FMO DATABASE

FMODB ID: PK83X

Calculation Name: 3OBJ-A-Xray9

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: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5678642.32933
FMO2-HF: Nuclear repulsion	5538357.123159
FMO2-HF: Total energy	-140285.206172
FMO2-MP2: Total energy	-140694.079865

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.
-106.856	-82.518	62.155	-26.835	-59.659	0.045

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.
-106.856	-82.518	62.155	-26.835	-59.659	-0.045

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 : -0.046 / q_NPA : -0.020

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	0.860	0.908	17.723	0.349	0.349	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.057	20.797	-0.055	-0.055	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.014	14.705	0.047	0.047	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.064	-0.038	16.172	0.004	0.004	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.864	0.910	17.813	0.215	0.215	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.045	0.017	16.585	0.018	0.018	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.897	-0.950	16.958	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.028	-0.003	12.903	0.067	0.067	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.021	0.011	13.510	-0.103	-0.103	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.886	0.939	16.070	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.058	-0.011	12.435	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.040	0.026	15.630	0.090	0.090	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.010	-0.006	7.373	-0.198	-0.198	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.845	-0.898	14.274	-0.331	-0.331	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	-0.002	11.945	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.027	-0.007	13.434	0.040	0.040	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.860	-0.951	16.045	0.054	0.054	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.809	0.881	14.419	0.001	0.001	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.062	-0.048	11.749	0.151	0.151	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.066	0.039	14.520	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.001	-0.008	14.383	0.074	0.074	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.015	0.000	11.500	0.103	0.103	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.031	-0.016	11.739	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.023	-0.015	10.063	0.252	0.252	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.005	0.018	6.362	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.037	0.017	7.347	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.020	-0.011	8.261	-0.297	-0.297	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.026	0.004	10.381	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.012	-0.001	10.672	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.052	0.032	5.012	0.007	0.007	0.000	0.000	0.000	0.000
31	A	36	GLY	0	-0.026	-0.002	6.349	-0.209	-0.209	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.024	-0.032	7.820	0.516	0.516	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.042	0.023	3.284	-0.935	-0.437	1.123	-0.271	-1.351	0.003
34	A	39	CYS	0	-0.035	-0.010	5.636	-0.850	-0.816	-0.001	-0.004	-0.030	0.000
35	A	40	ALA	0	0.028	0.023	6.873	0.539	0.539	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.012	-0.010	9.017	-0.360	-0.360	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.053	-0.035	11.243	0.117	0.117	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.692	-0.818	12.731	0.222	0.222	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.051	-0.048	14.609	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.965	17.078	0.032	0.032	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.012	-0.015	15.144	0.003	0.003	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.005	0.017	17.918	0.025	0.025	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.035	0.028	13.981	0.063	0.063	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.965	11.630	-1.322	-1.322	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.002	0.004	8.289	0.066	0.066	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.021	0.010	3.450	-0.457	-0.077	0.170	-0.108	-0.442	0.000
47	A	52	VAL	0	-0.001	-0.004	5.320	-0.492	-0.398	0.000	-0.008	-0.086	0.000
48	A	53	LYS	1	0.920	0.956	2.902	-2.020	0.841	1.623	-1.173	-3.311	0.013
49	A	54	LYS	1	0.860	0.947	4.714	-1.044	-0.965	0.000	-0.016	-0.063	0.000
50	A	55	LEU	0	-0.012	-0.013	4.887	0.302	0.302	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.034	-0.012	8.489	0.497	0.497	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.954	0.963	11.705	0.692	0.692	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.081	0.063	10.786	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.041	0.005	12.552	-0.214	-0.214	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.017	0.012	15.486	0.099	0.099	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.041	0.009	15.376	0.110	0.110	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.085	0.027	15.343	-0.172	-0.172	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.027	0.012	11.638	-0.258	-0.258	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.126	-0.082	10.915	-0.514	-0.514	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.051	0.035	10.487	-0.677	-0.677	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.910	0.971	10.205	1.462	1.462	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.904	0.963	5.550	4.644	4.644	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	-0.009	5.929	-2.244	-2.244	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.032	7.968	-0.616	-0.616	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.817	0.873	3.897	4.043	4.319	0.000	-0.024	-0.253	0.000
66	A	71	GLU	-1	-0.838	-0.918	1.919	-67.092	-63.235	12.964	-8.235	-8.586	-0.119
67	A	72	LEU	0	-0.001	0.002	4.331	0.315	0.411	-0.001	-0.007	-0.089	0.000
68	A	73	ARG	1	0.853	0.913	7.668	2.848	2.848	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.002	0.008	2.159	-1.666	0.334	2.091	-0.847	-3.244	0.004
70	A	75	LEU	0	-0.002	-0.020	2.337	-0.690	1.969	2.395	-0.969	-4.085	0.003
71	A	76	LYS	1	0.748	0.865	5.892	3.185	3.185	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.044	-0.018	6.409	0.387	0.387	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.089	-0.023	2.238	-0.131	0.332	1.917	-0.439	-1.941	-0.002
74	A	79	LYS	1	0.958	0.973	5.637	0.482	0.482	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.086	0.044	7.518	0.161	0.161	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.892	-0.941	8.756	1.008	1.008	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.024	0.037	8.612	0.052	0.052	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.013	-0.003	2.875	-0.371	0.452	0.232	-0.168	-0.886	0.000
79	A	84	ILE	0	-0.048	-0.015	2.408	-5.435	-1.493	2.282	-1.499	-4.725	0.013
80	A	85	GLY	0	0.067	0.036	4.771	-1.076	-0.877	-0.001	-0.011	-0.186	0.000
