FMO DATABASE

FMODB ID: P5JZX

Calculation Name: 1KV1-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: 1KV1

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

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. 1.20170327

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	-5720273.082207
FMO2-HF: Nuclear repulsion	5579987.607202
FMO2-HF: Total energy	-140285.475004
FMO2-MP2: Total energy	-140694.491249

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.
-101.826	-74.784	53.424	-24.234	-56.237	0.070

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.
-101.826	-74.784	53.424	-24.234	-56.237	-0.07

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 : -0.069 / q_NPA : -0.052

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	0.852	0.897	16.993	0.262	0.262	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.015	0.026	19.958	-0.056	-0.056	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.017	0.008	14.287	0.059	0.059	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.078	-0.046	16.118	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.944	0.973	17.580	0.151	0.151	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.033	0.015	16.179	0.038	0.038	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.930	-0.952	17.526	-0.098	-0.098	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.050	-0.014	13.470	0.056	0.056	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.005	0.002	15.357	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.910	0.894	15.263	0.134	0.134	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.055	-0.012	12.225	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.071	0.054	15.494	0.103	0.103	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.047	-0.054	7.399	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.876	-0.969	14.068	-0.457	-0.457	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.013	11.165	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.022	-0.009	13.004	0.037	0.037	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.802	-0.902	15.510	0.093	0.093	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.773	0.867	13.491	-0.220	-0.220	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.067	-0.056	11.411	0.155	0.155	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.000	14.239	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.014	14.236	0.081	0.081	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.016	0.022	11.079	0.126	0.126	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.018	-0.012	11.293	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.010	-0.007	10.385	0.313	0.313	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.003	0.005	7.303	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.042	0.031	9.202	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.032	-0.030	8.382	0.171	0.171	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.063	0.035	8.640	0.083	0.083	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.018	0.016	9.617	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.061	-0.056	6.032	-0.403	-0.403	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.043	0.022	7.896	-0.818	-0.818	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.060	-0.008	8.237	0.414	0.414	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.048	0.002	3.401	-0.636	0.060	0.468	-0.212	-0.952	0.001
34	A	39	CYS	0	-0.033	-0.006	5.900	-0.693	-0.670	-0.001	-0.004	-0.018	0.000
35	A	40	ALA	0	0.015	0.025	7.273	0.365	0.365	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.002	-0.013	8.663	-0.369	-0.369	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.005	0.036	10.970	0.124	0.124	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.698	-0.809	12.454	0.419	0.419	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.003	-0.012	14.321	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.902	0.954	16.786	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.012	-0.030	14.660	0.002	0.002	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.039	-0.005	17.452	0.020	0.020	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.022	0.011	12.818	0.065	0.065	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.983	11.432	-1.167	-1.167	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	-0.020	8.214	0.134	0.134	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	-0.002	3.761	-0.474	-0.132	0.076	-0.088	-0.331	0.000
47	A	52	VAL	0	0.015	0.012	5.134	-0.103	0.034	0.000	-0.014	-0.123	0.000
48	A	53	LYS	1	0.939	0.982	2.838	5.046	7.869	1.295	-1.022	-3.096	0.010
49	A	54	LYS	1	0.904	0.966	4.692	-0.935	-0.847	0.000	-0.015	-0.072	0.000
50	A	55	LEU	0	-0.035	-0.028	5.186	0.093	0.093	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.038	0.001	8.560	0.477	0.477	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.886	0.956	11.754	1.307	1.307	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.031	0.023	11.167	-0.173	-0.173	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.011	12.307	-0.258	-0.258	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.014	0.023	14.991	0.366	0.366	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.012	-0.011	15.597	0.108	0.108	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.112	0.056	15.279	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.004	11.222	-0.224	-0.224	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.089	-0.045	10.766	-0.371	-0.371	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.069	0.051	10.425	-0.617	-0.617	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.921	0.985	10.226	1.270	1.270	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.902	0.950	5.795	3.980	3.980	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.016	-0.007	6.041	-2.066	-2.066	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.043	0.034	7.947	-0.671	-0.671	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.749	0.815	4.253	3.585	3.826	-0.001	-0.013	-0.227	0.000
66	A	71	GLU	-1	-0.836	-0.913	1.794	-61.963	-66.387	22.088	-9.243	-8.421	-0.113
67	A	72	LEU	0	-0.016	-0.017	4.329	-0.132	0.033	0.000	-0.014	-0.151	0.000
68	A	73	ARG	1	0.854	0.898	7.339	2.616	2.616	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.011	0.004	2.641	-3.267	-0.114	1.568	-1.061	-3.660	0.010
70	A	75	LEU	0	0.014	0.005	2.105	-1.272	0.751	4.707	-1.394	-5.336	0.003
71	A	76	LYS	1	0.784	0.882	5.303	2.647	2.756	-0.001	-0.002	-0.107	0.000
72	A	77	HIS	0	-0.043	-0.015	6.037	0.307	0.307	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.110	-0.034	2.117	0.278	-1.028	4.837	-0.762	-2.770	-0.002
74	A	79	LYS	1	0.941	0.962	5.575	0.172	0.172	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.086	0.039	7.266	0.072	0.072	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.824	-0.907	8.743	1.184	1.184	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.047	-0.019	8.661	0.078	0.078	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.030	-0.012	3.054	-0.454	0.365	0.213	-0.172	-0.861	0.000
79	A	84	ILE	0	-0.050	-0.016	2.440	-5.683	-1.456	2.910	-1.540	-5.597	0.014
