FMO DATABASE

FMODB ID: XMGZX

Calculation Name: 3HP2-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1h)-one

ligand 3-letter code: P36

PDB ID: 3HP2

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	-5755575.011271
FMO2-HF: Nuclear repulsion	5613113.906623
FMO2-HF: Total energy	-142461.104647
FMO2-MP2: Total energy	-142869.705232

3D Structure

Snapshot

Ligand structure

P36

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.
-76.941	-39.230	57.222	-23.495	-71.441	0.004

Interactive mode: IFIE and PIEDA for fragment #347(A:401:P36)

Summations of interaction energy for fragment #347(A:401:P36)

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.
-76.941	-39.23	57.222	-23.495	-71.441	-0.004

Interaction energy analysis for fragmet #347(A:401:P36)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.022

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	0.908	15.173	-0.207	-0.207	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.099	0.060	18.281	-0.046	-0.046	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.007	0.017	12.980	0.060	0.060	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.022	-0.017	13.927	-0.040	-0.040	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.976	0.994	15.777	0.119	0.119	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.030	0.007	14.652	0.076	0.076	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.946	-0.975	16.203	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.002	-0.006	11.543	0.037	0.037	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.032	0.013	10.970	0.029	0.029	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.925	0.973	15.031	0.288	0.288	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.000	0.013	12.042	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.025	-0.017	15.224	0.060	0.060	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.049	0.023	6.530	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.936	-0.986	12.730	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.009	9.692	-0.047	-0.047	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.009	10.915	0.014	0.014	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.955	13.392	0.373	0.373	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.852	0.951	11.456	-0.953	-0.953	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.061	-0.043	8.996	0.208	0.208	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.002	-0.006	11.982	-0.182	-0.182	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.015	12.182	0.095	0.095	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.005	0.007	9.730	0.134	0.134	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.014	0.011	6.756	-0.209	-0.209	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.018	-0.019	6.618	0.192	0.192	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.012	0.001	2.264	-2.471	-0.746	2.338	-1.029	-3.034	0.011
26	A	31	GLY	0	0.007	-0.002	4.552	-0.552	-0.302	0.000	-0.021	-0.229	0.000
27	A	32	SER	0	-0.050	-0.024	7.028	0.211	0.211	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.095	0.046	6.602	-0.403	-0.403	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.059	-0.010	7.542	0.082	0.082	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.031	-0.030	8.826	0.410	0.410	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.046	0.021	7.952	0.237	0.237	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.050	-0.007	7.482	-0.453	-0.453	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	0.003	2.317	-1.805	-0.063	1.231	-0.628	-2.345	0.001
34	A	39	CYS	0	-0.034	0.005	5.136	-0.190	-0.030	-0.001	-0.012	-0.148	0.000
35	A	40	ALA	0	0.029	0.026	3.826	0.448	0.662	0.000	-0.030	-0.184	0.000
36	A	41	ALA	0	0.004	-0.002	5.718	-0.756	-0.756	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.022	-0.013	9.226	0.594	0.594	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.773	-0.892	10.186	1.193	1.193	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.057	12.078	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.900	0.964	14.176	-0.782	-0.782	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.003	-0.007	12.513	0.000	0.000	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.010	0.002	15.081	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.015	0.017	10.122	0.100	0.100	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.963	0.975	7.675	-2.863	-2.863	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.017	0.010	6.055	0.634	0.788	-0.001	-0.004	-0.149	0.000
46	A	51	ALA	0	0.007	0.005	2.576	-2.796	-1.386	2.675	-1.090	-2.995	0.005
47	A	52	VAL	0	0.010	-0.007	2.859	-4.288	-2.096	0.528	-1.032	-1.689	-0.011
48	A	53	LYS	1	0.866	0.928	2.639	-0.676	2.296	2.146	-1.490	-3.628	0.014
49	A	54	LYS	1	0.856	0.939	4.170	-0.173	0.088	0.008	-0.056	-0.213	0.001
50	A	55	LEU	0	-0.001	-0.009	6.606	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.016	-0.012	9.396	0.078	0.078	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.928	0.952	12.798	0.532	0.532	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.073	0.055	11.980	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.066	0.009	13.944	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.023	0.000	17.437	0.042	0.042	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.003	-0.013	19.147	0.026	0.026	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.081	0.039	19.136	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.007	16.987	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.088	-0.049	15.055	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.041	0.043	14.208	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.847	0.929	14.844	0.482	0.482	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.885	0.944	11.462	1.078	1.078	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.004	-0.008	10.286	-0.165	-0.165	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.010	0.017	10.108	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.819	0.884	10.694	0.912	0.912	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.824	-0.913	4.274	-2.951	-2.772	0.000	-0.018	-0.161	0.000
