FMO DATABASE

FMODB ID: PGR1X

Calculation Name: 3ZYA-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-amino-phenylamino-dibenzosuberone

ligand 3-letter code: 2A8

PDB ID: 3ZYA

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	-5757334.078838
FMO2-HF: Nuclear repulsion	5617389.808192
FMO2-HF: Total energy	-139944.270646
FMO2-MP2: Total energy	-140353.477271

3D Structure

Snapshot

Ligand structure

2A8

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.
-82.751	-63.135	74.438	-23.455	-70.601	-0.085

Interactive mode: IFIE and PIEDA for fragment #347(A:400:2A8)

Summations of interaction energy for fragment #347(A:400:2A8)

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.
-82.751	-63.135	74.438	-23.455	-70.601	0.085

Interaction energy analysis for fragmet #347(A:400:2A8)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.050

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	0.865	0.907	15.389	-0.348	-0.348	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.064	18.334	-0.051	-0.051	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.020	13.232	0.068	0.068	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.024	-0.028	14.339	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.908	0.947	16.206	-0.171	-0.171	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.030	0.010	14.252	0.005	0.005	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.904	-0.957	16.645	0.107	0.107	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.016	0.001	11.899	0.054	0.054	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.014	-0.013	10.093	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.919	0.978	14.473	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.025	-0.008	14.549	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.018	0.005	16.319	0.066	0.066	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.025	-0.009	7.008	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.883	-0.961	13.234	0.251	0.251	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.003	0.003	9.915	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.003	11.121	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.872	-0.957	13.596	0.622	0.622	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.800	0.893	10.920	-1.073	-1.073	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.042	-0.031	8.909	0.192	0.192	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.012	0.008	12.103	-0.173	-0.173	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.013	12.911	0.184	0.184	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.006	0.005	9.945	0.261	0.261	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.025	-0.009	8.568	-0.287	-0.287	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.004	-0.017	7.923	0.554	0.554	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.026	0.017	3.119	-2.839	-0.260	0.550	-0.940	-2.189	0.011
26	A	31	GLY	0	0.014	-0.017	4.184	-0.874	-0.587	0.001	-0.052	-0.236	0.000
27	A	32	SER	0	-0.037	-0.014	4.891	-0.416	-0.280	0.000	-0.012	-0.123	0.000
28	A	33	GLY	0	-0.005	-0.005	7.645	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.007	0.007	5.696	0.013	0.013	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.015	-0.031	2.426	-8.535	-4.352	8.713	-2.711	-10.186	-0.027
31	A	36	GLY	0	-0.013	0.012	4.571	0.183	0.305	-0.001	-0.019	-0.103	0.000
32	A	37	SER	0	-0.043	-0.036	6.577	0.695	0.695	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.059	0.039	2.852	-2.477	0.328	0.446	-0.705	-2.546	0.005
34	A	39	CYS	0	-0.043	0.003	5.399	-0.672	-0.544	-0.001	-0.008	-0.119	0.000
35	A	40	ALA	0	0.035	0.027	4.743	0.525	0.740	-0.001	-0.009	-0.205	0.000
36	A	41	ALA	0	-0.009	-0.010	6.366	-1.133	-1.133	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.037	-0.016	9.239	0.627	0.627	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.702	-0.821	10.017	1.244	1.244	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.032	-0.038	11.959	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.915	0.966	13.761	-0.850	-0.850	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.033	-0.028	11.738	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.010	0.022	14.681	0.021	0.021	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.029	0.019	10.601	0.143	0.143	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.924	0.966	7.302	-3.771	-3.771	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	0.001	5.987	0.735	0.735	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	-0.004	2.600	-1.286	0.243	2.155	-1.036	-2.649	0.006
47	A	52	VAL	0	-0.014	-0.013	2.885	-4.754	-2.727	0.298	-0.877	-1.449	-0.010
48	A	53	LYS	1	0.890	0.953	2.667	-6.597	-1.060	3.967	-2.781	-6.723	0.034
49	A	54	LYS	1	0.864	0.948	4.280	-1.196	-0.917	0.005	-0.052	-0.232	0.001
50	A	55	LEU	0	0.009	-0.003	7.169	-0.199	-0.199	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.032	-0.007	9.914	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.799	0.896	13.462	0.798	0.798	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.012	0.020	11.760	-0.095	-0.095	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.046	-0.001	13.593	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.002	0.016	17.082	0.046	0.046	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.013	-0.027	18.779	0.024	0.024	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.095	0.037	19.088	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.009	0.009	16.912	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.061	-0.020	14.481	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.048	0.033	14.295	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.843	0.928	14.804	0.586	0.586	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.863	0.917	11.704	1.063	1.063	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.016	0.018	10.200	-0.184	-0.184	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.009	0.019	10.080	-0.098	-0.098	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.795	0.848	11.011	1.056	1.056	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.877	-0.934	4.326	-3.152	-3.009	0.000	-0.021	-0.122	0.000
