU	0	0.040	0.036	4.075	-0.448	-0.120	0.000	-0.068	-0.260	0.000
167	A	172	ALA	0	-0.081	-0.055	2.042	0.261	0.903	2.197	-0.918	-1.921	-0.006
168	A	173	ARG	1	0.842	0.889	3.498	-1.326	-1.388	0.012	0.379	-0.328	-0.001
169	A	174	HIS	0	0.017	0.047	7.309	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.037	0.006	10.539	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.908	-0.940	12.200	0.791	0.791	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.833	-0.946	13.260	0.794	0.794	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.804	-0.899	11.278	1.088	1.088	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.085	-0.027	13.376	-0.131	-0.131	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.110	-0.070	15.721	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.089	0.064	11.915	0.030	0.030	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.052	0.002	10.959	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.053	-0.025	12.394	0.169	0.169	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.015	0.010	13.212	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.003	0.020	11.559	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.882	0.929	13.917	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.024	-0.007	16.411	0.003	0.003	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.009	-0.027	12.721	0.010	0.010	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.846	0.920	9.844	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.047	0.027	13.606	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.040	0.015	15.522	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.790	-0.902	16.206	0.220	0.220	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.004	-0.002	11.732	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.077	0.000	15.955	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.012	0.003	18.625	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.034	-0.012	18.305	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.011	-0.014	17.684	0.011	0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.068	-0.022	17.215	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.014	-0.004	15.266	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.029	0.008	11.868	0.024	0.024	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.070	0.012	13.483	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.075	0.018	9.738	0.050	0.050	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.028	0.035	10.429	0.105	0.105	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.086	-0.037	9.796	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.691	-0.833	6.884	1.454	1.454	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.007	0.008	10.041	0.054	0.054	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.013	0.003	13.081	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.014	10.816	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.007	10.542	0.027	0.027	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.061	0.032	12.971	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.109	-0.051	15.285	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.005	0.005	10.735	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.016	15.193	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.004	-0.006	17.496	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.844	-0.892	17.783	0.680	0.680	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.019	-0.009	15.814	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.023	0.005	19.868	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.078	-0.041	22.951	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.010	0.005	22.768	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.875	0.927	23.501	-0.394	-0.394	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.011	0.012	19.013	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.007	0.016	20.233	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.002	-0.010	19.756	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.028	0.012	20.945	0.006	0.006	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.002	0.010	22.032	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.017	-0.035	22.823	0.005	0.005	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.860	-0.922	22.475	0.056	0.056	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.048	-0.034	17.288	0.052	0.052	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.026	0.023	22.192	0.011	0.011	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.823	-0.899	25.463	0.177	0.177	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.047	0.017	19.350	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.002	-0.003	21.608	0.019	0.019	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.862	0.919	24.171	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.044	-0.012	24.352	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.035	0.022	19.818	0.009	0.009	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.011	-0.009	24.106	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.920	0.963	27.311	-0.171	-0.171	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.020	0.033	24.020	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.023	-0.023	23.485	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.036	0.020	26.943	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.052	-0.027	28.458	0.002	0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.024	0.021	27.086	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.058	0.035	29.267	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.047	0.000	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.948	-0.976	29.900	0.040	0.040	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.024	0.015	24.406	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.003	-0.015	27.816	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.902	0.948	30.104	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.920	0.985	24.432	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.015	0.015	25.338	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.096	0.061	26.783	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.017	-0.002	26.986	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.784	-0.869	28.808	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.032	-0.018	29.552	0.012	0.012	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.032	0.018	26.525	0.011	0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.820	0.854	28.412	0.035	0.035	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.032	0.015	31.005	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.041	-0.025	27.475	0.008	0.008	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.007	-0.009	26.272	0.012	0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.027	-0.032	30.313	0.004	0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.043	-0.013	33.806	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.052	-0.024	29.778	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.065	-0.027	34.082	0.006	0.006	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.041	-0.027	35.094	0.013	0.013	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.008	0.014	31.413	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.015	0.018	33.183	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.867	0.935	27.480	-0.217	-0.217	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.030	-0.005	30.001	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.001	31.065	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.066	0.024	23.563	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.016	29.000	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.046	31.319	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.000	0.002	26.928	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	0.013	0.004	23.544	0.018	0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	0.011	28.318	0.004	0.004	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.066	-0.029	30.845	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.011	0.004	26.124	0.011	0.011	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.009	-0.010	26.018	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.005	27.041	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.005	25.476	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.028	22.904	0.011	0.011	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.026	-0.015	23.044	0.013	0.013	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.781	-0.860	24.999	0.271	0.271	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.004	0.007	18.155	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.016	-0.012	19.481	0.010	0.010	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.930	-0.958	21.598	0.243	0.243	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.830	0.901	21.576	-0.285	-0.285	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.010	15.168	0.006	0.006	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.039	-0.015	18.347	0.001	0.001	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.007	0.008	20.317	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.002	-0.032	20.534	0.011	0.011	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.898	-0.964	21.286	0.130	0.130	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.013	0.015	16.965	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.878	-0.940	18.381	0.130	0.130	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.793	0.887	20.698	-0.131	-0.131	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.717	0.883	15.030	-0.336	-0.336	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.005	0.021	17.205	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	-0.004	14.705	0.046	0.046	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.067	0.020	11.391	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.003	13.498	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.007	-0.009	15.930	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.015	15.695	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.003	13.515	0.002	0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.048	0.042	17.442	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.104	-0.051	20.367	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.034	0.001	22.217	0.015	0.015	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.061	19.941	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.012	0.001	17.183	0.030	0.030	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.002	0.011	21.320	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.050	-0.030	24.157	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.067	-0.053	18.977	0.022	0.022	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.084	-0.043	18.999	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.819	-0.901	19.539	0.260	0.260	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.070	-0.033	19.582	0.010	0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.992	-0.987	20.099	0.174	0.174	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.882	-0.943	17.553	0.370	0.370	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.774	-0.849	14.863	0.482	0.482	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.018	0.042	12.847	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.045	-0.039	11.401	0.061	0.061	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.012	8.171	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.894	-0.936	10.264	-0.240	-0.240	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.018	10.816	-0.016	-0.016	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.013	0.003	6.453	-0.314	-0.314	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.861	-0.901	10.395	-0.844	-0.844	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.031	-0.002	8.204	-0.329	-0.329	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.037	11.094	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.004	-0.010	7.746	0.061	0.061	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.705	-0.833	7.880	-2.327	-2.327	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.050	-0.015	12.088	0.059	0.059	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.883	0.963	15.143	0.948	0.948	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.885	-0.933	15.385	-1.093	-1.093	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.031	-0.019	16.016	0.087	0.087	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.016	-0.006	17.769	-0.057	-0.057	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.019	16.702	-0.122	-0.122	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.941	17.216	-1.095	-1.095	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.884	-0.938	18.744	-0.932	-0.932	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.007	-0.007	12.783	-0.168	-0.168	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.877	0.952	14.417	0.923	0.923	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.036	0.014	16.223	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.005	0.012	15.031	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.038	10.895	-0.297	-0.297	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.006	-0.013	13.378	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.865	-0.933	15.636	-1.054	-1.054	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.928	-0.952	12.141	-1.744	-1.744	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.012	-0.009	11.010	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.041	-0.015	13.105	0.184	0.184	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.041	-0.023	16.267	0.100	0.100	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.011	10.991	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.027	-0.007	14.424	0.144	0.144	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.069	-0.036	13.638	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.945	12.802	-0.029	-0.029	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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