FMO DATABASE

FMODB ID: PL49P

Calculation Name: 3QUD-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone

ligand 3-letter code: N3F

PDB ID: 3QUD

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	-5704370.525869
FMO2-HF: Nuclear repulsion	5564502.308557
FMO2-HF: Total energy	-139868.217312
FMO2-MP2: Total energy	-140276.535113

3D Structure

Snapshot

Ligand structure

N3F

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.
-115.583	-74.666	50.761	-25.215	-66.461	-0.036

Interactive mode: IFIE and PIEDA for fragment #347(A:361:N3F)

Summations of interaction energy for fragment #347(A:361:N3F)

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.
-115.583	-74.666	50.761	-25.215	-66.461	0.036

Interaction energy analysis for fragmet #347(A:361:N3F)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.011

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

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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	0.854	0.905	15.469	-0.456	-0.456	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.045	0.048	18.563	-0.038	-0.038	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.055	0.025	13.330	0.059	0.059	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.025	-0.029	14.435	-0.077	-0.077	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.908	0.947	16.373	-0.371	-0.371	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.020	0.013	15.252	0.015	0.015	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.942	-0.967	16.868	0.456	0.456	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.018	-0.010	12.307	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.001	-0.003	12.335	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.948	0.973	15.648	-0.175	-0.175	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.020	0.001	13.465	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.025	0.020	16.040	0.066	0.066	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.006	-0.001	7.271	0.002	0.002	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.881	-0.948	13.382	0.442	0.442	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.012	0.008	10.147	0.023	0.023	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.012	11.388	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.848	-0.947	13.842	0.714	0.714	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.799	0.902	11.624	-1.065	-1.065	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.042	-0.014	9.351	0.155	0.155	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.008	0.006	12.356	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.012	-0.013	13.073	0.139	0.139	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.001	0.005	10.345	0.195	0.195	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.005	0.004	8.694	-0.395	-0.395	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.014	7.693	0.568	0.568	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.030	0.019	3.103	-1.772	-0.175	0.159	-0.487	-1.269	0.004
26	A	31	GLY	0	0.070	0.035	5.001	-1.195	-1.016	-0.001	-0.008	-0.170	0.000
27	A	32	SER	0	-0.056	-0.022	5.935	0.901	0.901	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.048	0.028	6.650	-0.753	-0.753	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.045	-0.021	7.667	0.293	0.293	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.001	-0.007	6.837	0.140	0.140	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.060	0.042	7.725	0.142	0.142	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.087	-0.039	7.140	-0.563	-0.563	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.022	0.008	2.389	-2.979	-0.111	1.722	-1.041	-3.549	0.012
34	A	39	CYS	0	-0.033	0.003	5.600	-1.311	-1.311	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.027	0.017	4.862	0.951	0.951	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.007	0.005	6.465	-0.882	-0.882	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.014	-0.008	9.658	0.430	0.430	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.727	-0.850	10.433	1.226	1.226	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.043	12.411	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.918	0.968	14.497	-0.764	-0.764	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.001	-0.001	12.634	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.017	0.000	15.346	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.009	0.011	10.925	0.122	0.122	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.955	0.971	6.715	-3.870	-3.870	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.015	0.006	6.270	0.538	0.538	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.004	-0.002	2.606	-1.318	0.581	1.047	-0.816	-2.130	0.005
47	A	52	VAL	0	-0.001	-0.008	3.099	-4.085	-2.431	0.114	-0.704	-1.064	-0.007
48	A	53	LYS	1	0.892	0.959	2.668	-14.831	-8.515	5.575	-3.924	-7.966	0.054
49	A	54	LYS	1	0.871	0.950	4.474	-2.747	-2.481	0.003	-0.078	-0.191	0.001
50	A	55	LEU	0	0.014	-0.001	5.303	0.214	0.214	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.036	-0.025	8.810	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.859	0.918	12.064	-0.228	-0.228	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.077	0.050	11.282	-0.114	-0.114	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.018	12.895	-0.141	-0.141	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.018	0.031	16.366	0.060	0.060	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	0.000	17.818	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.113	0.042	18.261	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.007	-0.002	15.846	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.103	-0.055	13.994	-0.157	-0.157	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.062	0.044	13.132	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.859	0.949	14.055	0.558	0.558	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.894	0.954	9.940	0.687	0.687	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.007	-0.017	9.223	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.013	0.017	9.284	-0.243	-0.243	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.812	0.880	10.351	1.186	1.186	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.881	-0.945	3.325	-5.988	-4.776	0.050	-0.608	-0.654	-0.005
