FMO DATABASE

FMODB ID: X67ZP

Calculation Name: 3QUD-A-Xray9

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: 2017-05-17

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	-5694916.379301
FMO2-HF: Nuclear repulsion	5555048.185687
FMO2-HF: Total energy	-139868.193614
FMO2-MP2: Total energy	-140276.766513

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.
-114.367	-72.756	52.380	-26.368	-67.629	-0.039

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.
-114.367	-72.756	52.38	-26.368	-67.629	0.039

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 : 0.042 / q_NPA : 0.015

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	0.852	0.904	15.431	-0.460	-0.460	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.042	0.047	18.543	-0.043	-0.043	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.065	0.027	13.317	0.063	0.063	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.031	-0.030	14.423	-0.076	-0.076	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.910	0.946	16.356	-0.321	-0.321	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.020	0.013	15.236	0.027	0.027	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.942	-0.967	16.855	0.370	0.370	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.015	-0.012	12.301	0.003	0.003	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.001	-0.003	12.276	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.953	0.976	15.635	-0.085	-0.085	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.021	0.000	13.405	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.028	0.024	16.030	0.072	0.072	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.003	-0.003	7.254	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.878	-0.945	13.403	0.406	0.406	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.013	0.007	10.118	0.026	0.026	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.010	11.381	-0.085	-0.085	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.846	-0.945	13.821	0.711	0.711	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.793	0.898	11.614	-1.133	-1.133	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.042	-0.015	9.317	0.167	0.167	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	0.005	12.334	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.015	-0.009	13.052	0.142	0.142	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.008	0.000	10.319	0.194	0.194	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.002	0.008	8.678	-0.403	-0.403	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.015	-0.012	7.680	0.550	0.550	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.050	0.031	3.099	-1.764	-0.145	0.169	-0.491	-1.296	0.004
26	A	31	GLY	0	0.038	0.019	5.000	-1.119	-0.939	-0.001	-0.008	-0.171	0.000
27	A	32	SER	0	-0.033	-0.004	5.892	0.853	0.853	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.037	0.024	6.630	-0.727	-0.727	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.041	-0.020	7.646	0.382	0.382	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.001	-0.007	6.728	0.291	0.291	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.059	0.044	7.658	0.223	0.223	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.092	-0.041	7.124	-0.646	-0.646	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.023	0.007	2.383	-2.939	-0.104	1.765	-1.036	-3.565	0.012
34	A	39	CYS	0	-0.028	-0.001	5.596	-1.195	-1.195	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.033	0.020	4.842	0.986	0.986	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.008	0.006	6.445	-0.874	-0.874	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.014	-0.010	9.636	0.451	0.451	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.724	-0.845	10.403	1.294	1.294	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.039	-0.042	12.391	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.916	0.965	14.474	-0.807	-0.807	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.005	0.000	12.583	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.023	-0.002	15.391	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.013	0.011	10.911	0.124	0.124	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.958	0.972	6.673	-3.908	-3.908	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.013	0.006	6.244	0.569	0.569	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.000	-0.006	2.591	-1.473	0.429	1.108	-0.839	-2.171	0.005
47	A	52	VAL	0	0.003	-0.006	3.082	-4.008	-2.312	0.125	-0.721	-1.101	-0.007
48	A	53	LYS	1	0.873	0.947	2.583	-12.216	-5.128	5.888	-4.555	-8.422	0.063
49	A	54	LYS	1	0.865	0.943	4.472	-2.475	-2.205	0.003	-0.081	-0.193	0.001
50	A	55	LEU	0	0.019	-0.001	5.272	0.085	0.085	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.037	-0.026	8.813	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.852	0.914	12.068	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.081	0.050	11.274	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.060	0.014	12.891	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.023	0.035	16.356	0.082	0.082	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.024	0.000	17.807	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.113	0.042	18.252	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.007	-0.002	15.763	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.098	-0.055	13.982	-0.166	-0.166	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.061	0.046	13.121	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.854	0.946	14.042	0.631	0.631	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.889	0.951	9.860	0.983	0.983	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.000	-0.013	9.209	-0.310	-0.310	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.018	0.023	9.270	-0.216	-0.216	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.808	0.874	10.339	1.336	1.336	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.886	-0.948	3.313	-6.927	-5.669	0.053	-0.630	-0.682	-0.005
67	A	72	LEU	0	-0.003	0.000	6.604	-0.342	-0.342	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.877	0.902	7.971	0.807	0.807	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	0.006	6.882	0.124	0.124	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.018	-0.023	2.455	-0.573	0.320	0.646	-0.349	-1.191	-0.004
