FMO DATABASE

FMODB ID: P8MYX

Calculation Name: 3ZYA-A-Xray12

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: 2017-08-22

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	-5733516.161322
FMO2-HF: Nuclear repulsion	5593569.943107
FMO2-HF: Total energy	-139946.218216
FMO2-MP2: Total energy	-140354.755705

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.
-79.916	-61.473	74.237	-22.860	-69.819	-0.077

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.
-79.916	-61.473	74.237	-22.86	-69.819	0.077

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 : 0.076 / q_NPA : 0.044

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	0.864	0.907	15.426	-0.317	-0.317	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.095	0.066	18.352	-0.044	-0.044	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.015	0.020	13.243	0.056	0.056	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.020	-0.025	14.325	-0.043	-0.043	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.907	0.949	16.224	-0.202	-0.202	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.030	0.011	14.354	0.003	0.003	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.902	-0.957	16.659	0.148	0.148	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.016	0.002	11.909	0.041	0.041	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.020	-0.017	10.124	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.929	0.982	14.473	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.023	-0.006	14.567	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.016	0.003	16.334	0.055	0.055	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.020	-0.009	7.028	0.002	0.002	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.884	-0.963	13.229	0.265	0.265	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.001	0.003	9.939	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.019	-0.004	11.124	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.875	-0.959	13.617	0.572	0.572	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.806	0.901	10.923	-0.895	-0.895	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.052	-0.038	8.934	0.164	0.164	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.012	0.008	12.125	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.015	-0.015	12.933	0.175	0.175	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.004	0.006	9.976	0.246	0.246	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.024	-0.009	8.577	-0.269	-0.269	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.008	-0.003	7.924	0.529	0.529	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.026	0.017	3.116	-2.817	-0.253	0.537	-0.939	-2.162	0.011
26	A	31	GLY	0	0.009	-0.018	4.109	-0.802	-0.513	0.001	-0.053	-0.237	0.000
27	A	32	SER	0	-0.030	-0.009	4.887	-0.363	-0.231	0.000	-0.012	-0.118	0.000
28	A	33	GLY	0	-0.002	-0.005	7.705	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.022	0.001	5.664	0.102	0.102	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.007	-0.025	2.471	-8.268	-4.085	8.578	-2.662	-10.099	-0.026
31	A	36	GLY	0	-0.025	0.002	4.591	0.601	0.720	-0.001	-0.018	-0.100	0.000
32	A	37	SER	0	-0.035	-0.032	6.542	0.704	0.704	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.057	0.039	2.905	-2.474	0.321	0.428	-0.702	-2.521	0.005
34	A	39	CYS	0	-0.057	-0.007	5.416	-0.556	-0.556	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.033	0.025	4.754	0.467	0.680	-0.001	-0.009	-0.203	0.000
36	A	41	ALA	0	-0.010	-0.013	6.380	-1.072	-1.072	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.033	-0.014	9.259	0.588	0.588	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.705	-0.825	10.045	1.055	1.055	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.033	-0.039	11.978	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.919	0.969	13.788	-0.715	-0.715	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.038	-0.030	11.809	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.013	0.023	14.697	0.013	0.013	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.024	0.018	10.643	0.138	0.138	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.928	0.968	7.343	-3.541	-3.541	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.004	0.000	6.012	0.687	0.687	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.007	-0.001	2.631	-1.119	0.429	2.034	-0.996	-2.586	0.005
47	A	52	VAL	0	-0.017	-0.013	2.903	-4.872	-2.871	0.272	-0.862	-1.410	-0.009
48	A	53	LYS	1	0.906	0.965	2.745	-11.579	-6.250	3.703	-2.548	-6.483	0.031
49	A	54	LYS	1	0.874	0.956	4.283	-1.336	-1.060	0.005	-0.052	-0.229	0.001
50	A	55	LEU	0	0.002	-0.005	7.170	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.042	0.000	9.914	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.809	0.902	13.463	0.406	0.406	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.010	0.022	11.758	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.055	0.007	13.586	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.022	0.024	17.078	0.022	0.022	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.040	0.010	18.784	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.114	0.048	19.087	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.002	0.003	17.248	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.043	-0.010	14.761	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.058	0.038	14.295	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.854	0.937	14.808	0.430	0.430	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.840	0.915	12.005	0.682	0.682	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.005	0.004	10.191	-0.097	-0.097	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.016	0.023	10.087	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.792	0.853	11.176	0.722	0.722	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.895	-0.948	4.612	-0.624	-0.495	-0.001	-0.010	-0.117	0.000
67	A	72	LEU	0	0.000	0.000	6.946	-0.363	-0.363	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.917	0.953	8.213	0.423	0.423	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.003	-0.003	8.306	0.028	0.028	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.021	-0.012	2.788	-1.268	-0.176	0.303	-0.261	-1.134	-0.003
71	A	76	LYS	1	0.752	0.864	6.369	0.641	0.641	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.047	-0.022	9.296	0.194	0.194	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.092	-0.024	7.980	0.169	0.169	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.944	0.966	9.340	0.163	0.163	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.075	0.033	11.231	0.076	0.076	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.821	-0.902	11.318	0.811	0.811	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.002	0.002	11.249	0.220	0.220	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.029	-0.013	7.429	-0.379	-0.379	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.051	-0.018	2.908	-1.943	0.377	0.761	-0.658	-2.423	0.004
80	A	85	GLY	0	0.080	0.044	5.586	-1.026	-1.026	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.073	-0.037	2.976	-0.241	0.371	0.070	-0.132	-0.551	-0.001