67	A	72	LEU	0	-0.009	0.005	6.706	-0.223	-0.223	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.893	0.943	8.274	0.486	0.486	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.006	0.000	8.008	0.133	0.133	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.002	-0.003	2.704	-1.005	0.029	0.549	-0.258	-1.326	-0.003
71	A	76	LYS	1	0.766	0.865	6.272	0.704	0.704	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.057	-0.020	9.274	0.185	0.185	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.093	-0.034	7.854	0.186	0.186	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.932	0.968	9.440	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.096	0.043	11.371	0.047	0.047	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.833	-0.909	11.333	1.574	1.574	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.007	-0.001	10.364	0.281	0.281	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.018	8.081	-0.275	-0.275	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.058	-0.015	2.952	-1.678	-0.041	1.787	-0.613	-2.811	0.002
80	A	85	GLY	0	0.099	0.052	5.876	-1.260	-1.260	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.075	-0.028	3.149	0.317	0.818	0.044	-0.110	-0.436	-0.001
82	A	87	LEU	0	0.006	0.001	5.729	0.216	0.216	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.870	-0.917	6.288	0.264	0.264	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.013	0.014	5.813	-0.460	-0.460	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.027	-0.007	7.506	0.141	0.141	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.021	10.068	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.021	-0.009	12.822	0.050	0.050	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.030	0.013	15.558	0.019	0.019	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.946	0.946	17.835	0.019	0.019	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.016	-0.005	20.562	0.008	0.008	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.078	0.037	19.428	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.942	-0.983	20.636	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.905	-0.948	20.195	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.063	-0.014	12.909	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.065	-0.060	16.795	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.899	-0.936	12.476	-0.443	-0.443	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.015	-0.002	7.519	0.055	0.055	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.022	0.012	6.619	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.009	2.347	-1.298	-0.359	1.825	-0.830	-1.934	0.004
100	A	105	VAL	0	0.010	0.004	2.509	-2.957	-1.556	1.720	-1.083	-2.037	-0.015
101	A	106	THR	0	0.024	0.007	2.834	-2.249	-1.112	5.618	-1.355	-5.400	0.008
102	A	107	HIS	0	0.035	0.012	4.544	-0.661	-0.151	0.004	-0.185	-0.328	0.000
103	A	108	LEU	0	-0.045	-0.035	2.540	-4.776	-2.145	6.645	-3.599	-5.677	-0.022
104	A	109	MET	0	-0.018	-0.003	2.395	-5.393	-7.093	7.304	-0.422	-5.182	0.017
105	A	110	GLY	0	0.034	0.001	2.001	-10.752	-11.252	6.336	-1.943	-3.894	0.022
106	A	111	ALA	0	0.018	0.019	2.713	-6.927	-3.819	3.231	-1.112	-5.226	-0.008
107	A	112	ASP	-1	-0.796	-0.878	2.547	-12.953	-9.678	1.692	-0.823	-4.144	-0.031
108	A	113	LEU	0	0.061	0.009	4.163	0.832	1.044	0.003	-0.030	-0.186	0.000
109	A	114	ASN	0	-0.089	-0.040	6.212	0.809	0.809	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.014	-0.039	3.240	-2.171	-0.727	0.091	-0.641	-0.895	-0.005
111	A	116	ILE	0	0.028	0.041	6.726	0.334	0.334	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.000	0.007	9.340	0.164	0.164	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.906	0.961	10.407	1.657	1.657	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.056	-0.041	12.354	0.072	0.072	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.009	0.014	13.243	0.150	0.150	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.907	0.974	15.820	0.066	0.066	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.011	0.002	13.617	0.041	0.041	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.012	0.007	17.980	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.734	-0.871	19.651	0.136	0.136	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.890	-0.934	20.989	0.290	0.290	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.001	-0.010	15.602	0.106	0.106	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.039	-0.018	16.104	0.034	0.034	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.018	-0.022	17.553	0.045	0.045	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.056	0.034	14.380	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.002	-0.003	11.379	0.063	0.063	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.027	-0.028	14.078	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.030	-0.033	16.383	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.032	0.007	12.536	0.265	0.265	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.048	-0.012	12.304	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.018	-0.025	14.453	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.809	0.905	15.619	-0.993	-0.993	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.030	0.008	13.640	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.034	