FMO DATABASE

FMODB ID: PL39X

Calculation Name: 3OBJ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3OBJ

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	-5701787.725386
FMO2-HF: Nuclear repulsion	5561501.575143
FMO2-HF: Total energy	-140286.150243
FMO2-MP2: Total energy	-140694.605867

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.
-107.170	-82.356	60.734	-26.481	-59.065	0.058

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.
-107.17	-82.356	60.734	-26.481	-59.065	-0.058

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 : -0.057 / q_NPA : -0.031

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	0.859	0.908	17.772	0.349	0.349	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.056	20.819	-0.055	-0.055	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.020	0.015	14.724	0.047	0.047	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.062	-0.038	16.161	0.003	0.003	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.870	0.924	17.831	0.236	0.236	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.036	0.014	16.593	0.023	0.023	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.913	-0.964	16.958	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.019	-0.007	12.887	0.070	0.070	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.014	0.006	13.589	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.892	0.949	16.070	0.042	0.042	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.032	0.006	12.446	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.023	0.016	15.630	0.092	0.092	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.022	-0.012	7.382	-0.200	-0.200	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.854	-0.916	14.272	-0.355	-0.355	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.006	0.000	11.969	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.008	13.442	0.041	0.041	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.858	-0.950	16.064	0.042	0.042	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.814	0.890	14.412	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.069	-0.051	11.771	0.151	0.151	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.053	0.028	14.520	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.006	-0.018	14.383	0.070	0.070	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.008	0.002	11.508	0.094	0.094	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.030	-0.014	11.742	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.006	-0.003	10.056	0.247	0.247	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.021	0.012	7.181	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.042	0.034	6.307	-0.325	-0.325	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.047	-0.037	7.315	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.048	0.030	9.543	-0.235	-0.235	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.023	-0.029	10.339	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.014	0.009	6.768	-0.228	-0.228	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.018	-0.002	7.561	-1.134	-1.134	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.006	0.003	6.656	0.936	0.936	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.032	0.001	3.238	-0.793	-0.319	1.146	-0.262	-1.358	0.003
34	A	39	CYS	0	-0.065	-0.016	5.636	-0.817	-0.785	-0.001	-0.004	-0.027	0.000
35	A	40	ALA	0	0.013	0.018	6.873	0.558	0.558	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.002	-0.009	9.017	-0.355	-0.355	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.052	-0.026	11.243	0.121	0.121	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.704	-0.826	12.740	0.232	0.232	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.058	-0.053	14.609	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.910	0.970	17.099	0.016	0.016	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.010	-0.014	15.133	0.004	0.004	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.009	0.018	17.863	0.024	0.024	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.027	0.024	13.995	0.059	0.059	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.964	11.640	-1.264	-1.264	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.004	0.003	8.298	0.065	0.065	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.024	0.012	3.448	-0.459	-0.082	0.169	-0.107	-0.439	0.000
47	A	52	VAL	0	-0.010	-0.009	5.320	-0.460	-0.365	0.000	-0.008	-0.086	0.000
48	A	53	LYS	1	0.887	0.941	2.934	-0.561	2.065	1.566	-1.002	-3.190	0.011
49	A	54	LYS	1	0.856	0.957	4.728	-0.910	-0.832	0.000	-0.016	-0.062	0.000
50	A	55	LEU	0	-0.003	-0.013	4.917	0.293	0.293	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.012	-0.003	8.498	0.503	0.503	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.951	0.963	11.710	0.797	0.797	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.073	0.060	10.805	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.040	0.002	12.565	-0.210	-0.210	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.013	0.013	15.559	0.096	0.096	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.042	0.009	15.417	0.121	0.121	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.080	0.024	15.407	-0.172	-0.172	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.024	0.008	11.687	-0.252	-0.252	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.118	-0.072	10.962	-0.515	-0.515	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.049	0.033	10.526	-0.667	-0.667	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.893	0.957	10.253	1.433	1.433	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.913	0.965	5.603	4.812	4.812	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.008	-0.005	5.963	-2.306	-2.306	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.019	0.027	7.984	-0.628	-0.628	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.818	0.879	3.925	4.015	4.288	0.000	-0.022	-0.251	0.000
66	A	71	GLU	-1	-0.833	-0.911	1.888	-68.423	-65.067	14.039	-8.699	-8.696	-0.124
67	A	72	LEU	0	0.003	0.001	4.337	0.374	0.475	-0.001	-0.007	-0.093	0.000
68	A	73	ARG	1	0.855	0.919	7.646	2.807	2.807	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.002	0.011	2.163	-1.726	0.349	2.039	-0.867	-3.246	0.004
70	A	75	LEU	0	-0.003	-0.021	2.380	-0.432	2.310	2.287	-0.962	-4.067	0.003
71	A	76	LYS	1	0.760	0.882	5.891	3.094	3.094	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.047	-0.019	6.413	0.369	0.369	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.084	-0.024	2.251	-0.089	0.392	1.869	-0.430	-1.920	-0.002
74	A	79	LYS	1	0.950	0.973	5.636	0.350	0.350	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.086	0.044	7.532	0.150	0.150	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.894	-0.943	8.757	1.085	1.085	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.012	0.021	8.613	0.039	0.039	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.011	-0.004	2.899	-0.335	0.478	0.220	-0.166	-0.868	0.000
79	A	84	ILE	0	-0.048	-0.009	2.429	-5.489	-1.513	2.144	-1.490	-4.629	0.014
80	A	85	GLY	0	0.067	0.030	4.771	-1.023	-0.832	-0.001	-0.011	-0.180	0.000
