FMO DATABASE

FMODB ID: XNMQP

Calculation Name: 3O8U-A-Xray12

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: 3O8U

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	-5756588.327894
FMO2-HF: Nuclear repulsion	5616301.893621
FMO2-HF: Total energy	-140286.434273
FMO2-MP2: Total energy	-140694.953833

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.
-102.698	-79.364	74.214	-28.589	-68.957	0.072

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.
-102.698	-79.364	74.214	-28.589	-68.957	-0.072

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 : -0.071 / q_NPA : -0.056

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	0.874	0.910	16.425	0.374	0.374	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.058	0.048	19.445	-0.055	-0.055	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.046	0.022	13.760	0.045	0.045	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.054	-0.040	14.968	0.006	0.006	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.930	0.960	17.079	0.392	0.392	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.018	0.001	15.568	0.094	0.094	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.947	-0.980	17.292	-0.227	-0.227	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.001	0.007	12.396	0.077	0.077	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.040	0.018	14.649	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.948	0.968	16.912	0.137	0.137	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.034	0.007	13.300	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.016	0.021	16.148	0.096	0.096	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.035	-0.045	7.225	-0.205	-0.205	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.906	-0.973	13.963	-0.484	-0.484	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.009	10.786	-0.152	-0.152	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.045	-0.016	12.267	0.055	0.055	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.909	-0.968	14.926	0.032	0.032	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.843	0.917	12.883	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.003	10.758	0.166	0.166	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.053	0.037	13.413	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.031	-0.020	13.666	0.053	0.053	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.012	0.003	10.473	0.099	0.099	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.010	11.019	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.006	0.011	10.070	0.257	0.257	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.018	0.003	7.609	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.030	0.007	8.623	0.219	0.219	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.045	-0.022	10.654	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.010	-0.001	11.599	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.033	-0.027	7.776	-0.453	-0.453	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.123	0.071	5.505	0.460	0.460	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.037	0.011	6.590	0.715	0.715	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.083	-0.040	7.768	-0.069	-0.069	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.036	0.011	2.813	0.137	-0.670	3.427	-0.394	-2.227	0.003
34	A	39	CYS	0	-0.010	0.029	5.220	-0.449	-0.393	-0.001	-0.007	-0.048	0.000
35	A	40	ALA	0	0.020	0.016	5.950	0.646	0.712	-0.001	-0.001	-0.064	0.000
36	A	41	ALA	0	0.000	-0.007	8.127	-0.381	-0.381	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.024	-0.006	10.361	0.155	0.155	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.723	-0.857	11.670	0.330	0.330	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.025	-0.046	13.409	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.952	16.001	-0.084	-0.084	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.014	-0.012	14.006	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.011	16.526	0.014	0.014	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.003	0.011	13.080	0.049	0.049	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.941	0.967	10.658	-1.076	-1.076	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.006	7.143	0.102	0.102	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.006	-0.002	2.974	-0.565	-0.618	1.610	-0.483	-1.073	0.001
47	A	52	VAL	0	-0.008	-0.006	3.959	-0.543	0.106	0.137	-0.200	-0.585	-0.002
48	A	53	LYS	1	0.920	0.977	2.800	7.874	11.399	2.051	-1.362	-4.213	0.011
49	A	54	LYS	1	0.882	0.974	4.372	-0.908	-0.754	0.005	-0.019	-0.140	0.000
50	A	55	LEU	0	-0.018	-0.026	5.112	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.011	-0.021	8.475	0.710	0.710	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.879	0.940	11.514	0.909	0.909	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.075	0.051	10.703	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.057	0.015	12.274	-0.183	-0.183	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.016	-0.001	15.158	0.411	0.411	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.041	0.011	15.700	0.125	0.125	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.087	0.033	15.525	-0.194	-0.194	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.021	0.006	12.246	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.123	-0.047	11.163	-0.302	-0.302	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.071	0.037	10.504	-0.592	-0.592	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.868	0.951	10.387	1.117	1.117	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.905	0.957	6.220	3.457	3.457	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.021	-0.021	6.147	-1.894	-1.894	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.040	0.029	7.638	-0.837	-0.837	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.799	0.874	4.409	2.786	2.942	-0.001	-0.006	-0.150	0.000
66	A	71	GLU	-1	-0.816	-0.883	1.766	-63.963	-69.997	25.313	-10.277	-9.003	-0.126
67	A	72	LEU	0	-0.014	-0.008	4.151	0.247	0.341	0.000	-0.009	-0.084	0.000
68	A	73	ARG	1	0.873	0.937	7.331	2.444	2.444	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.007	-0.002	2.210	-2.815	-0.627	3.017	-1.066	-4.139	0.006
70	A	75	LEU	0	0.008	0.003	2.433	-1.347	1.497	2.740	-1.093	-4.491	0.003
71	A	76	LYS	1	0.765	0.858	5.751	2.744	2.744	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.051	-0.024	6.583	0.261	0.261	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.097	-0.028	2.340	-0.350	0.043	1.976	-0.409	-1.960	-0.001
74	A	79	LYS	1	0.946	0.968	5.775	0.073	0.073	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.094	0.055	7.234	0.103	0.103	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.816	-0.876	8.572	1.302	1.302	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.003	-0.007	8.600	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	-0.008	2.851	-0.460	0.387	0.400	-0.188	-1.058	0.000
79	A	84	ILE	0	-0.059	-0.021	2.216	-5.416	-2.136	4.687	-1.651	-6.316	0.016
80	A	85	GLY	0	0.056	0.030	4.997	-1.046	-0.898	-0.001	-0.006	-0.141	0.000