67	A	72	LEU	0	0.000	-0.001	6.930	-0.310	-0.310	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.915	0.950	8.200	0.593	0.593	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.002	-0.001	8.278	0.080	0.080	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.022	-0.012	2.772	-1.133	-0.035	0.334	-0.276	-1.157	-0.003
71	A	76	LYS	1	0.742	0.851	6.347	0.784	0.784	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.045	-0.020	9.275	0.220	0.220	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.105	-0.031	7.950	0.189	0.189	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.943	0.964	9.318	0.099	0.099	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.083	0.039	11.229	0.057	0.057	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.825	-0.902	11.461	1.129	1.129	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.003	0.002	11.239	0.234	0.234	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.036	-0.016	7.682	-0.403	-0.403	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.052	-0.021	3.070	-1.850	0.391	0.721	-0.615	-2.346	0.005
80	A	85	GLY	0	0.083	0.048	5.626	-1.180	-1.180	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.064	-0.033	2.926	-0.058	0.570	0.082	-0.138	-0.572	-0.001
82	A	87	LEU	0	0.003	-0.003	5.501	0.222	0.222	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.867	-0.937	5.982	0.516	0.516	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.014	0.007	5.574	-0.413	-0.413	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.015	-0.003	7.392	0.107	0.107	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.001	-0.026	10.128	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.002	-0.005	12.917	0.016	0.016	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.058	-0.001	15.814	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.930	0.942	17.939	-0.098	-0.098	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.012	-0.006	20.587	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.062	0.033	19.577	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.911	-0.966	20.904	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.923	-0.932	20.382	0.046	0.046	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.061	-0.024	13.102	0.014	0.014	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.062	-0.049	16.394	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.856	-0.923	12.403	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.011	-0.007	7.507	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.011	0.009	6.861	0.159	0.159	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.021	0.013	2.259	-1.572	-0.714	2.232	-0.940	-2.149	0.005
100	A	105	VAL	0	0.014	0.010	2.805	-2.377	-0.430	0.606	-0.850	-1.703	-0.010
101	A	106	THR	0	0.000	0.003	2.347	-2.483	-0.655	4.261	-1.312	-4.777	0.006
102	A	107	HIS	0	0.067	0.022	4.319	0.144	0.431	0.001	-0.026	-0.262	0.000
103	A	108	LEU	0	-0.079	-0.035	2.432	-3.732	-0.617	1.860	-1.530	-3.445	0.011
104	A	109	MET	0	-0.029	-0.010	1.671	-4.470	-16.320	21.388	-5.592	-3.945	0.037
105	A	110	GLY	0	0.019	-0.015	2.032	-11.077	-13.787	9.534	-1.442	-5.381	0.023
106	A	111	ALA	0	0.004	0.003	3.029	-5.196	-5.405	3.323	1.821	-4.935	-0.006
107	A	112	ASP	-1	-0.797	-0.871	2.430	-9.425	-7.465	0.738	0.051	-2.749	-0.005
108	A	113	LEU	0	0.065	0.024	4.078	0.778	1.011	0.005	-0.028	-0.210	0.000
109	A	114	ASN	0	-0.042	-0.029	7.051	1.090	1.090	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.005	-0.005	3.811	-1.055	-0.629	0.004	-0.071	-0.360	0.000
111	A	116	ILE	0	0.081	0.054	7.405	0.325	0.325	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.010	-0.008	9.743	0.128	0.128	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.804	0.903	10.520	1.559	1.559	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.050	-0.016	9.604	0.070	0.070	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.009	-0.002	12.305	0.118	0.118	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.920	0.978	15.481	0.090	0.090	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.014	0.008	13.804	0.064	0.064	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.016	-0.004	18.087	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.762	-0.896	20.075	0.038	0.038	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.841	-0.894	21.258	0.427	0.427	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.088	0.034	16.241	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.008	16.533	0.001	0.001	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.028	-0.025	17.799	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.077	0.043	14.914	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.017	-0.011	11.272	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.028	-0.035	14.186	-0.106	-0.106	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.023	-0.014	16.462	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.021	-0.003	13.225	0.183	0.183	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.046	-0.011	12.059	-0.097	-0.097	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.014	-0.016	14.266	-0.130	-0.130	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.802	0.893	16.426	-0.675	-0.675	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.024	0.005	13.208	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.050	-0.040	13.339	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.870	