81	A	86	LEU	0	-0.068	-0.038	5.457	0.133	0.133	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.017	-0.019	7.845	0.229	0.229	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.846	-0.911	8.542	-0.584	-0.584	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.001	0.012	7.969	-0.456	-0.456	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.030	-0.004	9.624	0.283	0.283	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.013	-0.049	11.361	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.009	-0.003	14.062	0.094	0.094	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.026	0.020	17.008	0.081	0.081	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.943	0.965	19.101	0.513	0.513	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.039	-0.021	21.691	0.029	0.029	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.076	0.026	19.812	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.931	-0.968	21.332	-0.798	-0.798	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.939	-0.970	21.466	-0.638	-0.638	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.061	-0.018	13.276	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.008	-0.032	16.782	-0.118	-0.118	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.952	-0.959	12.709	-1.374	-1.374	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.038	0.025	7.878	0.074	0.074	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.018	0.006	7.374	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.012	2.807	-0.948	-0.073	0.130	-0.173	-0.831	-0.001
100	A	105	VAL	0	0.001	0.004	4.824	1.309	1.475	-0.001	-0.006	-0.159	0.000
101	A	106	THR	0	0.030	0.028	3.628	-0.758	0.239	0.115	-0.308	-0.804	0.001
102	A	107	HIS	0	0.111	0.036	6.076	0.306	0.306	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.081	-0.017	6.356	0.825	0.825	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.016	-0.022	7.360	-0.540	-0.540	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.020	-0.007	8.708	0.174	0.174	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.020	0.026	10.312	0.059	0.059	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.831	-0.911	8.083	1.886	1.886	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.003	-0.020	9.967	-0.265	-0.265	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.012	-0.015	12.215	-0.265	-0.265	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.119	-0.052	12.415	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.083	0.025	14.508	-0.113	-0.113	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.006	0.030	16.367	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.933	0.969	16.852	-0.851	-0.851	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.111	-0.044	19.766	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.046	0.022	22.062	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.791	0.901	23.208	-0.543	-0.543	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.025	0.026	18.990	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.014	0.000	23.391	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.764	-0.873	23.236	0.563	0.563	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.845	-0.898	22.583	0.646	0.646	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.075	0.046	20.516	0.028	0.028	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.031	-0.014	18.594	0.083	0.083	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.014	-0.009	17.771	0.069	0.069	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.106	0.061	17.357	0.048	0.048	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.018	0.001	14.284	0.100	0.100	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.040	-0.040	13.058	0.147	0.147	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.039	-0.013	13.276	0.100	0.100	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.029	-0.014	11.435	0.104	0.104	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.030	-0.002	7.994	0.171	0.171	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.003	0.000	8.454	0.122	0.122	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.856	0.927	10.465	-0.913	-0.913	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.029	0.010	6.990	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.024	-0.033	5.370	0.035	0.035	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.867	0.939	7.332	-0.696	-0.696	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.052	0.039	5.617	-0.094	-0.094	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.013	0.001	2.358	-1.472	-0.350	0.949	-0.309	-1.763	-0.002
137	A	142	HIS	0	-0.100	-0.077	5.167	-0.386	-0.316	-0.001	-0.002	-0.067	0.000
138	A	143	SER	0	-0.080	-0.030	8.099	-0.212	-0.212	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.014	6.669	-0.154	-0.154	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.970	-0.989	8.789	0.078	0.078	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.045	-0.009	2.823	-0.898	-0.052	0.269	-0.179	-0.935	0.001
142	A	147	ILE	0	-0.032	-0.024	5.812	0.045	0.045	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.013	-0.022	2.601	-2.814	-1.485	2.763	-0.834	-3.258	-0.001
144	A	149	ARG	1	0.866	0.916	3.882	-1.497	-1.386	0.004	0.047	-0.162	0.000
145	A	150	ASP	-1	-0.808	-0.892	5.657	0.039	0.039	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.062	0.036	5.525	0.288	0.288	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.814	0.895	7.543	-1.198	-1.198	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.048	0.015	8.967	0.376	0.376	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.016	-0.012	8.963	0.180	0.180	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.053	-0.012	5.285	-0.216	-0.216	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.003	0.004	5.608	1.123	1.123	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.039	0.026	6.460	-0.483	-0.483	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.009	-0.008	8.423	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.057	-0.026	11.984	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.963	-1.003	13.636	0.939	0.939	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.894	-0.936	17.126	0.722	0.722	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.102	-0.060	16.509	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.830	-0.894	14.368	1.113	1.113	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.048	-0.021	8.697	0.182	0.182	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.826	0.903	6.639	-2.103	-2.103	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	-0.012	2.352	-0.011	-0.143	1.734	-0.247	-1.355	0.000
162	A	167	LEU	0	-0.031	-0.023	2.347	-3.389	-0.624	5.350	-2.447	-5.668	0.016
163	A	168	ASP	-1	-0.893	-0.954	1.729	-12.108	-15.822	20.821	-6.727	-10.379	0.034
164	A	169	PHE	0	-0.007	0.015	2.670	-10.928	-8.591	3.126	-1.261	-4.202	-0.015
165	A	170	GLY	0	0.017	0.020	3.855	-0.861	-0.509	-0.001	0.018	-0.370	0.000