71	A	76	LYS	1	0.754	0.860	6.753	0.903	0.903	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.052	-0.022	9.567	0.237	0.237	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.085	-0.016	8.501	0.164	0.164	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.936	0.961	10.427	0.295	0.295	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.053	12.457	0.042	0.042	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.856	-0.923	11.789	0.586	0.586	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.012	-0.008	10.946	0.175	0.175	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.035	-0.015	8.912	-0.342	-0.342	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.060	-0.017	2.788	-1.419	-0.281	3.215	-0.774	-3.578	0.003
80	A	85	GLY	0	0.066	0.043	6.582	-0.500	-0.500	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.031	-0.015	3.453	0.128	0.516	0.014	-0.084	-0.319	-0.001
82	A	87	LEU	0	-0.004	-0.005	6.215	0.088	0.088	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.863	-0.942	6.667	0.694	0.694	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.013	0.014	6.076	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.005	0.007	7.784	0.031	0.031	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.026	10.044	0.049	0.049	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.004	-0.004	12.898	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.037	0.006	15.995	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.912	0.934	18.011	-0.248	-0.248	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.038	-0.014	20.544	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.036	19.388	0.007	0.007	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.898	-0.962	20.760	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.920	-0.938	20.989	0.173	0.173	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.054	-0.018	12.776	0.036	0.036	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.037	-0.041	16.673	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.946	-0.963	12.882	0.371	0.371	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.026	0.001	7.425	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.009	0.010	6.955	0.286	0.286	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.010	2.296	-1.723	-0.909	2.254	-0.927	-2.140	0.004
100	A	105	VAL	0	0.007	0.008	2.974	-0.785	0.754	0.296	-0.624	-1.212	-0.007
101	A	106	THR	0	0.002	-0.011	2.125	-2.322	-0.948	3.685	-1.179	-3.880	-0.001
102	A	107	HIS	0	0.069	0.027	4.328	0.627	0.860	0.000	-0.016	-0.217	0.000
103	A	108	LEU	0	-0.090	-0.041	2.770	-1.870	0.588	0.384	-0.866	-1.976	0.003
104	A	109	MET	0	0.006	0.007	2.000	-6.652	-7.574	6.128	-1.963	-3.243	0.023
105	A	110	GLY	0	-0.036	-0.034	2.022	-11.394	-11.954	6.565	-1.810	-4.195	0.026
106	A	111	ALA	0	0.029	0.020	2.811	-7.284	-5.512	3.421	-0.601	-4.592	-0.003
107	A	112	ASP	-1	-0.793	-0.878	2.373	-11.342	-9.061	3.073	-0.573	-4.781	-0.033
108	A	113	LEU	0	0.043	0.004	3.767	0.502	0.683	0.007	0.003	-0.192	0.000
109	A	114	ASN	0	-0.017	-0.016	5.583	0.683	0.683	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.027	-0.002	3.441	-1.586	-0.802	0.026	-0.261	-0.548	-0.002
111	A	116	ILE	0	0.016	0.011	6.981	0.372	0.372	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.008	0.020	9.241	0.223	0.223	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.949	0.955	10.439	0.345	0.345	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.084	-0.024	12.334	0.078	0.078	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.002	-0.023	14.901	0.132	0.132	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.926	0.983	16.150	0.177	0.177	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.017	0.026	13.131	0.048	0.048	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.033	-0.034	17.570	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.759	-0.906	19.741	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.853	-0.926	21.505	0.099	0.099	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.026	0.019	16.170	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.002	16.717	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.010	0.010	17.881	0.011	0.011	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.064	0.043	14.951	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.011	0.000	11.612	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.010	-0.027	14.541	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.046	-0.045	16.709	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.037	0.007	13.399	0.135	0.135	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.044	-0.011	12.220	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.017	14.492	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.813	0.913	16.225	-0.341	-0.341	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.034	0.009	14.012	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.028	13.691	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.894	0.954	15.761	0.136	0.136	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.049	0.035	13.087	0.012	0.012	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.002	0.014	10.846	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.094	-0.063	14.558	0.075	0.075	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.066	-0.031	17.678	0.052	0.052	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.001	0.001	15.832	0.051	0.051	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.970	-0.996	17.672	-0.686	-0.686	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.034	0.004	11.697	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.025	-0.024	14.876	0.059	0.059	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.032	-0.012	7.681	0.350	0.350	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.886	0.916	11.973	1.057	1.057	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.935	-0.959	10.533	-2.064	-2.064	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.044	0.031	10.392	-0.285	-0.285	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.781	0.880	9.077	2.988	2.988	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.061	0.034	8.751	-0.221	-0.221	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.026	0.005	5.407	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.040	-0.014	5.160	-0.273	-0.132	-0.001	-0.006	-0.134	0.000
151	A	156	LEU	0	0.015	0.028	6.659	0.224	0.224	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.023	0.010	3.619	-1.366	-0.622	0.024	-0.190	-0.578	0.000
153	A	158	VAL	0	-0.021	-0.036	4.464	-0.203	-0.013	0.000	-0.015	-0.175	0.000
154	A	159	ASN	0	-0.020	-0.009	6.357	0.906	0.906	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.945	-0.996	7.578	1.011	1.011	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.931	-0.946	10.832	1.269	1.269	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.110	-0.058	11.561	-0.369	-0.369	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.842	-0.905	10.452	1.634	1.634	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.020	8.939	0.501	0.501	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.884	0.942	5.826	-3.188	-3.188	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.020	-0.014	7.549	-0.238	-0.238	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.029	-0.020	3.139	-3.561	-0.053	1.051	-0.969	-3.589	0.007