82	A	87	LEU	0	0.008	0.001	5.505	0.315	0.315	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.860	-0.933	6.011	0.453	0.453	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.014	0.002	5.594	-0.454	-0.454	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.021	-0.001	7.408	0.118	0.118	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.004	-0.026	10.134	0.019	0.019	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.004	12.922	0.003	0.003	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.054	0.003	15.827	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.925	0.936	17.947	-0.129	-0.129	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.017	-0.006	20.651	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.059	0.030	19.622	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.912	-0.967	20.910	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.910	-0.926	20.391	0.089	0.089	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.061	-0.025	13.105	0.020	0.020	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.067	-0.051	16.370	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.860	-0.925	12.405	0.128	0.128	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.008	-0.009	7.519	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.014	0.009	6.869	0.228	0.228	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.018	0.012	2.289	-1.606	-0.694	2.088	-0.906	-2.094	0.005
100	A	105	VAL	0	0.012	0.008	2.820	-2.529	-0.571	0.559	-0.841	-1.676	-0.010
101	A	106	THR	0	0.008	0.006	2.372	-2.560	-0.646	4.066	-1.270	-4.711	0.005
102	A	107	HIS	0	0.066	0.022	4.323	0.164	0.455	0.001	-0.024	-0.268	0.000
103	A	108	LEU	0	-0.079	-0.036	2.458	-3.930	-0.789	1.796	-1.519	-3.418	0.011
104	A	109	MET	0	-0.022	-0.007	1.703	-4.391	-14.915	19.417	-4.872	-4.021	0.036
105	A	110	GLY	0	0.015	-0.017	2.010	-11.445	-14.271	9.688	-1.501	-5.360	0.023
106	A	111	ALA	0	0.002	0.004	3.047	-5.035	-5.230	3.271	1.797	-4.873	-0.006
107	A	112	ASP	-1	-0.787	-0.874	2.431	-9.764	-7.807	0.734	0.048	-2.739	-0.005
108	A	113	LEU	0	0.062	0.022	4.078	0.812	1.042	0.005	-0.028	-0.207	0.000
109	A	114	ASN	0	-0.032	-0.019	6.946	1.124	1.124	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.015	-0.014	3.833	-1.071	-0.655	0.004	-0.067	-0.353	0.000
111	A	116	ILE	0	0.078	0.053	7.427	0.339	0.339	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.008	-0.008	9.760	0.149	0.149	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.800	0.904	10.556	1.603	1.603	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.051	-0.019	9.564	0.083	0.083	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.009	-0.001	12.321	0.111	0.111	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.927	0.981	15.499	0.135	0.135	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.010	0.006	13.819	0.064	0.064	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.012	-0.002	18.100	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.766	-0.901	20.076	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.842	-0.896	21.258	0.325	0.325	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.079	0.032	16.243	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.026	-0.009	16.534	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.029	-0.023	17.799	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.040	14.912	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.013	-0.009	11.285	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.024	-0.032	14.186	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.019	-0.010	16.462	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.017	-0.002	13.225	0.147	0.147	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.008	12.075	-0.103	-0.103	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.018	14.266	-0.115	-0.115	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.807	0.897	16.488	-0.478	-0.478	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.025	0.006	12.969	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.051	-0.040	13.219	-0.123	-0.123	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.877	0.944	15.047	0.048	0.048	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.038	12.277	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.009	0.008	9.907	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.081	-0.057	13.858	0.063	0.063	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.013	17.124	0.041	0.041	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.008	0.002	15.178	0.040	0.040	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.989	-0.997	17.294	-0.479	-0.479	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.040	0.000	11.611	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.040	-0.042	14.763	0.042	0.042	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.026	-0.010	7.948	0.299	0.299	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.876	0.934	12.139	0.789	0.789	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.934	-0.968	11.635	-1.646	-1.646	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.047	0.040	10.670	-0.307	-0.307	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.902	0.933	9.647	2.229	2.229	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.056	0.025	9.282	-0.292	-0.292	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.003	-0.015	5.718	0.126	0.126	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.099	-0.028	4.985	-2.212	-2.076	-0.001	-0.006	-0.130	0.000
151	A	156	LEU	0	-0.005	-0.003	6.293	0.441	0.441	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.007	0.012	3.396	-1.871	-1.025	0.042	-0.204	-0.685	0.000
153	A	158	VAL	0	-0.005	-0.020	4.140	0.164	0.408	0.000	-0.021	-0.223	0.000
154	A	159	ASN	0	-0.011	-0.005	6.091	0.987	0.987	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.971	-0.997	7.378	1.509	1.509	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.896	-0.928	10.514	1.649	1.649	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.123	-0.064	11.361	-0.430	-0.430	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.835	-0.889	9.997	2.114	2.114	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.035	-0.026	8.569	0.523	0.523	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.887	0.936	6.346	-3.283	-3.283	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.034	-0.019	7.159	-0.499	-0.499	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.018	0.006	1.888	-0.312	-5.283	15.818	-3.077	-7.771	0.001
163	A	168	ASP	-1	-0.889	-0.960	3.276	-4.468	-3.251	0.061	-0.446	-0.832	-0.001
164	A	169	PHE	0	0.019	0.004	4.982	0.382	0.477	-0.001	-0.009	-0.085	0.000