0.938	15.210	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.051	0.040	12.397	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.007	0.007	10.050	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.080	-0.057	13.997	0.049	0.049	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.063	-0.012	17.227	0.033	0.033	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.007	0.000	15.245	0.038	0.038	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.988	-0.996	17.350	-0.547	-0.547	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.036	0.001	11.612	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.041	-0.040	14.874	0.059	0.059	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.016	-0.004	7.984	0.292	0.292	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.900	0.927	12.049	0.891	0.891	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.709	-0.823	11.460	-1.992	-1.992	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.060	0.048	10.686	-0.369	-0.369	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.758	0.872	9.636	2.661	2.661	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.070	0.032	9.284	-0.290	-0.290	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.003	-0.015	5.738	0.249	0.249	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.097	-0.029	4.984	-2.366	-2.235	-0.001	-0.006	-0.125	0.000
151	A	156	LEU	0	-0.006	-0.002	6.304	0.514	0.514	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.012	3.400	-1.923	-1.075	0.043	-0.210	-0.681	0.000
153	A	158	VAL	0	-0.003	-0.017	4.140	0.125	0.371	0.000	-0.021	-0.225	0.000
154	A	159	ASN	0	-0.010	-0.007	6.091	0.999	0.999	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.972	-0.997	7.378	1.693	1.693	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.926	10.510	1.841	1.841	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.128	-0.066	11.356	-0.457	-0.457	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.828	-0.885	9.977	2.415	2.415	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.035	-0.025	8.569	0.548	0.548	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.888	0.938	6.327	-4.024	-4.024	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.033	-0.020	7.159	-0.510	-0.510	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.015	0.005	2.104	-0.483	-3.510	13.116	-2.377	-7.712	0.006
163	A	168	ASP	-1	-0.882	-0.954	3.313	-10.864	-9.370	0.060	-0.659	-0.894	-0.003
164	A	169	PHE	0	0.013	-0.010	4.853	0.742	0.844	-0.001	-0.011	-0.091	0.000
165	A	170	GLY	0	0.016	0.009	8.029	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.114	0.170	10.921	0.121	0.121	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.025	-0.061	10.798	-0.086	-0.086	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.462	0.689	12.578	1.846	1.846	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.053	-0.014	6.527	1.124	1.124	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.064	-0.075	10.903	0.022	0.022	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.879	-0.919	10.173	-2.182	-2.182	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.824	-0.885	11.201	-0.840	-0.840	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.759	-0.853	12.668	-1.241	-1.241	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.048	-0.027	10.447	0.008	0.008	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.088	-0.073	15.511	0.089	0.089	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.010	0.022	18.090	0.103	0.103	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.002	-0.011	15.248	0.092	0.092	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.016	0.005	16.331	-0.152	-0.152	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.122	0.098	14.959	0.119	0.119	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.071	-0.074	13.651	0.073	0.073	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.941	0.933	15.213	0.876	0.876	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.049	-0.007	15.470	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.025	-0.046	13.802	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.924	0.990	16.316	1.262	1.262	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.059	0.033	19.279	0.074	0.074	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.026	0.006	21.950	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.765	-0.885	23.653	-0.568	-0.568	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	-0.003	18.565	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.118	-0.028	22.405	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.038	-0.024	23.528	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.041	-0.027	24.686	0.043	0.043	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.063	0.046	26.075	0.028	0.028	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.009	-0.002	27.032	0.040	0.040	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.018	0.003	25.163	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.010	0.034	18.949	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.094	0.049	22.649	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.074	0.005	18.702	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.009	19.177	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.039	-0.015	17.710	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.833	15.196	-1.150	-1.150	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.018	-0.001	17.379	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.011	0.011	20.262	0.061	0.061	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.015	-0.020	16.036	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.018	0.012	16.104	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.049	0.028	