166	A	171	LEU	0	-0.056	-0.044	6.101	0.892	0.892	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.076	0.040	8.989	-0.350	-0.350	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.775	0.868	11.306	1.125	1.125	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.021	-0.032	10.396	0.029	0.029	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.068	-0.041	15.518	0.136	0.136	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.865	-0.921	11.814	-0.284	-0.284	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.754	-0.853	14.186	0.188	0.188	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.799	-0.871	15.267	-0.649	-0.649	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.041	-0.004	16.780	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.014	-0.049	15.630	0.046	0.046	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.007	-0.009	13.900	0.080	0.080	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.036	-0.038	14.761	0.056	0.056	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.004	0.001	17.154	0.028	0.028	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.019	0.022	13.593	0.079	0.079	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.108	-0.085	11.320	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.821	0.920	13.214	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.055	-0.035	15.881	0.034	0.034	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.004	-0.017	12.303	0.011	0.011	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.906	0.984	10.907	-0.154	-0.154	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.036	0.019	13.090	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.007	0.002	15.045	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.748	-0.870	15.580	0.365	0.365	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.014	-0.003	11.102	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.048	-0.015	15.091	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.014	0.016	17.748	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.053	-0.009	17.242	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.010	-0.011	17.888	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.006	0.000	14.262	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.034	-0.005	16.280	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.027	-0.013	11.849	0.049	0.049	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.111	0.074	13.414	0.015	0.015	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.096	0.022	9.564	0.082	0.082	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.022	-0.012	10.117	0.134	0.134	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.047	-0.022	9.583	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.690	-0.836	6.298	2.135	2.135	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.000	0.009	9.360	0.060	0.060	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.015	0.006	12.444	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.022	10.316	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.018	-0.004	10.374	0.023	0.023	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.054	0.024	12.781	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.079	-0.033	15.163	-0.079	-0.079	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.007	0.010	10.583	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.026	0.029	15.071	-0.045	-0.045	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	-0.010	17.239	-0.053	-0.053	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.829	-0.905	17.831	0.742	0.742	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.015	0.000	15.628	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.034	-0.006	19.755	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.054	-0.047	22.992	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.020	0.005	22.617	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.921	0.954	23.029	-0.401	-0.401	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.011	0.012	18.968	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.007	0.010	19.965	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.011	-0.018	19.191	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.027	0.026	20.714	0.008	0.008	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.004	0.002	21.762	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.001	0.020	22.597	0.013	0.013	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.872	-0.963	22.992	0.058	0.058	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.015	-0.030	18.445	0.032	0.032	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.015	0.000	22.459	0.027	0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.832	-0.899	25.366	0.208	0.208	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.028	0.004	19.281	0.008	0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.052	0.021	21.241	0.031	0.031	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.804	0.904	23.512	-0.161	-0.161	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.029	-0.021	24.067	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.028	0.030	19.332	0.010	0.010	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.000	-0.007	23.457	0.006	0.006	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.896	0.956	26.589	-0.220	-0.220	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.026	0.037	23.401	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.011	-0.010	22.629	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.016	0.013	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.052	-0.031	27.438	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.015	-0.005	26.534	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.049	0.038	28.562	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.013	30.339	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.942	-0.980	28.124	0.157	0.157	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.061	0.024	23.620	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.018	-0.002	27.360	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.865	0.949	29.769	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.861	0.932	23.969	-0.184	-0.184	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.043	-0.004	25.679	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.015	0.002	27.010	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.005	-0.014	27.614	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.846	-0.930	29.410	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.046	-0.005	31.664	0.017	0.017	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.072	-0.009	26.491	0.006	0.006	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.904	0.951	28.370	0.011	0.011	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.003	0.003	30.288	0.016	0.016	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.056	-0.013	26.291	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.056	0.037	30.636	0.013	0.013	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.059	-0.027	31.488	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.030	-0.016	32.363	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.025	0.025	29.376	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.007	-0.008	32.693	0.015	0.015	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.049	