165	A	170	GLY	0	0.061	0.033	8.129	0.066	0.066	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.084	-0.044	11.095	0.113	0.113	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.005	0.004	9.404	0.157	0.157	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.905	0.934	10.726	1.175	1.175	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.144	0.087	10.270	0.263	0.263	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.074	-0.070	12.024	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.891	-0.935	15.108	-0.830	-0.830	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.900	-0.956	16.713	-0.493	-0.493	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.888	-0.919	17.403	-0.838	-0.838	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.077	-0.028	19.608	0.032	0.032	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.025	-0.032	15.123	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.017	-0.008	17.998	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.004	0.004	9.796	0.090	0.090	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.030	0.005	14.212	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.022	0.001	15.622	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.075	-0.048	12.528	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.868	0.950	15.851	0.696	0.696	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.047	-0.017	15.462	0.018	0.018	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.003	-0.035	13.852	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.915	0.978	16.311	1.111	1.111	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.043	0.026	19.281	0.064	0.064	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.002	22.040	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.763	-0.889	23.753	-0.507	-0.507	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.005	-0.003	18.707	0.014	0.014	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.112	-0.021	22.561	-0.040	-0.040	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.044	-0.028	23.706	0.005	0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.041	-0.027	24.862	0.035	0.035	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.063	0.047	26.230	0.024	0.024	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.007	0.015	27.186	0.033	0.033	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.027	-0.029	25.256	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.015	18.823	0.015	0.015	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.093	0.049	22.680	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.072	0.003	18.773	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.020	-0.012	19.143	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.037	-0.015	17.755	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.687	-0.833	15.167	-1.044	-1.044	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.021	-0.003	17.352	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.010	0.011	20.195	0.058	0.058	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.008	-0.016	16.046	0.009	0.009	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.010	16.192	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.049	0.025	17.457	0.041	0.041	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.101	-0.045	17.951	0.036	0.036	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.012	0.010	12.726	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.018	0.024	15.941	0.038	0.038	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.006	0.001	18.238	0.052	0.052	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.849	-0.895	14.556	-1.037	-1.037	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.031	-0.013	13.326	0.024	0.024	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.013	0.007	17.126	0.071	0.071	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.107	-0.066	20.754	0.028	0.028	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.040	-0.012	18.184	0.033	0.033	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.909	0.951	18.373	0.346	0.346	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.018	16.819	0.028	0.028	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.014	18.862	0.060	0.060	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.007	-0.012	20.845	0.055	0.055	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.022	0.010	20.487	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.036	0.025	21.496	0.038	0.038	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.030	-0.020	22.257	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.882	-0.964	24.489	-0.510	-0.510	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.044	0.008	23.001	0.017	0.017	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.002	0.006	26.063	0.013	0.013	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.836	-0.920	26.886	-0.458	-0.458	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.031	0.002	21.458	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.001	0.006	25.581	0.011	0.011	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.967	28.234	0.367	0.367	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.010	0.001	24.692	0.028	0.028	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.000	0.010	24.011	0.016	0.016	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.032	-0.022	27.590	0.026	0.026	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.940	0.981	30.654	0.305	0.305	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.012	0.014	26.445	0.021	0.021	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.013	-0.024	28.268	0.025	0.025	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.003	0.010	31.210	0.018	0.018	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.030	-0.025	33.829	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	0.015	33.976	0.014	0.014	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.035	0.013	36.290	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.042	0.003	38.548	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.810	-0.906	39.651	-0.190	-0.190	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.011	-0.002	32.214	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.029	0.015	34.838	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.765	0.866	36.547	0.177	0.177	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.860	0.937	32.854	0.267	0.267	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.051	0.003	31.256	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.025	-0.026	31.174	0.016	0.016	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.009	0.002	31.546	0.007	0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.923	-0.981	33.523	-0.244	-0.244	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.002	0.003	34.280	0.006	0.006	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.009	0.009	32.130	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.914	0.949	34.092	0.257	0.257	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.056	0.028	36.909	0.012	0.012	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.017	0.021	33.395	0.010	0.010	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.005	-0.006	33.604	0.005	0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.005	-0.007	36.497	0.007	0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.083	-0.030	38.875	0.012	0.012	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.057	-0.023	33.857	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	0.001	38.211	0.009	0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.001	