17.456	0.050	0.050	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.104	-0.048	17.961	0.032	0.032	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.006	12.705	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.027	15.943	0.046	0.046	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.008	0.001	18.238	0.054	0.054	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.887	14.557	-1.047	-1.047	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.029	-0.012	13.310	0.026	0.026	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.009	0.009	17.126	0.073	0.073	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.108	-0.065	20.669	0.028	0.028	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.047	-0.014	18.168	0.030	0.030	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.915	0.953	18.350	0.334	0.334	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.020	0.012	16.844	0.023	0.023	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.018	18.863	0.061	0.061	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.006	-0.015	20.828	0.054	0.054	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.007	0.001	20.497	-0.071	-0.071	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.021	0.016	21.498	0.040	0.040	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.046	-0.033	22.259	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.880	-0.948	24.471	-0.577	-0.577	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.033	0.000	22.943	0.027	0.027	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.002	0.007	26.063	0.013	0.013	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.834	-0.917	26.886	-0.499	-0.499	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.022	0.001	21.401	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.003	0.003	25.583	0.016	0.016	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.949	0.968	28.236	0.412	0.412	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.009	0.002	24.675	0.034	0.034	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.003	0.008	23.966	0.019	0.019	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.033	-0.023	27.592	0.031	0.031	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.940	0.981	30.652	0.327	0.327	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.014	0.013	26.428	0.024	0.024	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.018	-0.024	28.251	0.028	0.028	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.008	0.006	31.212	0.020	0.020	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.037	-0.030	33.832	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.003	0.016	33.991	0.016	0.016	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.037	0.014	36.229	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.045	0.003	38.494	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.810	-0.893	39.611	-0.213	-0.213	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.008	-0.001	32.166	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.036	0.019	34.775	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.740	0.842	36.456	0.203	0.203	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.862	0.933	32.783	0.294	0.294	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.051	0.002	31.102	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.025	-0.027	31.014	0.018	0.018	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.005	0.003	31.363	0.007	0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.924	-0.983	33.367	-0.287	-0.287	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.001	0.005	34.082	0.009	0.009	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.015	0.009	32.012	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.911	0.946	33.940	0.298	0.298	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.060	0.031	36.779	0.016	0.016	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.024	0.025	33.382	0.002	0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.007	-0.007	33.578	0.008	0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.003	-0.006	36.496	0.009	0.009	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.089	-0.035	38.879	0.013	0.013	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.057	-0.025	33.841	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	0.002	38.206	0.011	0.011	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.012	0.000	38.302	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.009	34.488	0.007	0.007	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.010	0.022	37.428	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.922	0.965	32.183	0.223	0.223	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.024	0.004	32.004	0.014	0.014	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.011	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.074	0.012	27.382	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.049	0.034	30.006	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.048	-0.026	32.073	0.016	0.016	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.053	-0.013	26.745	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.042	-0.019	23.547	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.023	0.008	27.434	0.028	0.028	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.030	-0.018	27.874	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.004	0.015	25.721	0.020	0.020	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.014	-0.005	26.346	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.044	0.011	27.933	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.012	0.013	28.145	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.050	0.025	24.092	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.015	