67	A	72	LEU	0	-0.006	-0.001	6.623	-0.444	-0.444	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.898	0.924	7.986	0.767	0.767	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.023	0.004	6.848	0.121	0.121	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.013	-0.024	2.518	-0.605	0.294	0.570	-0.325	-1.144	-0.003
71	A	76	LYS	1	0.762	0.873	6.770	0.942	0.942	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.049	-0.021	9.587	0.245	0.245	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.085	-0.017	8.508	0.198	0.198	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.932	0.961	10.441	0.417	0.417	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.053	12.485	0.059	0.059	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.855	-0.925	11.809	0.378	0.378	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.010	-0.007	10.963	0.175	0.175	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.029	-0.014	8.799	-0.360	-0.360	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.058	-0.013	2.784	-1.522	-0.368	3.221	-0.783	-3.592	0.003
80	A	85	GLY	0	0.066	0.039	6.603	-0.399	-0.399	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.037	-0.017	3.497	0.084	0.460	0.012	-0.079	-0.309	0.000
82	A	87	LEU	0	-0.003	-0.003	6.232	0.158	0.158	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.861	-0.939	6.693	0.664	0.664	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.009	0.008	6.092	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.003	0.008	7.800	0.043	0.043	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.002	-0.024	10.053	0.064	0.064	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.009	-0.005	12.908	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.033	0.010	16.010	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.910	0.932	18.022	-0.275	-0.275	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.037	-0.010	20.586	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.072	0.035	19.436	0.012	0.012	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.899	-0.964	20.770	0.026	0.026	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.920	-0.941	20.991	0.213	0.213	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.052	-0.018	12.790	0.044	0.044	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.044	-0.042	16.678	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.946	-0.963	12.878	0.500	0.500	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.028	0.000	7.443	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.009	6.949	0.346	0.346	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.011	2.335	-1.779	-0.896	2.095	-0.885	-2.093	0.004
100	A	105	VAL	0	0.005	0.006	2.990	-0.799	0.727	0.272	-0.614	-1.184	-0.007
101	A	106	THR	0	0.009	-0.006	2.155	-2.422	-1.026	3.597	-1.144	-3.849	-0.001
102	A	107	HIS	0	0.067	0.025	4.336	0.665	0.898	0.000	-0.015	-0.218	0.000
103	A	108	LEU	0	-0.090	-0.042	2.814	-2.032	0.437	0.368	-0.875	-1.961	0.004
104	A	109	MET	0	0.006	0.006	2.019	-6.548	-7.239	5.796	-1.885	-3.220	0.023
105	A	110	GLY	0	-0.038	-0.036	2.023	-11.398	-11.929	6.401	-1.738	-4.132	0.026
106	A	111	ALA	0	0.031	0.025	2.823	-7.077	-5.312	3.364	-0.587	-4.543	-0.003
107	A	112	ASP	-1	-0.791	-0.882	2.390	-12.184	-9.675	2.881	-0.631	-4.759	-0.034
108	A	113	LEU	0	0.028	-0.003	3.786	0.563	0.748	0.007	-0.002	-0.190	0.000
109	A	114	ASN	0	-0.026	-0.017	5.657	0.747	0.747	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.025	-0.002	3.457	-1.873	-1.055	0.024	-0.289	-0.552	-0.002
111	A	116	ILE	0	0.017	0.002	6.997	0.460	0.460	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.020	0.028	9.258	0.261	0.261	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.943	0.961	10.483	0.496	0.496	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.079	-0.029	12.352	0.086	0.086	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.024	-0.033	14.919	0.143	0.143	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.929	0.984	16.169	0.212	0.212	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.018	0.025	13.162	0.046	0.046	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.037	-0.035	17.588	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.763	-0.909	19.758	-0.134	-0.134	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.855	-0.930	21.522	0.035	0.035	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.024	0.018	16.195	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.009	0.001	16.732	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.008	0.012	17.898	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.063	0.040	14.951	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.005	0.003	11.636	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.027	14.560	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.043	-0.044	16.729	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	0.009	13.399	0.117	0.117	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.008	12.257	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.021	-0.019	14.514	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.823	0.919	16.312	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.035	0.010	13.702	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.037	