FMO DATABASE

FMODB ID: P31LP

Calculation Name: 1KV1-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: 1KV1

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	-5718883.640813
FMO2-HF: Nuclear repulsion	5578598.11065
FMO2-HF: Total energy	-140285.530163
FMO2-MP2: Total energy	-140694.149785

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.
-104.695	-78.186	56.771	-25.779	-57.504	0.075

Interactive mode: IFIE and PIEDA for fragment #347(A:391:BMU)

Summations of interaction energy for fragment #347(A:391: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.
-104.695	-78.186	56.771	-25.779	-57.504	-0.075

Interaction energy analysis for fragmet #347(A:391:BMU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.065

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	0.855	0.902	17.011	0.274	0.274	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.014	0.022	19.979	-0.056	-0.056	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.014	0.008	14.306	0.060	0.060	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.066	-0.038	16.156	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.927	0.964	17.598	0.160	0.160	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.020	0.006	16.347	0.039	0.039	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.923	-0.951	17.526	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.029	-0.003	13.476	0.054	0.054	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.002	0.004	15.357	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.907	0.923	15.176	0.093	0.093	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.058	-0.013	12.230	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.043	0.041	15.494	0.106	0.106	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.027	-0.058	7.458	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.880	-0.970	14.104	-0.484	-0.484	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.016	11.194	-0.118	-0.118	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.008	13.006	0.041	0.041	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.803	-0.902	15.529	0.083	0.083	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.783	0.876	13.473	-0.215	-0.215	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.073	-0.062	11.429	0.156	0.156	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	-0.003	14.239	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.011	-0.016	14.236	0.079	0.079	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.024	11.082	0.127	0.127	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.023	-0.013	11.343	-0.189	-0.189	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.007	-0.013	10.385	0.313	0.313	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.009	0.000	7.309	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.046	0.033	9.192	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.052	-0.037	8.382	0.176	0.176	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.127	0.051	8.692	0.098	0.098	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.047	-0.003	9.634	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.014	-0.033	6.055	-0.264	-0.264	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.006	-0.005	7.895	-0.858	-0.858	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.004	0.026	8.248	0.363	0.363	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.044	0.002	3.374	-0.655	0.034	0.462	-0.207	-0.944	0.001
34	A	39	CYS	0	-0.040	-0.003	5.900	-0.712	-0.689	-0.001	-0.005	-0.017	0.000
35	A	40	ALA	0	0.010	0.021	7.273	0.358	0.358	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.004	-0.011	8.663	-0.375	-0.375	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.007	0.032	10.970	0.127	0.127	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.698	-0.817	12.470	0.419	0.419	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.005	-0.012	14.321	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.958	16.830	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.014	-0.029	14.705	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.038	-0.007	17.358	0.019	0.019	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.009	12.836	0.066	0.066	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.983	11.440	-1.200	-1.200	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.017	8.214	0.138	0.138	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	0.000	3.754	-0.451	-0.116	0.073	-0.084	-0.324	0.000
47	A	52	VAL	0	0.010	0.007	5.134	-0.114	0.023	0.000	-0.014	-0.123	0.000
48	A	53	LYS	1	0.939	0.981	2.873	5.683	8.434	1.247	-0.969	-3.030	0.009
49	A	54	LYS	1	0.930	0.996	4.705	-0.886	-0.800	0.000	-0.015	-0.071	0.000
50	A	55	LEU	0	-0.036	-0.025	5.218	0.058	0.058	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.011	-0.015	8.574	0.631	0.631	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.880	0.951	11.764	1.365	1.365	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.035	0.028	11.184	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.074	0.014	12.262	-0.278	-0.278	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.018	0.024	15.052	0.369	0.369	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.010	-0.012	15.717	0.112	0.112	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.054	15.266	-0.194	-0.194	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.004	0.002	11.259	-0.226	-0.226	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.094	-0.047	10.799	-0.376	-0.376	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.068	0.046	10.526	-0.614	-0.614	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.931	0.989	10.159	1.300	1.300	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.901	0.952	5.859	4.163	4.163	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.018	-0.011	6.106	-2.112	-2.112	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.042	0.031	8.047	-0.693	-0.693	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.759	0.828	4.120	3.614	3.870	0.000	-0.017	-0.238	0.000
66	A	71	GLU	-1	-0.830	-0.897	1.748	-64.793	-70.487	24.726	-10.537	-8.495	-0.120
67	A	72	LEU	0	-0.016	-0.019	4.430	-0.095	0.071	-0.001	-0.014	-0.151	0.000
68	A	73	ARG	1	0.861	0.914	7.275	2.648	2.648	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.011	0.006	2.508	-3.261	-0.153	1.698	-1.074	-3.732	0.009
70	A	75	LEU	0	0.014	0.004	2.117	-1.199	0.916	4.611	-1.370	-5.356	0.003
71	A	76	LYS	1	0.795	0.894	5.300	2.662	2.770	-0.001	-0.002	-0.106	0.000
72	A	77	HIS	0	-0.038	-0.012	6.039	0.303	0.303	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.110	-0.036	2.123	0.263	-0.995	4.777	-0.755	-2.764	-0.002
74	A	79	LYS	1	0.933	0.961	5.574	0.132	0.132	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.042	7.276	0.065	0.065	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.811	-0.902	8.744	1.235	1.235	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.050	-0.020	8.663	0.074	0.074	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.010	3.076	-0.447	0.365	0.204	-0.170	-0.847	0.000
79	A	84	ILE	0	-0.050	-0.014	2.467	-5.743	-1.497	2.794	-1.507	-5.533	0.014