163	A	168	ASP	-1	-0.762	-0.891	1.958	-25.939	-25.154	6.047	-3.224	-3.608	-0.048
164	A	169	PHE	0	-0.091	-0.065	2.848	3.091	4.340	0.053	-0.443	-0.859	0.002
165	A	170	GLY	0	0.045	0.029	2.350	-8.750	-6.764	1.344	-1.441	-1.890	-0.016
166	A	171	LEU	0	-0.087	-0.031	2.376	-2.990	-0.466	4.776	-1.358	-5.943	0.012
167	A	172	ALA	0	-0.043	-0.022	4.768	-0.267	-0.136	-0.001	-0.007	-0.123	0.000
168	A	173	ARG	1	0.905	0.938	7.740	0.476	0.476	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.028	0.009	2.678	1.348	2.480	0.263	-0.330	-1.065	0.001
170	A	175	THR	0	-0.101	-0.070	6.322	0.323	0.323	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.864	-0.920	6.850	-1.642	-1.642	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.963	-0.967	8.474	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.881	-0.936	11.346	-0.411	-0.411	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.068	-0.048	9.779	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.025	-0.016	9.276	0.035	0.035	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.022	0.005	9.935	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.039	-0.036	10.565	0.166	0.166	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.002	0.016	10.412	0.119	0.119	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.030	-0.010	12.679	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.064	0.010	13.395	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.844	0.905	14.979	0.775	0.775	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.030	-0.017	15.120	0.041	0.041	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.017	-0.056	13.537	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.896	0.971	15.712	1.117	1.117	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.028	19.067	0.075	0.075	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.000	-0.007	21.618	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.734	-0.860	22.737	-0.609	-0.609	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.011	0.008	18.120	0.012	0.012	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.093	-0.040	21.728	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.044	-0.015	23.718	0.034	0.034	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.058	-0.021	23.549	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.015	0.006	24.796	0.030	0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.059	-0.017	23.006	0.016	0.016	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.011	23.658	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.013	-0.028	19.988	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.070	0.041	22.278	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.074	0.012	19.177	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.023	0.007	19.099	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.053	-0.028	17.513	0.012	0.012	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.710	-0.841	15.041	-1.309	-1.309	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	0.005	17.399	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.005	0.002	20.258	0.062	0.062	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	-0.022	16.061	0.021	0.021	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.008	16.088	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.056	0.029	17.394	0.055	0.055	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.099	-0.051	17.785	0.048	0.048	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.012	0.011	12.369	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.027	0.026	15.575	0.051	0.051	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.006	-0.010	17.954	0.051	0.051	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.870	14.286	-0.891	-0.891	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.015	-0.008	12.478	0.033	0.033	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.009	0.017	16.447	0.065	0.065	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.097	-0.058	19.874	0.031	0.031	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.033	-0.004	17.504	0.030	0.030	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.895	0.940	18.193	0.304	0.304	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.023	16.253	0.009	0.009	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.016	0.019	18.392	0.051	0.051	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.012	20.389	0.050	0.050	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.042	0.027	19.981	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.035	0.024	21.086	0.042	0.042	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.017	-0.024	21.729	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.875	-0.938	23.700	-0.501	-0.501	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.071	0.003	21.434	-0.060	-0.060	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.011	0.027	25.495	0.008	0.008	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.826	-0.919	26.111	-0.432	-0.432	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.011	-0.012	21.120	0.015	0.015	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.027	0.010	25.189	0.016	0.016	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.899	0.968	28.054	0.383	0.383	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.049	-0.035	24.725	0.034	0.034	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.034	0.028	23.955	0.015	0.015	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.009	-0.010	27.490	0.026	0.026	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.920	0.974	30.245	0.330	0.330	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.021	0.021	26.168	0.019	0.019	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.007	-0.014	28.134	0.021	0.021	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.013	0.012	31.128	0.016	0.016	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.025	-0.015	33.592	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	-0.009	33.659	0.008	0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.057	0.046	35.934	0.015	0.015	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.036	-0.003	38.261	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.883	-0.929	37.066	-0.237	-0.237	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.029	0.020	31.556	