-0.031	13.661	-0.137	-0.137	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.899	0.960	15.716	0.230	0.230	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.043	0.030	13.112	0.027	0.027	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	0.016	10.799	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.091	-0.063	14.500	0.090	0.090	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.063	-0.032	17.634	0.064	0.064	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.003	0.002	15.774	0.058	0.058	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.968	-0.996	17.622	-0.699	-0.699	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.033	0.002	11.676	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.026	-0.024	14.788	0.055	0.055	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.038	-0.013	7.656	0.375	0.375	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.880	0.914	12.004	1.054	1.054	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.937	-0.960	10.604	-1.760	-1.760	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.041	0.026	10.293	-0.246	-0.246	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.791	0.893	9.202	2.724	2.724	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.063	0.034	8.790	-0.235	-0.235	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.037	0.011	5.407	-0.081	-0.081	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.062	-0.026	5.177	-0.308	-0.169	-0.001	-0.005	-0.132	0.000
151	A	156	LEU	0	0.012	0.021	6.739	0.066	0.066	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.027	0.013	3.615	-1.345	-0.611	0.023	-0.181	-0.576	0.000
153	A	158	VAL	0	-0.020	-0.035	4.483	-0.096	0.088	0.000	-0.015	-0.169	0.000
154	A	159	ASN	0	-0.020	-0.008	6.357	0.888	0.888	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.947	-0.997	7.578	0.917	0.917	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.935	-0.947	10.832	1.163	1.163	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.105	-0.055	11.521	-0.368	-0.368	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.853	-0.910	10.470	1.454	1.454	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.032	-0.023	8.948	0.485	0.485	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.886	0.941	5.861	-2.760	-2.760	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.021	-0.011	7.570	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.032	-0.017	2.926	-3.797	-0.244	1.049	-0.947	-3.656	0.006
163	A	168	ASP	-1	-0.757	-0.890	1.945	-25.571	-25.168	6.554	-3.300	-3.658	-0.048
164	A	169	PHE	0	-0.102	-0.070	2.897	3.005	4.197	0.050	-0.412	-0.831	0.002
165	A	170	GLY	0	0.054	0.033	2.606	-5.509	-3.560	0.889	-1.177	-1.660	-0.011
166	A	171	LEU	0	-0.091	-0.032	2.390	-2.421	0.112	4.693	-1.340	-5.885	0.012
167	A	172	ALA	0	-0.046	-0.023	4.788	-0.445	-0.317	-0.001	-0.007	-0.120	0.000
168	A	173	ARG	1	0.910	0.946	7.754	0.143	0.143	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.033	0.006	2.705	1.618	2.738	0.228	-0.313	-1.035	0.001
170	A	175	THR	0	-0.122	-0.091	6.325	0.330	0.330	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.936	-1.089	7.278	-0.246	-0.246	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.798	-0.733	8.718	-0.571	-0.571	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.873	-0.938	5.138	-2.047	-2.047	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.052	-0.009	8.073	-0.099	-0.099	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.020	-0.045	7.716	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.032	0.039	8.602	-0.118	-0.118	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.080	-0.050	9.581	0.207	0.207	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.004	0.007	9.229	0.003	0.003	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.024	-0.005	11.833	0.094	0.094	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.034	-0.008	13.701	0.026	0.026	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.839	0.911	14.993	0.707	0.707	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.044	-0.029	15.118	0.048	0.048	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.027	-0.066	13.532	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.906	0.978	15.938	0.999	0.999	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.029	19.139	0.068	0.068	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.002	-0.008	21.636	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.737	-0.865	22.801	-0.597	-0.597	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.007	0.008	18.158	0.015	0.015	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.092	-0.040	21.787	0.010	0.010	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.047	-0.016	23.790	0.035	0.035	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.053	-0.020	23.619	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.012	0.005	24.886	0.029	0.029	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.067	-0.021	22.869	0.014	0.014	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.010	0.013	23.707	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.014	-0.026	20.015	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.076	0.044	22.287	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.071	0.013	19.159	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.014	0.001	19.096	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.024	17.556	0.016	0.016	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.712	-0.844	15.056	-1.326	-1.326	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.011	0.002	17.388	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.005	0.001	20.099	0.064	0.064	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.022	16.044	0.024	0.024	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.008	