80	A	85	GLY	0	0.068	0.028	4.451	-1.144	-0.902	-0.001	-0.021	-0.221	0.000
81	A	86	LEU	0	-0.066	-0.036	5.125	0.344	0.344	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.002	0.009	7.484	0.103	0.103	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.847	-0.923	8.105	-0.507	-0.507	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.019	0.002	7.653	-0.320	-0.320	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.000	0.002	9.301	0.206	0.206	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.020	-0.044	11.109	-0.182	-0.182	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	0.003	13.817	0.103	0.103	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.003	0.032	16.794	0.084	0.084	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.940	0.959	18.882	0.469	0.469	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.013	-0.012	21.422	0.037	0.037	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.069	0.025	19.480	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.902	-0.954	21.042	-0.745	-0.745	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.973	-0.982	21.817	-0.565	-0.565	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.081	-0.027	12.878	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.050	-0.046	16.066	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.921	-0.948	12.901	-1.379	-1.379	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.004	7.583	0.088	0.088	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.025	0.011	7.339	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.001	0.003	2.674	-1.325	-0.354	0.285	-0.232	-1.024	-0.001
100	A	105	VAL	0	0.021	0.016	4.677	1.138	1.341	-0.001	-0.014	-0.188	0.000
101	A	106	THR	0	0.014	0.002	3.358	-0.920	-0.307	0.596	-0.216	-0.993	0.000
102	A	107	HIS	0	0.086	0.031	5.956	0.194	0.194	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.063	-0.027	6.504	0.917	0.917	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.002	0.005	7.206	-0.434	-0.434	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.001	-0.003	8.483	-0.423	-0.423	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.027	0.000	9.949	0.017	0.017	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.773	-0.871	9.232	1.693	1.693	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.032	-0.031	10.347	-0.216	-0.216	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.076	-0.036	12.748	-0.207	-0.207	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.033	-0.029	13.221	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.012	0.000	14.661	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.031	0.025	17.315	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.944	0.989	20.751	-0.533	-0.533	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.014	-0.031	24.130	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.062	-0.036	26.650	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.942	0.986	24.660	-0.426	-0.426	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.018	0.015	19.154	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.028	-0.014	23.590	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.808	-0.933	23.310	0.538	0.538	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.882	-0.946	22.875	0.638	0.638	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.109	0.048	20.103	0.012	0.012	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.032	-0.001	18.534	0.082	0.082	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.028	17.800	0.051	0.051	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.074	0.052	17.519	0.022	0.022	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.006	-0.032	14.627	0.078	0.078	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.027	13.089	0.127	0.127	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.014	0.000	13.188	0.069	0.069	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.033	-0.001	11.401	0.114	0.114	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.029	0.002	8.232	0.112	0.112	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.010	-0.009	8.567	0.051	0.051	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.822	0.918	10.934	-0.965	-0.965	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.002	7.044	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.049	-0.051	5.792	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.853	0.912	7.576	-0.632	-0.632	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.058	0.038	5.418	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.021	0.030	2.540	-1.062	-0.307	0.904	-0.246	-1.414	-0.001
137	A	142	HIS	0	-0.113	-0.066	5.607	-0.165	-0.165	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.101	-0.048	7.966	-0.155	-0.155	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.001	7.208	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.929	-0.962	9.237	0.039	0.039	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.067	-0.019	2.814	-0.643	0.023	0.206	-0.140	-0.732	0.000
142	A	147	ILE	0	-0.044	-0.034	5.821	0.051	0.051	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.002	-0.018	2.801	-2.437	-0.502	0.452	-0.515	-1.872	-0.002
144	A	149	ARG	1	0.855	0.912	4.126	-0.938	-0.817	0.000	0.001	-0.122	0.000
145	A	150	ASP	-1	-0.874	-0.927	6.009	-0.703	-0.703	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.042	0.022	5.621	0.181	0.181	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.853	0.918	7.925	-0.770	-0.770	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.051	0.028	9.311	0.352	0.352	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.090	0.031	9.124	0.125	0.125	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.113	-0.047	5.382	0.025	0.025	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.020	-0.008	5.930	0.959	0.959	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.013	0.005	6.454	-0.366	-0.366	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.026	0.010	8.551	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.014	-0.001	12.073	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.986	-1.022	13.717	0.884	0.884	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.927	-0.954	16.794	0.846	0.846	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.114	-0.048	16.838	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.833	-0.878	13.840	1.322	1.322	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.037	-0.031	8.533	0.186	0.186	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.884	0.952	6.647	-3.370	-3.370	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.032	-0.016	2.634	-0.319	0.255	0.601	-0.161	-1.015	0.001
162	A	167	LEU	0	-0.026	-0.010	2.190	-2.432	0.959	3.050	-2.137	-4.304	0.009
163	A	168	ASP	-1	-0.878	-0.957	2.050	-15.011	-11.073	7.570	-3.060	-8.448	0.017
164	A	169	PHE	0	0.032	0.026	2.332	-13.172	-8.640	2.511	-2.237	-4.806	-0.012
165	A	170	GLY	0	-0.047	-0.023	3.807	-1.993	-1.807	0.001	0.024	-0.210	0.000
166	A	171	LEU	0	-0.039	-0.058	4.067	-0.181	0.321	0.008	-0.085	-0.424	0.000