14.127	-0.139	-0.139	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.854	0.926	15.843	-0.327	-0.327	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.051	0.040	12.285	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	0.015	11.017	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.103	-0.079	14.586	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.056	-0.015	17.832	0.001	0.001	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.000	0.007	15.478	0.011	0.011	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.916	-0.958	17.584	-0.212	-0.212	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.050	-0.005	12.180	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.026	-0.032	15.915	0.052	0.052	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.018	-0.023	8.531	0.103	0.103	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.866	0.910	13.045	0.575	0.575	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.947	-0.992	11.612	-1.771	-1.771	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.037	0.040	11.332	-0.318	-0.318	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.886	0.948	9.705	2.415	2.415	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.067	0.031	9.422	-0.191	-0.191	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.018	-0.004	5.919	0.309	0.309	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.074	-0.036	5.179	-2.642	-2.474	-0.001	-0.004	-0.163	0.000
151	A	156	LEU	0	-0.007	0.013	6.647	0.702	0.702	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.014	0.009	2.740	-3.895	-2.094	0.790	-0.804	-1.786	0.008
153	A	158	VAL	0	-0.016	-0.028	3.867	0.561	0.895	0.000	-0.040	-0.294	0.000
154	A	159	ASN	0	-0.007	0.004	4.967	0.392	0.609	-0.001	-0.008	-0.209	0.000
155	A	160	GLU	-1	-0.923	-0.983	7.204	3.097	3.097	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.895	-0.939	10.330	1.465	1.465	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.145	-0.069	10.366	-0.418	-0.418	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.849	-0.904	9.835	2.456	2.456	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.029	8.087	0.632	0.632	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.900	0.949	5.559	-5.301	-5.143	-0.001	-0.005	-0.152	0.000
161	A	166	ILE	0	-0.029	-0.019	7.411	-0.263	-0.263	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.041	-0.025	2.273	-3.821	-0.801	2.998	-1.095	-4.922	0.000
163	A	168	ASP	-1	-0.815	-0.924	3.267	-6.838	-5.365	0.064	-0.582	-0.956	-0.004
164	A	169	PHE	0	-0.070	-0.020	4.041	0.986	1.223	-0.001	-0.015	-0.221	0.000
165	A	170	GLY	0	0.035	0.023	3.787	-2.780	-2.120	0.005	-0.167	-0.497	-0.001
166	A	171	LEU	0	-0.087	-0.042	2.133	-2.870	-1.387	5.394	-1.594	-5.282	0.008
167	A	172	ALA	0	-0.041	-0.003	4.552	0.434	0.543	-0.001	-0.015	-0.094	0.000
168	A	173	ARG	1	0.805	0.883	2.317	5.055	6.218	2.203	-0.752	-2.614	-0.004
169	A	174	HIS	0	-0.073	-0.047	6.901	0.069	0.069	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.006	-0.012	8.677	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.935	-0.963	10.937	-0.445	-0.445	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.903	-0.920	12.985	-0.597	-0.597	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.794	-0.874	8.206	-1.695	-1.695	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.032	-0.031	10.265	0.038	0.038	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.060	-0.044	6.728	0.039	0.039	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.000	-0.007	7.621	-0.481	-0.481	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.033	-0.025	8.626	-0.077	-0.077	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.003	0.002	9.917	0.309	0.309	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.009	-0.002	12.602	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.062	0.019	14.064	0.055	0.055	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.833	0.918	15.583	0.822	0.822	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.035	-0.016	15.616	0.038	0.038	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.009	-0.034	14.412	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.911	0.970	15.736	1.037	1.037	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.052	0.028	20.107	0.046	0.046	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.008	0.014	23.177	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.746	-0.864	24.916	-0.370	-0.370	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.004	-0.005	20.072	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.072	-0.017	21.914	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.031	-0.024	26.049	0.015	0.015	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.064	-0.014	26.245	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.011	-0.001	27.332	0.011	0.011	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.019	-0.017	23.829	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.042	-0.008	25.863	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.004	0.035	19.760	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.106	0.063	23.474	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.108	0.018	19.402	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.013	-0.011	20.082	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.064	-0.032	18.553	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.710	-0.842	16.067	-0.678	-0.678	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.004	0.004	18.072	0.003	0.003	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.012	0.000	20.722	0.036	0.036	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.020	-0.020	15.997	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.012	