80	A	85	GLY	0	0.064	0.031	4.450	-1.137	-0.894	-0.001	-0.021	-0.222	0.000
81	A	86	LEU	0	-0.061	-0.037	5.096	0.345	0.345	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.001	0.007	7.469	0.101	0.101	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.852	-0.934	8.085	-0.482	-0.482	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.007	7.636	-0.309	-0.309	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.003	0.001	9.282	0.198	0.198	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.026	-0.047	11.089	-0.175	-0.175	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.004	13.799	0.099	0.099	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.005	0.030	16.775	0.080	0.080	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.960	18.863	0.456	0.456	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.019	-0.013	21.408	0.030	0.030	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.023	19.455	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.886	-0.950	21.021	-0.734	-0.734	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.973	-0.979	21.796	-0.544	-0.544	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.088	-0.028	12.855	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.050	-0.072	15.827	0.012	0.012	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.917	-0.921	12.896	-1.316	-1.316	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.007	7.561	0.078	0.078	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.026	0.013	7.332	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.001	0.002	2.666	-1.351	-0.348	0.315	-0.250	-1.068	-0.001
100	A	105	VAL	0	0.026	0.018	4.657	1.174	1.377	-0.001	-0.015	-0.188	0.000
101	A	106	THR	0	0.009	-0.002	3.375	-0.953	-0.350	0.611	-0.215	-0.999	0.000
102	A	107	HIS	0	0.090	0.034	5.949	0.230	0.230	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.063	-0.025	6.504	0.895	0.895	0.000	0.000	0.000	0.000
104	A	109	MET	0	0.004	0.005	7.215	-0.419	-0.419	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.005	-0.005	8.484	-0.408	-0.408	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.007	0.016	9.932	0.025	0.025	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.810	-0.857	9.208	1.571	1.571	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.004	-0.020	10.326	-0.205	-0.205	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.055	-0.024	12.682	-0.197	-0.197	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.095	-0.086	12.793	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.010	0.003	14.753	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.086	0.070	17.340	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.883	0.930	20.727	-0.747	-0.747	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.015	0.000	24.527	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.035	-0.015	25.449	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.800	0.861	24.905	-0.467	-0.467	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.048	0.031	19.146	0.015	0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.008	0.000	23.421	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.801	-0.925	23.262	0.520	0.520	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.874	-0.941	22.874	0.617	0.617	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.117	0.054	20.094	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.044	-0.002	18.532	0.083	0.083	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.029	-0.028	17.799	0.051	0.051	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.054	17.518	0.021	0.021	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.018	-0.042	14.638	0.080	0.080	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.030	-0.027	13.088	0.125	0.125	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.020	-0.004	13.188	0.067	0.067	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.035	-0.003	11.419	0.108	0.108	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.032	0.000	8.226	0.111	0.111	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.007	8.567	0.051	0.051	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.837	0.923	10.935	-0.925	-0.925	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.002	7.057	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.053	-0.054	5.781	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.848	0.897	7.577	-0.605	-0.605	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.064	0.043	5.413	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.023	0.028	2.528	-1.066	-0.321	0.925	-0.249	-1.421	-0.001
137	A	142	HIS	0	-0.114	-0.065	5.606	-0.167	-0.167	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.102	-0.045	7.967	-0.149	-0.149	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.012	0.000	7.192	-0.106	-0.106	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.929	-0.961	9.235	0.021	0.021	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.070	-0.021	2.795	-0.643	0.027	0.215	-0.143	-0.742	0.000
142	A	147	ILE	0	-0.045	-0.034	5.822	0.064	0.064	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.001	-0.021	2.862	-2.346	-0.421	0.449	-0.511	-1.862	-0.003
144	A	149	ARG	1	0.860	0.914	4.126	-0.918	-0.795	0.000	0.001	-0.124	0.000
145	A	150	ASP	-1	-0.870	-0.890	6.027	-0.679	-0.679	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.045	0.024	5.643	0.181	0.181	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.863	0.920	7.924	-0.781	-0.781	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.055	0.030	9.310	0.336	0.336	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.055	0.015	9.124	0.209	0.209	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.072	-0.025	5.350	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.022	-0.009	5.929	0.943	0.943	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.003	6.433	-0.380	-0.380	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.019	0.008	8.541	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.012	0.000	12.064	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.986	-1.023	13.711	0.857	0.857	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.925	-0.953	16.805	0.820	0.820	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.120	-0.051	16.805	-0.074	-0.074	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.820	-0.871	13.835	1.279	1.279	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.043	-0.035	8.596	0.182	0.182	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.892	0.956	6.633	-3.260	-3.260	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.034	-0.018	2.629	-0.326	0.245	0.614	-0.165	-1.021	0.001
162	A	167	LEU	0	-0.020	-0.009	2.176	-2.475	0.878	3.138	-2.167	-4.323	0.009
163	A	168	ASP	-1	-0.796	-0.868	2.055	-14.053	-10.577	7.599	-2.781	-8.294	0.020
164	A	169	PHE	0	0.011	0.019	2.714	-13.365	-8.569	1.402	-2.146	-4.052	-0.018
165	A	170	GLY	0	-0.014	-0.051	4.078	-2.218	-2.107	0.000	-0.012	-0.099	0.000
166	A	171	LEU	0	0.005	0.031	7.239	-0.190	-0.190	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.070	0.047	9.773	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.581	0.698	4.362	2.772	2.876	-0.001	-0.004	-0.100	0.000