167	A	172	ALA	0	0.038	0.021	7.275	0.013	0.013	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.842	0.955	6.855	1.733	1.733	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.031	0.014	11.431	0.068	0.068	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.041	-0.032	10.053	0.174	0.174	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.839	-0.915	12.408	0.478	0.478	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.933	-0.974	15.171	-0.347	-0.347	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.911	-0.953	15.544	-0.154	-0.154	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.024	-0.010	16.389	0.064	0.064	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.123	-0.058	18.692	0.015	0.015	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	0.022	19.170	0.011	0.011	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.058	-0.039	19.011	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.062	0.061	12.540	0.061	0.061	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.054	-0.031	15.394	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.000	-0.016	10.819	0.025	0.025	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.873	0.927	13.788	0.065	0.065	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.005	0.005	16.562	0.020	0.020	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.021	-0.055	12.911	0.024	0.024	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.932	0.976	10.156	0.186	0.186	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.063	0.034	13.827	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.055	0.026	15.791	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.836	-0.897	16.429	0.205	0.205	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	-0.012	12.208	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.106	-0.033	16.208	-0.066	-0.066	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.048	-0.038	18.771	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.016	-0.005	18.541	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.014	0.005	18.409	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.023	14.699	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.021	-0.011	17.594	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.019	0.009	11.310	0.038	0.038	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.104	0.068	13.989	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.097	0.019	9.746	0.019	0.019	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.056	-0.030	10.448	0.108	0.108	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.016	-0.015	9.797	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.688	-0.819	6.746	1.602	1.602	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.011	0.004	9.912	0.048	0.048	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.016	0.019	12.820	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.004	-0.002	10.738	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.013	10.661	0.013	0.013	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.033	0.009	12.877	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.104	-0.053	15.321	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.005	10.741	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.016	0.005	15.167	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.012	-0.010	17.381	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.839	-0.892	17.336	0.672	0.672	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.003	0.020	15.844	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.007	0.001	20.016	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.066	-0.022	22.793	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.007	-0.012	22.697	-0.033	-0.033	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.896	0.934	23.140	-0.340	-0.340	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.045	0.032	19.194	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	0.005	20.343	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.024	-0.011	19.656	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.035	0.028	20.935	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.025	0.009	22.035	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.003	-0.030	22.711	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.841	-0.905	22.141	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.018	-0.019	17.263	0.027	0.027	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.042	0.000	22.021	0.018	0.018	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.879	-0.972	25.581	0.121	0.121	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.042	0.012	19.566	0.014	0.014	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.012	0.009	22.804	0.030	0.030	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.917	0.979	23.891	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.034	-0.018	24.250	0.014	0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.018	0.015	19.884	0.015	0.015	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.013	-0.005	24.043	0.011	0.011	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.911	0.963	26.952	-0.165	-0.165	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.006	0.001	24.214	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.019	23.168	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.020	0.014	26.574	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.053	-0.038	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	-0.012	26.881	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.034	0.028	29.145	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.008	31.481	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.923	-0.978	28.529	0.102	0.102	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.021	24.306	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.003	0.000	27.563	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.961	29.895	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.806	0.897	24.457	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.020	0.013	25.204	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.009	0.007	25.655	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.047	0.016	25.830	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.866	-0.941	27.708	-0.065	-0.065	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.001	-0.005	28.008	0.012	0.012	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.031	0.008	25.655	0.011	0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.880	0.949	27.600	0.064	0.064	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.005	-0.006	29.982	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.040	0.028	27.987	0.012	0.012	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	-0.006	26.106	0.012	0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.052	-0.035	30.106	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.043	-0.010	33.408	0.003	0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.062	-0.017	29.702	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.011	34.125	