81	A	86	LEU	0	-0.041	-0.027	4.676	0.049	0.194	-0.001	-0.007	-0.138	0.000
82	A	87	LEU	0	0.010	-0.006	6.960	0.131	0.131	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.855	-0.932	7.458	-0.637	-0.637	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.015	6.840	-0.608	-0.608	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.020	-0.002	8.602	0.346	0.346	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.005	-0.020	10.499	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.001	13.318	0.122	0.122	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.035	0.009	16.226	0.101	0.101	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.977	0.973	18.436	0.509	0.509	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.040	-0.005	21.215	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.050	0.022	19.049	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.968	20.820	-0.794	-0.794	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.961	-0.986	21.377	-0.643	-0.643	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.077	-0.022	12.725	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.029	-0.046	16.280	-0.173	-0.173	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.921	-0.936	12.403	-1.447	-1.447	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.028	0.003	7.324	0.056	0.056	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.015	6.798	-0.132	-0.132	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.001	0.001	2.313	-1.517	-0.401	1.051	-0.425	-1.742	-0.001
100	A	105	VAL	0	0.011	0.000	3.382	-0.198	0.891	0.029	-0.547	-0.572	-0.005
101	A	106	THR	0	0.027	0.011	3.058	-1.065	-0.560	1.131	-0.303	-1.332	0.000
102	A	107	HIS	0	0.051	0.018	5.598	0.308	0.308	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.040	-0.017	6.247	0.706	0.706	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.025	0.018	7.653	-0.552	-0.552	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.027	-0.022	9.100	0.148	0.148	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.014	0.002	10.721	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.783	-0.857	8.457	1.700	1.700	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.082	0.022	10.086	-0.253	-0.253	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.062	0.013	11.680	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.097	-0.067	11.921	-0.283	-0.283	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.010	0.012	14.285	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.029	0.011	16.679	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.856	0.915	17.670	-0.790	-0.790	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.058	-0.026	19.906	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.029	0.018	19.302	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.795	0.938	22.436	-0.594	-0.594	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.069	0.053	18.754	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.000	-0.019	23.178	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.775	-0.887	23.065	0.551	0.551	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.835	-0.877	22.416	0.643	0.643	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.058	0.031	20.251	0.077	0.077	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.052	-0.025	18.482	0.082	0.082	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.032	-0.016	17.600	0.070	0.070	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.097	0.054	17.212	0.054	0.054	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	-0.008	14.431	0.103	0.103	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.035	12.863	0.147	0.147	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.034	-0.024	12.977	0.097	0.097	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.052	0.021	11.392	0.125	0.125	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.054	-0.016	7.808	0.159	0.159	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.014	-0.019	8.329	0.093	0.093	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.800	0.882	10.562	-1.000	-1.000	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.014	0.003	6.868	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.035	-0.031	5.311	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.871	0.930	7.190	-0.717	-0.717	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.036	5.410	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.008	0.007	2.455	-1.740	-0.510	1.589	-0.368	-2.451	-0.003
137	A	142	HIS	0	-0.096	-0.070	5.202	-0.299	-0.231	-0.001	-0.002	-0.066	0.000
138	A	143	SER	0	-0.061	-0.021	8.024	-0.165	-0.165	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.006	0.005	6.892	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.955	-0.983	8.936	0.093	0.093	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.057	-0.008	2.898	-0.726	-0.035	0.192	-0.141	-0.742	0.000
142	A	147	ILE	0	-0.056	-0.038	5.635	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.041	-0.040	2.456	-2.261	-1.040	3.722	-1.078	-3.865	0.000
144	A	149	ARG	1	0.887	0.927	3.567	-0.922	-0.917	0.004	0.218	-0.227	0.000
145	A	150	ASP	-1	-0.879	-0.936	5.407	-0.276	-0.276	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.024	0.015	5.213	0.207	0.207	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.817	0.884	7.357	-0.934	-0.934	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.035	0.015	8.922	0.358	0.358	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.002	-0.019	9.836	0.227	0.227	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.030	-0.034	5.182	-0.207	-0.207	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.004	0.008	5.749	1.081	1.081	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.007	6.506	-0.433	-0.433	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.011	-0.005	8.539	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.047	-0.035	12.104	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.985	-1.004	14.096	0.805	0.805	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.882	-0.922	17.466	0.803	0.803	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.111	-0.085	16.619	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.838	-0.884	14.208	1.186	1.186	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.036	-0.023	8.567	0.185	0.185	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.865	0.935	6.689	-2.458	-2.458	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.007	-0.010	2.478	-0.341	-0.090	1.236	-0.220	-1.266	0.000
162	A	167	LEU	0	-0.017	-0.001	2.314	-3.291	0.089	3.652	-2.213	-4.819	0.011
163	A	168	ASP	-1	-0.757	-0.872	1.927	-14.180	-11.909	10.333	-3.838	-8.765	0.026
164	A	169	PHE	0	-0.022	-0.007	2.339	-14.345	-10.268	5.920	-3.123	-6.874	-0.011
165	A	170	GLY	0	-0.003	0.004	3.245	-1.129	-1.350	-0.002	0.629	-0.406	0.000