169	A	174	HIS	0	-0.024	-0.037	11.885	-0.198	-0.198	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.015	0.008	11.148	0.016	0.016	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.819	-0.910	13.806	0.249	0.249	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.926	-0.950	15.739	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.823	-0.870	16.069	-0.191	-0.191	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.040	-0.028	13.354	0.074	0.074	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.108	-0.044	16.727	0.050	0.050	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.003	-0.005	18.238	0.040	0.040	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.059	-0.035	17.385	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.008	0.022	12.994	0.088	0.088	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.025	-0.015	15.793	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.010	0.001	11.388	0.039	0.039	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.887	0.926	14.149	0.059	0.059	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.007	0.004	16.562	0.024	0.024	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.023	-0.060	12.894	0.023	0.023	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.928	0.977	10.237	0.151	0.151	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.068	0.035	13.825	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.056	0.029	15.792	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.827	-0.885	16.423	0.208	0.208	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.003	-0.010	12.173	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.119	-0.041	16.208	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.041	-0.036	18.771	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.017	-0.001	18.549	-0.044	-0.044	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.024	-0.003	18.476	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.011	-0.019	14.634	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.028	-0.013	17.565	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.019	0.007	11.298	0.035	0.035	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.115	0.055	13.984	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.095	0.019	9.753	0.024	0.024	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.050	-0.008	10.447	0.108	0.108	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.030	-0.020	9.781	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.687	-0.819	6.745	1.619	1.619	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.013	0.003	9.911	0.044	0.044	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.020	0.022	12.818	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.005	-0.002	10.712	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.010	0.012	10.598	0.011	0.011	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.031	0.011	12.877	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.098	-0.051	15.319	-0.066	-0.066	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.003	0.000	10.721	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.019	0.004	15.167	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.006	-0.007	17.380	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.835	-0.886	17.336	0.656	0.656	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.006	0.022	15.833	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.016	0.014	20.015	-0.042	-0.042	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.045	0.010	22.756	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.022	-0.016	22.674	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.899	0.933	23.177	-0.330	-0.330	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.039	0.027	19.178	0.006	0.006	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.010	0.008	20.327	-0.046	-0.046	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.022	-0.013	19.650	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.027	0.024	20.934	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.029	0.012	22.029	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.002	-0.032	22.830	0.005	0.005	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.857	-0.910	22.289	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.054	-0.001	17.438	0.062	0.062	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.048	-0.005	22.148	0.018	0.018	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.883	-0.976	25.644	0.122	0.122	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.040	0.014	19.556	0.014	0.014	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.012	0.009	22.798	0.030	0.030	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.916	0.979	23.891	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.032	-0.018	24.243	0.013	0.013	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.017	0.015	19.841	0.014	0.014	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.011	-0.005	24.043	0.010	0.010	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.912	0.964	26.952	-0.164	-0.164	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.007	0.001	24.191	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.021	23.159	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.017	0.011	26.575	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.059	-0.045	28.067	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.011	26.854	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.039	0.031	29.146	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.015	-0.011	31.481	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.921	-0.975	28.528	0.101	0.101	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.049	0.022	24.298	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.007	0.001	27.563	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.914	0.962	29.895	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.795	0.881	24.457	-0.113	-0.113	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.023	0.011	25.196	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.014	0.009	25.635	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.055	0.018	25.835	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.866	-0.937	27.707	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.005	-0.001	28.003	0.012	0.012	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.018	-0.002	25.637	0.011	0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.874	0.945	27.599	0.061	0.061	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.002	-0.003	29.981	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.042	0.033	27.980	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.015	-0.007	26.091	0.011	0.011	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.049	-0.034	30.106	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.045	-0.012	33.404	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.062	-0.018	29.695	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.016	-0.012	34.125	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.003	