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.001	-0.001	34.519	0.008	0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.019	0.016	31.521	0.005	0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.024	0.014	32.551	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.975	0.998	27.107	-0.236	-0.236	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.049	-0.013	30.068	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.002	0.001	30.688	0.008	0.008	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.027	0.009	23.622	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.059	0.029	28.915	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.080	-0.046	31.196	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	0.000	-0.006	26.940	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.049	-0.019	23.209	0.012	0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.016	-0.017	28.358	0.003	0.003	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.001	0.017	31.697	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.015	0.018	26.282	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.032	0.024	25.882	-0.043	-0.043	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.000	27.095	0.009	0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.000	25.459	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.043	0.019	22.991	0.016	0.016	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.041	-0.021	23.071	0.016	0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.773	-0.852	25.262	0.323	0.323	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.006	17.926	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	0.002	19.686	0.012	0.012	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.968	-0.988	21.665	0.273	0.273	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.826	0.907	21.429	-0.342	-0.342	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.005	0.013	15.021	0.007	0.007	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.024	-0.012	18.263	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.016	0.019	20.388	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.004	20.622	0.012	0.012	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.833	-0.933	21.396	0.137	0.137	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.027	0.022	17.380	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.859	-0.906	18.521	0.148	0.148	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.779	0.887	21.043	-0.150	-0.150	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.731	0.868	15.689	-0.356	-0.356	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.023	16.873	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	-0.001	14.596	0.052	0.052	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.078	0.027	11.116	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.003	13.216	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.004	-0.010	15.501	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.009	-0.010	15.663	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.020	0.001	13.490	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.031	17.287	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.104	-0.059	20.314	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.002	22.205	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.060	-0.034	19.919	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	-0.001	17.059	0.034	0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.003	0.011	21.178	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.089	-0.042	23.697	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.026	-0.030	19.164	0.025	0.025	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.131	-0.068	18.840	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.799	-0.900	19.587	0.409	0.409	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.093	-0.047	19.451	0.027	0.027	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.959	-0.962	19.787	0.303	0.303	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.921	-0.955	17.718	0.647	0.647	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.871	14.532	0.687	0.687	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.024	0.027	12.168	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.015	-0.021	11.387	0.084	0.084	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.007	-0.014	8.123	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.937	10.221	0.001	0.001	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.035	-0.030	10.953	0.007	0.007	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.020	0.008	7.114	-0.285	-0.285	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.831	-0.874	10.460	-0.747	-0.747	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.061	0.019	8.780	-0.168	-0.168	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.030	-0.049	11.577	-0.054	-0.054	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.025	-0.019	7.969	0.037	0.037	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.738	-0.822	8.072	-2.127	-2.127	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.094	-0.040	12.271	0.023	0.023	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.927	0.968	15.253	0.982	0.982	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.939	-0.964	15.905	-1.110	-1.110	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.050	-0.026	16.280	0.082	0.082	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	0.000	18.309	-0.064	-0.064	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.017	-0.018	17.239	-0.119	-0.119	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.861	-0.941	17.604	-1.175	-1.175	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.844	-0.911	19.123	-0.990	-0.990	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.000	-0.005	13.092	-0.167	-0.167	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.895	0.979	14.353	1.031	1.031	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.019	-0.004	16.393	-0.038	-0.038	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.011	0.004	14.531	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.036	-0.037	11.267	-0.300	-0.300	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.006	13.438	-0.065	-0.065	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.883	-0.939	15.849	-1.038	-1.038	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.969	12.191	-1.650	-1.650	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.020	-0.006	10.993	0.009	0.009	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.037	-0.012	13.115	0.204	0.204	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.059	-0.028	16.269	0.129	0.129	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.030	0.000	10.662	0.010	0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.009	14.385	0.125	0.125	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.100	-0.044	13.633	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.901	-0.941	12.655	0.259	0.259	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:391:BMU)