81	A	86	LEU	0	-0.064	-0.039	5.463	0.098	0.098	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.021	-0.023	7.825	0.257	0.257	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.846	-0.912	8.530	-0.588	-0.588	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.007	0.016	7.950	-0.478	-0.478	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.022	-0.004	9.604	0.291	0.291	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.021	-0.051	11.341	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.006	-0.003	14.042	0.091	0.091	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.025	0.019	16.987	0.079	0.079	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.965	19.082	0.506	0.506	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.033	-0.020	21.654	0.027	0.027	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.075	0.025	19.776	-0.073	-0.073	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.925	-0.963	21.312	-0.795	-0.795	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.941	-0.969	21.438	-0.620	-0.620	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.067	-0.021	13.255	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.003	-0.030	16.765	-0.120	-0.120	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.953	-0.961	12.700	-1.300	-1.300	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.034	0.026	7.855	0.060	0.060	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.015	0.004	7.338	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.021	0.010	2.772	-0.972	-0.059	0.146	-0.190	-0.869	-0.001
100	A	105	VAL	0	0.001	0.004	4.803	1.346	1.515	-0.001	-0.006	-0.161	0.000
101	A	106	THR	0	0.031	0.030	3.566	-0.810	0.218	0.126	-0.319	-0.835	0.001
102	A	107	HIS	0	0.117	0.038	6.069	0.375	0.375	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.091	-0.021	6.356	0.844	0.844	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.019	-0.018	7.319	-0.577	-0.577	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.018	-0.007	8.693	0.208	0.208	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.035	0.028	10.294	0.090	0.090	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.848	-0.917	8.055	2.094	2.094	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.013	-0.015	9.946	-0.275	-0.275	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.012	-0.016	12.188	-0.292	-0.292	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.104	-0.042	12.393	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.066	0.025	14.435	-0.117	-0.117	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.018	0.021	16.308	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.950	0.977	16.806	-0.936	-0.936	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.068	-0.040	19.720	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.032	0.035	19.915	0.000	0.000	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.845	0.926	23.241	-0.562	-0.562	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.017	0.008	19.104	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.004	0.000	23.742	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.730	-0.841	23.297	0.553	0.553	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.853	-0.902	22.582	0.632	0.632	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.064	0.027	20.515	0.029	0.029	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.030	-0.012	18.585	0.082	0.082	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.016	-0.012	17.770	0.065	0.065	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.105	0.062	17.352	0.038	0.038	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.021	-0.001	14.283	0.098	0.098	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.039	-0.039	13.057	0.139	0.139	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.043	-0.017	13.274	0.082	0.082	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.031	-0.016	11.430	0.080	0.080	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.033	-0.003	7.988	0.152	0.152	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.001	0.003	8.453	0.086	0.086	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.850	0.922	10.464	-0.855	-0.855	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.025	0.008	7.008	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.023	-0.034	5.358	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.862	0.928	7.331	-0.610	-0.610	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.058	0.044	5.598	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.015	-0.002	2.344	-1.495	-0.376	0.979	-0.318	-1.779	-0.002
137	A	142	HIS	0	-0.099	-0.076	5.167	-0.343	-0.272	-0.001	-0.002	-0.069	0.000
138	A	143	SER	0	-0.087	-0.031	8.100	-0.184	-0.184	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.017	0.013	6.655	-0.135	-0.135	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.967	-0.986	8.789	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.048	-0.010	2.813	-0.910	-0.062	0.275	-0.179	-0.944	0.001
142	A	147	ILE	0	-0.029	-0.020	5.813	0.078	0.078	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.011	-0.022	2.552	-2.790	-1.460	2.764	-0.832	-3.261	-0.001
144	A	149	ARG	1	0.868	0.918	3.883	-1.241	-1.129	0.004	0.047	-0.163	0.000
145	A	150	ASP	-1	-0.792	-0.888	5.647	0.145	0.145	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.061	0.035	5.534	0.338	0.338	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.790	0.880	7.544	-1.309	-1.309	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.069	0.027	8.967	0.397	0.397	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.003	-0.004	9.001	0.018	0.018	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.090	-0.040	5.277	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.009	0.010	5.608	1.070	1.070	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.041	0.025	6.415	-0.467	-0.467	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.003	-0.001	8.406	-0.118	-0.118	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.061	-0.032	11.967	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.954	-0.997	13.621	0.983	0.983	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.900	-0.940	17.111	0.731	0.731	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.093	-0.052	16.457	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.831	-0.898	14.353	1.092	1.092	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.038	-0.015	8.695	0.199	0.199	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.797	0.885	6.639	-2.028	-2.028	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.015	-0.013	2.339	0.099	-0.074	1.795	-0.252	-1.370	0.000
162	A	167	LEU	0	-0.034	-0.024	2.331	-3.259	-0.656	5.505	-2.430	-5.679	0.015
163	A	168	ASP	-1	-0.856	-0.933	1.711	-12.170	-16.416	21.996	-7.301	-10.448	0.035
164	A	169	PHE	0	-0.040	-0.001	2.474	-10.642	-8.555	3.774	-1.482	-4.380	-0.008
165	A	170	GLY	0	0.004	-0.002	3.496	-1.269	-1.053	-0.001	0.208	-0.423	0.000