0.000	34.520	0.008	0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.027	0.019	31.551	0.005	0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.027	0.016	32.551	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.976	0.998	27.057	-0.231	-0.231	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.045	-0.009	30.062	0.000	0.000	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	0.000	30.689	0.008	0.008	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.021	0.010	23.615	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.064	0.031	28.915	0.013	0.013	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.082	-0.048	31.196	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.003	-0.009	26.896	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.052	-0.022	23.209	0.012	0.012	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.004	-0.013	28.358	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.000	0.023	31.697	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.012	0.012	26.266	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.027	0.022	25.872	-0.041	-0.041	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.047	0.004	27.094	0.009	0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.000	25.445	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.048	0.019	22.982	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.041	-0.019	23.071	0.016	0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.766	-0.840	25.263	0.314	0.314	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.008	0.004	17.921	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.023	0.001	19.668	0.012	0.012	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.964	-0.986	21.665	0.267	0.267	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.816	0.896	21.405	-0.333	-0.333	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.002	0.014	14.963	0.010	0.010	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.025	-0.011	18.253	0.001	0.001	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.025	0.027	20.386	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.005	0.013	20.620	0.013	0.013	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.826	-0.927	21.396	0.136	0.136	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.025	0.021	17.360	0.005	0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.848	-0.892	18.520	0.145	0.145	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.772	0.881	21.043	-0.148	-0.148	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.709	0.830	15.652	-0.353	-0.353	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.003	0.024	16.851	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.043	0.000	14.606	0.051	0.051	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.076	0.024	11.096	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.004	13.215	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.001	-0.006	15.501	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.010	-0.010	15.648	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.020	0.001	13.483	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.040	0.031	17.288	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.110	-0.062	20.310	-0.020	-0.020	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	0.000	22.205	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.057	-0.033	19.909	0.013	0.013	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.007	-0.001	17.026	0.034	0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.002	0.009	21.178	0.007	0.007	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.088	-0.040	23.701	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.025	-0.030	19.137	0.027	0.027	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.132	-0.072	18.854	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.803	-0.900	19.574	0.391	0.391	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.084	-0.042	19.451	0.025	0.025	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.958	-0.962	19.788	0.288	0.288	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.919	-0.954	17.720	0.619	0.619	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.780	-0.865	14.534	0.661	0.661	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.016	0.038	12.165	-0.050	-0.050	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.014	-0.019	11.382	0.081	0.081	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.018	8.119	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.909	-0.937	10.221	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.036	-0.030	10.953	0.003	0.003	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.021	0.008	7.075	-0.301	-0.301	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.826	-0.870	10.461	-0.743	-0.743	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.067	0.029	8.731	-0.171	-0.171	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.052	11.576	-0.051	-0.051	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.023	-0.019	8.123	0.040	0.040	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.731	-0.809	8.226	-2.117	-2.117	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.082	-0.033	12.454	0.018	0.018	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.928	0.970	15.435	0.969	0.969	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.936	-0.963	16.029	-1.091	-1.091	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.048	-0.026	16.374	0.081	0.081	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.001	18.340	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.020	-0.019	17.157	-0.118	-0.118	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.857	-0.939	17.552	-1.146	-1.146	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.847	-0.909	19.140	-0.974	-0.974	0.000	0.000	0.000	0.000
332	A	337	TRP	0	0.001	-0.005	13.181	-0.168	-0.168	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.891	0.980	14.313	0.998	0.998	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.019	-0.006	16.322	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.010	0.004	14.534	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.036	-0.038	11.222	-0.303	-0.303	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.008	13.418	-0.058	-0.058	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.890	-0.940	15.828	-1.019	-1.019	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.915	-0.960	12.160	-1.646	-1.646	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.024	-0.006	10.955	0.008	0.008	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.013	13.095	0.204	0.204	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.023	16.198	0.108	0.108	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.030	-0.002	10.650	0.014	0.014	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.008	14.370	0.126	0.126	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.098	-0.044	13.628	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.899	-0.940	12.649	0.244	0.244	0.000	0.000	0.000	0.000

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