25.682	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.826	-0.898	27.924	-0.145	-0.145	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.007	-0.002	22.651	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.018	-0.011	21.955	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.958	-0.979	25.469	-0.219	-0.219	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.877	0.943	27.814	0.145	0.145	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.013	20.909	-0.033	-0.033	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.014	22.441	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.007	0.007	26.019	0.024	0.024	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.023	-0.015	27.804	-0.032	-0.032	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.822	-0.918	28.743	-0.317	-0.317	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.046	0.032	25.558	0.024	0.024	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.899	-0.941	27.192	-0.318	-0.318	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.807	0.889	29.839	0.262	0.262	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.721	0.854	23.094	0.520	0.520	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.001	0.019	24.661	0.005	0.005	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.066	0.013	23.324	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.023	19.253	0.023	0.023	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.005	21.251	0.045	0.045	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.012	-0.010	23.639	0.016	0.016	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.015	22.908	0.023	0.023	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.015	-0.001	20.288	0.015	0.015	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.034	24.010	0.035	0.035	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.110	-0.052	26.124	0.019	0.019	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.041	0.005	27.064	0.023	0.023	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.090	-0.072	21.340	0.018	0.018	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.010	20.275	0.007	0.007	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.016	-0.004	24.599	0.034	0.034	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.028	-0.008	24.170	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.067	-0.067	20.442	0.061	0.061	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.114	-0.048	23.414	0.004	0.004	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.820	-0.916	24.611	0.301	0.301	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.055	-0.022	25.082	0.003	0.003	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.978	-0.978	25.860	0.158	0.158	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.895	-0.944	21.533	0.552	0.552	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.806	-0.882	20.516	0.182	0.182	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.014	0.022	18.056	-0.086	-0.086	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.033	18.880	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.017	-0.018	15.830	0.047	0.047	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.903	-0.936	17.325	-0.063	-0.063	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.018	-0.025	17.706	-0.072	-0.072	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.016	0.007	12.893	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.871	-0.931	17.422	-0.386	-0.386	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.011	-0.005	16.393	-0.100	-0.100	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.015	0.000	18.527	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.011	-0.006	14.303	0.031	0.031	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.716	-0.825	15.714	-0.870	-0.870	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.091	-0.025	19.708	0.008	0.008	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.941	0.974	22.050	0.362	0.362	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.937	-0.971	22.592	-0.441	-0.441	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.028	-0.013	20.988	0.034	0.034	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.022	-0.003	23.395	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.022	-0.014	20.036	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.939	20.446	-0.250	-0.250	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.876	-0.921	21.814	-0.266	-0.266	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.014	17.246	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.905	0.972	17.005	0.185	0.185	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.035	0.010	17.243	0.023	0.023	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.024	0.002	17.510	0.011	0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.023	-0.030	12.040	-0.048	-0.048	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.022	0.002	13.638	0.013	0.013	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.870	-0.934	15.464	-0.166	-0.166	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.920	-0.955	12.296	-0.398	-0.398	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.018	-0.004	10.375	0.009	0.009	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.035	-0.014	12.192	0.063	0.063	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.042	-0.014	15.036	0.040	0.040	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.040	-0.008	8.691	-0.020	-0.020	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.009	12.673	0.069	0.069	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.106	-0.052	11.392	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.907	-0.943	10.467	0.703	0.703	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:400:2A8)