166	A	171	LEU	0	-0.093	-0.078	6.094	0.898	0.898	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.045	0.064	8.941	0.230	0.230	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.777	0.817	10.893	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.008	0.026	13.061	0.082	0.082	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.026	-0.028	14.465	0.037	0.037	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.783	-0.876	17.143	0.095	0.095	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.829	-0.868	17.772	0.277	0.277	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.814	-0.878	19.972	0.245	0.245	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.083	-0.060	22.738	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.063	-0.040	22.608	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.044	-0.020	20.844	0.028	0.028	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.039	-0.031	20.811	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.056	0.010	17.962	0.030	0.030	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.171	0.165	16.932	0.024	0.024	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.147	-0.078	11.377	0.007	0.007	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.753	0.790	13.282	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.097	-0.038	15.783	0.021	0.021	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.011	-0.025	12.289	0.017	0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.920	0.989	10.894	-0.160	-0.160	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.039	0.019	13.085	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.016	0.009	15.046	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.733	-0.846	15.556	0.318	0.318	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.011	-0.007	11.093	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.041	-0.010	15.091	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.009	0.023	17.748	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.053	-0.008	17.224	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.013	-0.010	17.859	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.002	14.244	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.037	-0.006	16.280	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.028	-0.015	11.847	0.055	0.055	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.116	0.066	13.414	0.001	0.001	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.096	0.024	9.583	0.069	0.069	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.018	-0.002	10.116	0.125	0.125	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.061	-0.026	9.568	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.692	-0.835	6.296	1.915	1.915	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.001	0.008	9.359	0.067	0.067	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.012	0.007	12.443	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.003	-0.021	10.291	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.024	-0.006	10.363	0.040	0.040	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.049	0.023	12.778	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.073	-0.030	15.162	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.005	10.583	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.027	0.028	15.071	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.002	-0.009	17.237	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.828	-0.901	17.822	0.776	0.776	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.029	-0.010	15.616	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.050	-0.006	19.755	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.087	-0.065	22.992	-0.039	-0.039	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.017	0.009	22.624	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.922	0.954	23.042	-0.405	-0.405	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.004	0.009	18.941	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.000	0.012	19.937	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.005	-0.022	19.182	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.017	0.018	20.714	0.011	0.011	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.018	-0.013	21.787	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.001	0.000	22.597	0.019	0.019	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.851	-0.944	22.975	0.076	0.076	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.033	-0.057	18.420	0.031	0.031	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.011	-0.005	22.459	0.024	0.024	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.844	-0.904	25.377	0.218	0.218	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.040	0.007	19.260	0.011	0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.044	0.017	21.217	0.028	0.028	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.838	0.925	23.513	-0.163	-0.163	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.021	24.052	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.021	0.027	19.313	0.011	0.011	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.001	-0.008	23.458	0.004	0.004	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.891	0.952	26.590	-0.223	-0.223	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.032	0.041	23.389	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.002	-0.011	22.618	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.011	26.092	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.049	-0.030	27.439	0.002	0.002	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.014	-0.005	26.527	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.046	0.037	28.560	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.014	30.338	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.940	-0.978	28.109	0.131	0.131	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.065	0.025	23.604	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.022	-0.001	27.359	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.865	0.952	29.767	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.825	0.891	23.800	-0.150	-0.150	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.043	-0.004	25.674	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.020	0.005	26.981	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.004	-0.016	27.592	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.867	-0.939	29.411	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.053	-0.001	31.447	0.017	0.017	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.065	-0.011	26.474	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.904	0.951	28.370	0.025	0.025	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.008	0.012	30.288	0.015	0.015	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.066	-0.018	26.309	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.060	0.035	30.636	0.012	0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.069	-0.034	31.489	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.025	-0.015	32.362	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.010	0.007	29.444	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.013	-0.008	32.694	0.015	0.015	