16.030	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.067	0.034	17.316	0.035	0.035	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.102	-0.054	18.050	0.013	0.013	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.009	0.000	12.376	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.022	15.777	0.028	0.028	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	0.000	17.997	0.034	0.034	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.835	-0.895	14.733	-0.840	-0.840	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	0.003	12.928	0.003	0.003	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.030	0.022	16.689	0.049	0.049	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.106	-0.061	20.234	0.009	0.009	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.020	0.010	17.710	0.022	0.022	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.885	0.941	18.465	0.265	0.265	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.008	0.011	16.812	0.023	0.023	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.004	0.017	18.905	0.045	0.045	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.003	-0.016	21.013	0.044	0.044	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.029	0.012	20.603	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.030	0.019	21.655	0.028	0.028	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.048	-0.046	22.451	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.860	-0.931	24.641	-0.486	-0.486	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.074	0.002	22.247	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.017	0.000	26.188	0.023	0.023	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.834	-0.908	26.804	-0.416	-0.416	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.021	0.003	21.844	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.004	-0.004	25.920	0.018	0.018	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.934	0.964	28.533	0.329	0.329	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.041	-0.010	25.085	0.033	0.033	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.017	0.015	24.288	0.022	0.022	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.005	-0.009	27.669	0.026	0.026	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.905	0.979	28.465	0.318	0.318	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.003	0.010	26.461	0.017	0.017	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.002	-0.014	28.061	0.024	0.024	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.023	31.173	0.016	0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.011	0.011	33.601	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.023	-0.021	34.677	0.010	0.010	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.063	0.050	36.641	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.015	-0.012	39.238	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.946	-0.981	37.841	-0.122	-0.122	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.043	0.023	32.746	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.010	-0.007	36.495	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.906	0.952	38.692	0.118	0.118	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.781	0.864	33.846	0.173	0.173	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.035	0.004	34.227	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.003	0.000	35.278	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.022	0.001	34.836	0.012	0.012	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.753	-0.875	36.796	-0.181	-0.181	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.029	-0.006	36.568	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.028	0.012	34.300	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.865	0.918	36.043	0.190	0.190	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.039	0.020	38.779	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.018	0.030	33.912	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.028	-0.001	33.960	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.040	-0.029	37.635	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.044	-0.046	40.707	0.014	0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.071	-0.017	35.080	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.020	-0.009	39.445	0.010	0.010	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.056	-0.035	38.848	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.009	-0.012	35.164	0.009	0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.019	0.006	37.772	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.895	0.959	32.492	0.119	0.119	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.048	-0.019	32.273	0.010	0.010	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.007	-0.006	33.570	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.068	0.023	26.954	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.018	0.018	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.035	-0.021	32.499	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.028	-0.009	27.605	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.037	-0.023	23.486	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.008	0.002	27.892	0.022	0.022	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.049	-0.022	28.635	0.014	0.014	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.027	0.001	25.964	0.019	0.019	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.059	0.020	26.049	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.037	0.000	27.889	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.005	27.667	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.023	