0.019	33.450	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.042	-0.010	30.981	0.003	0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.020	0.021	32.208	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.849	0.914	27.001	-0.287	-0.287	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.043	-0.012	29.177	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	-0.003	29.309	0.025	0.025	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.089	0.035	22.960	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.013	0.020	28.473	0.011	0.011	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.036	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.060	-0.017	26.841	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.030	-0.014	23.328	0.014	0.014	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.015	0.005	28.163	0.000	0.000	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.008	-0.010	30.818	0.009	0.009	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.013	26.091	0.015	0.015	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.008	-0.026	25.823	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.029	-0.004	26.847	0.016	0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.015	0.017	25.248	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.026	22.574	0.021	0.021	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.045	-0.031	22.806	0.019	0.019	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.833	-0.901	24.818	0.382	0.382	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.019	18.024	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.021	-0.006	19.166	0.018	0.018	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.888	-0.930	21.221	0.325	0.325	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.871	0.947	21.060	-0.398	-0.398	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.011	0.003	15.147	0.010	0.010	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.025	-0.007	17.701	0.004	0.004	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.009	0.008	19.832	-0.055	-0.055	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.005	-0.017	19.975	0.022	0.022	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.857	-0.945	20.669	0.223	0.223	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.002	-0.004	16.494	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.849	-0.914	17.805	0.244	0.244	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.829	0.903	20.361	-0.230	-0.230	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.743	0.883	14.809	-0.490	-0.490	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.013	0.013	16.835	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.043	0.002	14.460	0.066	0.066	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.074	0.033	10.956	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.021	0.003	13.106	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.013	-0.014	15.552	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.016	15.528	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.009	13.166	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.041	0.040	17.278	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.097	-0.056	20.331	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.015	-0.007	22.114	0.020	0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.081	-0.057	19.714	0.005	0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.019	-0.004	17.044	0.034	0.034	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.025	0.003	21.034	0.006	0.006	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.039	-0.017	23.554	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.062	-0.077	18.824	0.025	0.025	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.142	-0.097	18.932	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.815	-0.904	19.328	0.408	0.408	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.086	-0.046	19.374	0.024	0.024	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.976	19.880	0.315	0.315	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.887	-0.940	17.316	0.589	0.589	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.768	-0.857	14.623	0.728	0.728	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.014	-0.007	12.751	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.047	-0.039	11.272	0.107	0.107	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.002	-0.011	8.148	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.898	-0.934	10.281	-0.093	-0.093	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.030	-0.029	11.128	0.005	0.005	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.023	0.019	6.837	-0.348	-0.348	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.837	-0.870	10.689	-0.772	-0.772	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.044	0.007	8.440	-0.472	-0.472	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.057	-0.053	11.836	-0.041	-0.041	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.054	-0.033	7.769	0.022	0.022	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.698	-0.838	8.135	-2.384	-2.384	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.078	-0.038	12.521	0.046	0.046	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.911	0.958	15.680	0.999	0.999	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.896	-0.932	15.837	-1.134	-1.134	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.045	-0.028	16.351	0.089	0.089	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.003	-0.007	18.475	-0.056	-0.056	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	-0.020	17.299	-0.116	-0.116	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.867	-0.949	17.543	-1.250	-1.250	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.872	-0.928	19.089	-0.976	-0.976	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.010	-0.010	12.814	-0.178	-0.178	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.907	0.978	14.504	1.099	1.099	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.034	0.009	16.472	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.007	0.010	14.529	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.019	-0.019	11.414	-0.305	-0.305	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.001	13.731	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.866	-0.933	16.253	-1.159	-1.159	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.935	-0.969	12.176	-1.790	-1.790	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.012	-0.007	11.681	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.025	13.735	0.203	0.203	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.035	-0.017	16.645	0.115	0.115	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.039	-0.007	11.063	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.014	-0.007	14.721	0.142	0.142	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.051	14.197	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.928	-0.940	12.863	0.068	0.068	0.000	0.000	0.000	0.000

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