0.011	16.279	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.028	17.416	0.050	0.050	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.104	-0.052	17.794	0.051	0.051	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.017	0.013	12.398	0.007	0.007	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.025	0.026	15.595	0.044	0.044	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.009	-0.011	17.974	0.052	0.052	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.866	14.307	-0.930	-0.930	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.011	-0.004	12.517	0.034	0.034	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.005	0.016	16.468	0.067	0.067	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.099	-0.059	19.974	0.036	0.036	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.026	-0.002	17.523	0.035	0.035	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.890	0.939	18.213	0.327	0.327	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.044	0.029	16.267	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	0.014	18.413	0.054	0.054	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.009	-0.011	20.416	0.053	0.053	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.043	0.028	20.006	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.031	0.024	21.105	0.043	0.043	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.031	-0.030	21.745	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.862	-0.934	23.714	-0.458	-0.458	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	-0.004	21.590	-0.057	-0.057	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.007	0.023	25.510	0.005	0.005	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.828	-0.919	26.134	-0.417	-0.417	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.009	-0.013	21.158	0.014	0.014	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.024	0.010	25.206	0.011	0.011	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.903	0.970	28.072	0.367	0.367	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.050	-0.035	24.762	0.030	0.030	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.034	0.027	23.985	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.015	-0.011	27.509	0.023	0.023	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.920	0.974	30.270	0.324	0.324	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.015	0.020	26.212	0.018	0.018	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.002	-0.016	28.175	0.020	0.020	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.020	0.017	31.148	0.016	0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.026	-0.015	33.611	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	-0.011	33.686	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.058	0.045	35.930	0.015	0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.033	-0.003	38.295	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.887	-0.936	37.088	-0.244	-0.244	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.027	0.019	31.591	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.027	0.001	35.375	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.896	0.950	37.653	0.206	0.206	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.791	0.874	32.224	0.329	0.329	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.006	0.023	33.069	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.035	0.008	33.464	0.014	0.014	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.015	0.007	33.115	0.021	0.021	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.867	-0.946	35.099	-0.219	-0.219	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.001	0.002	35.216	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.036	0.018	32.824	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.899	0.960	34.759	0.253	0.253	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.007	-0.019	37.478	0.012	0.012	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.018	0.002	35.335	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.007	-0.012	33.160	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.020	-0.027	37.191	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.020	0.007	40.610	0.014	0.014	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.065	-0.010	35.611	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.002	-0.012	39.952	0.009	0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.055	-0.027	39.142	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.036	-0.016	34.224	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.006	0.012	37.582	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.838	0.914	31.759	0.266	0.266	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.050	-0.015	30.281	0.021	0.021	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.022	0.000	33.713	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.102	0.028	26.949	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.040	0.029	29.882	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.048	-0.035	31.797	0.011	0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.050	-0.016	27.314	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.013	-0.007	23.518	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.008	0.012	27.629	0.016	0.016	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.035	-0.021	28.618	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.007	25.606	0.013	0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.044	0.015	26.204	0.004	0.004	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.026	-0.006	27.813	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.013	28.379	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.060	0.029	23.932	