24.042	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.034	-0.025	25.615	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.846	-0.892	27.927	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.037	0.018	22.480	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.025	-0.008	21.757	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.862	-0.950	25.321	-0.148	-0.148	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.856	0.928	27.974	0.004	0.004	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.042	-0.007	20.466	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.030	-0.007	22.299	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.023	0.020	26.106	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.010	0.000	28.598	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.828	-0.909	29.693	-0.206	-0.206	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.048	0.014	26.374	0.010	0.010	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.856	-0.905	27.992	-0.181	-0.181	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.831	0.911	30.490	0.134	0.134	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.723	0.855	24.360	0.313	0.313	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.018	0.015	25.059	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.036	0.001	24.113	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.027	19.950	0.015	0.015	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.010	21.897	0.041	0.041	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.013	-0.015	24.200	0.006	0.006	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.016	23.160	0.010	0.010	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.002	20.143	0.005	0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.039	24.087	0.023	0.023	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.108	-0.063	26.098	0.003	0.003	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	-0.003	26.996	0.026	0.026	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.091	-0.058	21.050	0.016	0.016	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.001	-0.001	19.929	0.010	0.010	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.003	0.011	24.242	0.039	0.039	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.049	-0.014	22.974	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.029	-0.032	19.810	0.018	0.018	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.105	-0.066	22.919	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.798	-0.890	23.876	0.407	0.407	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.088	-0.040	24.341	0.015	0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.973	-0.982	26.102	0.283	0.283	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.920	-0.953	20.643	0.762	0.762	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.794	-0.859	20.344	0.420	0.420	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.016	0.021	18.245	-0.094	-0.094	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.025	-0.035	19.123	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.029	-0.014	15.808	0.048	0.048	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.888	-0.935	17.203	0.162	0.162	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.027	-0.028	17.678	-0.050	-0.050	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.023	0.019	12.643	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.851	-0.907	17.235	-0.267	-0.267	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.006	-0.018	16.104	-0.109	-0.109	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.030	-0.015	18.040	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.006	-0.013	13.828	0.011	0.011	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.721	-0.844	15.482	-0.715	-0.715	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.089	-0.030	19.182	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.900	0.951	21.799	0.297	0.297	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.905	-0.948	22.227	-0.395	-0.395	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.008	-0.005	21.134	0.025	0.025	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.012	-0.005	23.621	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.018	20.141	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.944	20.491	-0.300	-0.300	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.891	-0.935	21.642	-0.252	-0.252	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.004	-0.010	17.310	-0.020	-0.020	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.895	0.978	16.889	0.286	0.286	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.029	0.003	17.091	0.007	0.007	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.001	0.018	17.420	0.011	0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.030	11.751	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.012	-0.008	13.495	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.883	-0.942	15.520	-0.171	-0.171	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.916	-0.969	12.184	-0.284	-0.284	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.018	0.001	10.465	0.005	0.005	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.040	-0.011	12.269	0.073	0.073	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.028	-0.016	15.391	0.048	0.048	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.038	-0.006	8.954	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.008	12.813	0.040	0.040	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.088	-0.038	11.526	0.003	0.003	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.952	10.766	0.879	0.879	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:P36)