-0.009	38.300	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.020	-0.008	34.475	0.005	0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.012	0.021	37.426	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.929	0.971	32.194	0.220	0.220	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.029	0.001	32.022	0.012	0.012	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.000	-0.012	33.720	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.071	0.010	27.391	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.050	0.035	30.005	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.051	-0.027	32.073	0.013	0.013	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.053	-0.012	26.753	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.018	23.548	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.022	0.008	27.434	0.025	0.025	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.028	-0.018	27.874	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.002	0.017	25.724	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.023	0.001	26.345	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.040	0.006	27.934	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.009	0.012	28.156	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.047	0.024	24.095	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.017	25.682	-0.036	-0.036	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.827	-0.899	27.924	-0.160	-0.160	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.005	0.000	22.673	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.011	21.977	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.965	-0.982	25.470	-0.220	-0.220	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.879	0.945	27.817	0.162	0.162	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.009	0.012	20.849	-0.027	-0.027	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.036	-0.011	22.454	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.006	0.007	26.020	0.025	0.025	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.024	-0.014	27.811	-0.027	-0.027	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.827	-0.924	28.768	-0.289	-0.289	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.063	0.036	25.573	0.006	0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.938	-0.958	27.169	-0.292	-0.292	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.821	0.897	29.818	0.244	0.244	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.728	0.863	23.165	0.479	0.479	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.002	0.020	24.552	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.058	0.009	23.217	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.070	0.023	19.128	0.020	0.020	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.023	0.008	21.098	0.038	0.038	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.019	-0.016	23.457	0.014	0.014	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.015	-0.014	22.779	0.022	0.022	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	0.001	20.131	0.014	0.014	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.035	24.010	0.032	0.032	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.109	-0.054	26.133	0.018	0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.037	0.002	27.065	0.018	0.018	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.085	-0.066	21.345	0.015	0.015	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.009	20.277	0.003	0.003	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.016	-0.003	24.599	0.029	0.029	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.028	-0.008	24.176	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.068	-0.065	20.445	0.053	0.053	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.118	-0.059	23.414	0.004	0.004	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.813	-0.914	24.616	0.222	0.222	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.065	-0.028	24.798	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.979	-0.977	25.593	0.096	0.096	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.894	-0.942	21.545	0.407	0.407	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.805	-0.875	20.241	0.081	0.081	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.018	0.018	17.792	-0.070	-0.070	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.029	-0.033	18.638	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.021	-0.017	15.693	0.038	0.038	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.903	-0.936	17.269	-0.111	-0.111	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.015	-0.025	17.730	-0.067	-0.067	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.011	0.007	12.915	-0.015	-0.015	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.866	-0.933	17.445	-0.325	-0.325	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.002	-0.008	16.428	-0.067	-0.067	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.008	0.004	18.546	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.009	-0.008	14.321	0.029	0.029	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.721	-0.833	15.867	-0.644	-0.644	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.084	-0.023	19.784	0.010	0.010	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.942	0.976	22.060	0.272	0.272	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.938	-0.972	22.603	-0.316	-0.316	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.012	20.997	0.023	0.023	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.023	-0.001	23.401	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.022	-0.017	20.043	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.941	20.448	-0.142	-0.142	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.872	-0.920	21.816	-0.182	-0.182	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.026	-0.016	17.257	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.905	0.971	17.009	0.075	0.075	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.037	0.009	17.247	0.017	0.017	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.020	0.004	17.531	0.004	0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.026	-0.032	12.061	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	0.004	13.648	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.869	-0.934	15.476	-0.120	-0.120	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.920	-0.960	12.325	-0.359	-0.359	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.020	-0.006	10.391	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.030	-0.014	12.206	0.036	0.036	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.050	-0.018	15.134	0.024	0.024	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.041	-0.008	8.714	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.020	-0.010	12.695	0.069	0.069	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.107	-0.051	11.406	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.908	-0.944	10.482	0.550	0.550	0.000	0.000	0.000	0.000

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