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.047	-0.026	25.734	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.840	-0.908	27.842	-0.230	-0.230	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.009	22.832	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.011	-0.008	21.605	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.898	-0.930	25.374	-0.269	-0.269	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.898	0.958	27.877	0.222	0.222	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.002	0.019	20.919	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.011	22.110	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.013	0.017	26.077	0.033	0.033	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	-0.013	27.574	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.845	-0.913	28.301	-0.371	-0.371	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.032	0.017	24.857	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.833	-0.903	26.691	-0.390	-0.390	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.773	0.863	29.132	0.290	0.290	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.678	0.844	23.100	0.564	0.564	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.013	24.729	0.007	0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.043	0.000	23.642	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.075	0.030	19.593	0.025	0.025	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.004	-0.002	21.566	0.042	0.042	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.015	24.062	0.020	0.020	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.009	23.076	0.029	0.029	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.002	0.006	20.452	0.017	0.017	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.022	0.029	24.234	0.035	0.035	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.109	-0.063	26.264	0.018	0.018	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	-0.002	27.271	0.014	0.014	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.078	-0.045	21.629	0.014	0.014	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.005	-0.008	20.317	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.008	0.006	24.833	0.024	0.024	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.100	-0.047	23.962	0.027	0.027	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.036	-0.029	20.852	0.019	0.019	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.102	-0.058	23.691	0.009	0.009	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.794	-0.905	24.332	0.082	0.082	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.100	-0.036	24.995	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.985	-0.990	27.058	-0.044	-0.044	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.881	-0.933	21.443	0.169	0.169	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.807	-0.868	20.936	-0.110	-0.110	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.007	0.008	18.983	-0.058	-0.058	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.032	19.903	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.001	-0.007	16.535	0.037	0.037	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.903	-0.939	18.069	-0.276	-0.276	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.019	-0.019	18.243	-0.088	-0.088	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.022	0.003	12.169	-0.057	-0.057	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.833	-0.891	17.588	-0.504	-0.504	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.009	0.012	15.014	-0.173	-0.173	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.008	-0.021	17.979	0.013	0.013	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.013	-0.022	13.524	0.064	0.064	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.712	-0.845	14.745	-1.004	-1.004	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.092	-0.029	18.881	0.032	0.032	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.923	0.976	20.797	0.460	0.460	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.907	-0.952	21.695	-0.420	-0.420	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.029	-0.014	20.459	0.026	0.026	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.008	-0.018	22.756	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.014	-0.023	19.431	-0.025	-0.025	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.894	-0.956	19.847	-0.108	-0.108	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.859	-0.920	21.515	-0.217	-0.217	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.022	-0.009	16.505	-0.040	-0.040	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.923	0.983	16.480	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.042	0.004	16.798	0.019	0.019	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.014	17.301	0.001	0.001	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.026	11.560	-0.069	-0.069	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.018	-0.013	13.380	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.860	-0.926	15.592	-0.141	-0.141	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.941	-0.958	12.140	-0.527	-0.527	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.016	-0.010	10.518	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.041	-0.012	12.438	0.059	0.059	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.031	15.726	0.014	0.014	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.039	-0.002	9.406	-0.049	-0.049	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.013	13.196	0.080	0.080	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.039	12.061	-0.036	-0.036	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.947	11.264	0.465	0.465	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:N3F)