166	A	171	LEU	0	-0.049	-0.045	5.455	1.141	1.141	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.011	0.008	8.594	0.546	0.546	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.833	0.908	6.618	-0.890	-0.890	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.071	-0.030	5.208	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.016	-0.013	10.500	0.056	0.056	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.829	-0.911	11.974	0.250	0.250	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.726	-0.813	10.633	0.729	0.729	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.888	-0.918	13.730	0.094	0.094	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.097	-0.045	16.781	0.019	0.019	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.043	-0.040	15.093	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.038	-0.024	14.420	0.052	0.052	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.037	-0.012	15.370	0.047	0.047	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.007	-0.004	14.352	0.040	0.040	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.049	0.038	14.808	0.011	0.011	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.030	0.017	11.305	0.080	0.080	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.725	0.845	13.368	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.048	-0.023	15.906	0.035	0.035	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.013	-0.047	12.284	0.019	0.019	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.897	0.960	11.500	0.052	0.052	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.025	12.951	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.047	0.012	14.893	-0.069	-0.069	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.788	-0.882	15.794	0.299	0.299	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.031	0.010	11.223	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.124	-0.042	15.582	-0.096	-0.096	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.016	0.006	18.050	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.004	-0.004	16.836	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.002	0.006	18.340	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.043	-0.017	16.738	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.020	-0.015	15.910	0.024	0.024	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.056	-0.017	12.279	0.017	0.017	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.145	0.123	13.099	0.021	0.021	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.113	0.026	9.345	0.066	0.066	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.045	-0.052	9.885	0.125	0.125	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.055	-0.031	9.386	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.711	-0.840	6.054	1.954	1.954	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.001	0.000	9.256	0.049	0.049	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.004	0.006	12.334	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.012	-0.039	10.284	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.001	0.003	10.316	0.019	0.019	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.054	0.025	12.618	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.042	14.966	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.003	0.007	10.406	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.028	14.911	-0.029	-0.029	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.014	0.004	17.155	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.852	-0.893	17.449	0.682	0.682	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.069	-0.035	15.443	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.015	0.007	19.499	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.059	-0.018	22.678	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.012	-0.017	22.456	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.913	0.934	23.046	-0.360	-0.360	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.042	0.033	18.688	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.003	0.011	19.816	-0.044	-0.044	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.009	-0.013	19.066	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.040	0.015	20.568	0.000	0.000	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	0.015	21.574	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.007	-0.026	22.620	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.837	-0.923	22.684	0.006	0.006	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.040	-0.045	19.537	0.034	0.034	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.031	0.010	22.273	0.027	0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.872	-0.927	25.164	0.161	0.161	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.027	0.009	18.926	0.008	0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.037	0.004	20.452	0.031	0.031	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.917	0.965	23.282	-0.069	-0.069	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.031	-0.014	23.981	0.007	0.007	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.031	0.022	19.185	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.012	-0.016	23.403	0.007	0.007	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.901	0.960	26.327	-0.176	-0.176	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.026	0.037	23.308	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.003	-0.009	22.543	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.014	0.010	25.985	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.030	-0.018	27.198	0.002	0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.009	-0.015	26.220	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.044	0.033	28.249	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.034	-0.002	30.341	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.875	-0.933	29.245	0.095	0.095	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.043	0.026	23.985	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.005	-0.004	27.425	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.818	0.895	29.813	-0.096	-0.096	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.834	0.943	23.256	-0.161	-0.161	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.051	-0.007	25.676	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.016	0.011	26.814	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.044	0.022	27.783	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.902	-0.987	29.472	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.058	0.036	30.287	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.004	-0.004	26.668	0.007	0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.898	0.953	28.657	0.019	0.019	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.002	-0.014	30.761	0.008	0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.022	0.031	26.406	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.005	-0.019	25.982	0.011	0.011	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.084	-0.048	29.747	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.011	0.013	32.814	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.054	-0.018	27.993	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.002	-0.001	32.323	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.014	0.008	32.405	