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.050	0.020	33.451	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.038	-0.003	30.969	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.017	0.019	32.209	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.825	0.874	27.053	-0.271	-0.271	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.038	-0.011	29.166	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	-0.002	29.308	0.023	0.023	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.093	0.040	22.951	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.014	0.018	28.471	0.012	0.012	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.051	-0.035	30.824	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.059	-0.017	26.814	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.030	-0.013	23.326	0.016	0.016	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.014	0.005	28.161	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.012	-0.011	30.816	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.017	0.009	26.082	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.002	-0.035	25.816	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	-0.001	26.845	0.015	0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.013	0.016	25.231	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.058	0.026	22.589	0.017	0.017	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.028	22.804	0.017	0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.821	-0.886	24.816	0.353	0.353	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.021	0.017	18.021	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	-0.003	19.155	0.014	0.014	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.867	-0.894	21.220	0.305	0.305	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.855	0.935	21.040	-0.369	-0.369	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.001	15.102	0.008	0.008	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.026	-0.005	17.700	0.003	0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.010	0.007	19.859	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.007	-0.016	19.973	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.848	-0.934	20.668	0.186	0.186	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.004	-0.003	16.479	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.829	-0.887	17.804	0.192	0.192	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.825	0.902	20.360	-0.198	-0.198	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.727	0.857	14.766	-0.435	-0.435	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.015	16.844	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.044	0.003	14.462	0.063	0.063	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.033	10.946	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	-0.001	13.106	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.002	-0.008	15.553	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.024	-0.017	15.513	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.010	13.153	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.045	0.042	17.277	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.100	-0.061	20.325	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.020	-0.003	22.113	0.020	0.020	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.085	-0.062	19.707	0.007	0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.022	-0.004	17.035	0.036	0.036	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.029	0.003	21.033	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.038	-0.016	23.556	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.065	-0.077	18.806	0.027	0.027	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.139	-0.109	18.959	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.816	-0.898	19.294	0.367	0.367	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.076	-0.044	19.374	0.019	0.019	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.978	19.880	0.265	0.265	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.888	-0.942	17.316	0.524	0.524	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.773	-0.846	14.613	0.658	0.658	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.008	0.001	12.745	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.050	-0.038	11.266	0.094	0.094	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.001	-0.015	8.146	-0.032	-0.032	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.935	10.281	-0.182	-0.182	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.030	-0.028	11.128	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.025	0.019	6.826	-0.355	-0.355	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.841	-0.873	10.689	-0.844	-0.844	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.044	0.008	8.431	-0.482	-0.482	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.055	-0.053	11.836	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.061	-0.033	7.743	0.024	0.024	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.699	-0.835	8.104	-2.505	-2.505	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.067	-0.039	12.489	0.017	0.017	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.910	0.960	15.662	1.050	1.050	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.892	-0.929	15.798	-1.158	-1.158	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.043	-0.029	16.323	0.088	0.088	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.005	-0.010	18.433	-0.052	-0.052	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.037	-0.025	17.261	-0.118	-0.118	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.863	-0.946	17.510	-1.239	-1.239	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.925	19.049	-0.996	-0.996	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.008	-0.011	12.798	-0.184	-0.184	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.909	0.980	14.480	1.073	1.073	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.038	0.011	16.448	-0.027	-0.027	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.010	0.009	14.504	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.023	-0.020	11.397	-0.319	-0.319	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.005	13.719	-0.042	-0.042	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.864	-0.933	16.232	-1.186	-1.186	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.929	-0.958	12.173	-1.871	-1.871	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.021	-0.012	11.642	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.040	-0.024	13.714	0.201	0.201	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.021	-0.007	16.523	0.110	0.110	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.010	11.052	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.016	-0.006	14.703	0.149	0.149	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.052	14.190	-0.038	-0.038	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.926	-0.939	12.848	0.016	0.016	0.000	0.000	0.000	0.000

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