0.008	0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.032	-0.010	30.419	0.003	0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.009	0.014	31.862	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.885	0.954	27.003	-0.259	-0.259	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.038	-0.011	29.084	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.019	-0.018	29.395	0.018	0.018	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.081	0.026	22.802	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.020	0.024	28.251	0.014	0.014	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.028	-0.012	30.555	0.003	0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.017	27.029	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.037	-0.028	23.456	0.009	0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.009	-0.011	27.912	0.010	0.010	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.013	0.011	30.372	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.019	0.004	25.641	0.012	0.012	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.034	0.010	25.639	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.044	0.007	26.528	0.015	0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.001	0.005	25.018	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.027	22.437	0.018	0.018	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.014	-0.014	22.650	0.016	0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.780	-0.864	24.581	0.357	0.357	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.010	0.008	17.850	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.011	-0.010	18.999	0.014	0.014	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.947	-0.985	21.130	0.295	0.295	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.815	0.903	20.911	-0.373	-0.373	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.003	0.006	14.841	0.006	0.006	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.008	17.640	0.005	0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.010	0.002	19.729	-0.052	-0.052	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.018	-0.018	19.852	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.855	-0.948	20.590	0.196	0.196	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.062	0.028	16.359	0.004	0.004	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.902	-0.941	17.621	0.222	0.222	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.811	0.896	20.143	-0.209	-0.209	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.742	0.882	14.494	-0.448	-0.448	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.017	16.621	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.032	-0.007	14.321	0.060	0.060	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.075	0.029	10.848	-0.018	-0.018	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.025	0.009	12.983	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.014	-0.010	15.511	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.008	-0.016	15.326	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	0.000	13.138	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.038	17.090	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.092	-0.052	19.923	-0.026	-0.026	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.018	-0.006	21.771	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.091	-0.063	19.489	0.007	0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.024	0.001	16.854	0.026	0.026	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	0.008	20.956	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.059	-0.034	23.739	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.062	-0.079	18.727	0.027	0.027	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.117	-0.074	18.623	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.808	-0.903	19.266	0.431	0.431	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.037	19.242	0.030	0.030	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.987	19.581	0.347	0.347	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.884	-0.937	17.226	0.677	0.677	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.771	-0.854	14.395	0.747	0.747	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.010	0.015	12.958	-0.046	-0.046	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.048	-0.038	10.995	0.099	0.099	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.007	-0.009	8.174	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.887	-0.936	10.272	0.039	0.039	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.035	-0.025	11.245	0.016	0.016	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.014	7.212	-0.114	-0.114	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.862	-0.923	10.921	-0.621	-0.621	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.013	-0.005	8.699	-0.339	-0.339	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.004	-0.009	12.148	-0.074	-0.074	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.023	-0.018	8.052	0.014	0.014	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.696	-0.840	8.653	-1.787	-1.787	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.108	-0.039	12.894	0.024	0.024	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.937	0.977	15.763	0.907	0.907	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.924	-0.954	16.267	-0.964	-0.964	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.032	-0.024	16.503	0.073	0.073	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.015	-0.025	18.723	-0.057	-0.057	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.018	17.209	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.843	-0.934	17.693	-1.162	-1.162	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.856	-0.902	19.207	-0.907	-0.907	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.009	-0.006	13.231	-0.146	-0.146	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.898	0.966	14.654	1.036	1.036	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.031	-0.002	16.366	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.018	0.007	14.911	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.043	-0.029	11.196	-0.302	-0.302	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.005	13.565	-0.064	-0.064	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.857	-0.926	15.779	-1.044	-1.044	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.922	-0.957	12.310	-1.539	-1.539	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.016	0.006	10.974	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.015	13.002	0.196	0.196	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.046	-0.023	16.254	0.120	0.120	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.049	-0.013	10.013	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.006	14.003	0.115	0.115	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.039	12.906	-0.019	-0.019	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.949	11.956	0.228	0.228	0.000	0.000	0.000	0.000

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