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.032	0.005	35.343	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.896	0.948	37.616	0.203	0.203	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.773	0.850	32.173	0.325	0.325	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.009	0.022	33.027	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.033	0.008	33.449	0.013	0.013	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.012	0.005	33.048	0.022	0.022	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.864	-0.943	35.046	-0.231	-0.231	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.000	0.003	35.158	0.003	0.003	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.038	0.017	32.757	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.898	0.961	34.695	0.265	0.265	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.005	-0.019	37.421	0.014	0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.019	0.003	35.177	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.006	-0.013	33.094	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.017	-0.027	37.129	0.003	0.003	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.022	0.006	40.540	0.015	0.015	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.063	-0.011	35.485	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.003	-0.009	39.934	0.009	0.009	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.052	-0.028	39.123	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.041	-0.020	34.205	0.008	0.008	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.006	0.013	37.562	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.824	0.895	31.696	0.250	0.250	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.046	-0.012	30.250	0.021	0.021	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	-0.002	33.692	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.107	0.032	26.921	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.043	0.029	29.861	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.044	-0.035	31.775	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.051	-0.015	27.279	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.013	-0.008	23.496	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.001	0.008	27.608	0.018	0.018	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.033	-0.018	28.598	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.014	0.006	25.596	0.015	0.015	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.035	0.009	26.187	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.030	-0.002	27.793	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.013	28.341	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.064	0.030	23.894	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.050	-0.023	25.714	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.837	-0.906	27.822	-0.200	-0.200	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.015	0.011	22.793	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.015	-0.009	21.573	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.885	-0.915	25.354	-0.253	-0.253	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.891	0.955	27.851	0.189	0.189	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.002	0.018	20.932	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.010	22.087	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.011	0.015	26.058	0.030	0.030	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.013	27.649	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.845	-0.908	28.270	-0.369	-0.369	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.034	0.017	24.832	0.001	0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.823	-0.887	26.686	-0.380	-0.380	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.769	0.857	29.129	0.283	0.283	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.672	0.833	23.023	0.560	0.560	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.015	24.857	0.006	0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.052	0.005	23.663	-0.036	-0.036	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.028	19.631	0.026	0.026	0.000	0.000	0.000	0.000
295	A	300	ALA	0	-0.003	-0.005	21.672	0.045	0.045	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.010	24.112	0.021	0.021	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.016	-0.010	23.042	0.027	0.027	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.001	0.004	20.422	0.017	0.017	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.024	0.029	24.213	0.035	0.035	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.113	-0.065	26.232	0.016	0.016	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	0.001	27.251	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.082	-0.049	21.603	0.016	0.016	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.008	20.301	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	0.005	24.815	0.027	0.027	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.100	-0.043	23.832	0.021	0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.036	-0.031	20.844	0.024	0.024	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.098	-0.050	23.677	0.008	0.008	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.799	-0.905	24.315	0.145	0.145	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.093	-0.032	24.981	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.989	27.043	0.010	0.010	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.882	-0.934	21.426	0.275	0.275	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.808	-0.875	20.918	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.004	0.010	18.954	-0.066	-0.066	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.031	19.986	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.002	-0.009	16.469	0.042	0.042	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.904	-0.941	18.050	-0.208	-0.208	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.017	-0.017	18.226	-0.084	-0.084	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.021	0.010	12.011	0.001	0.001	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.819	-0.883	17.569	-0.499	-0.499	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.008	0.020	15.030	-0.195	-0.195	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.013	-0.025	17.958	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.010	-0.021	13.506	0.052	0.052	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.710	-0.841	14.737	-1.091	-1.091	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.093	-0.027	18.861	0.024	0.024	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.923	0.977	20.781	0.476	0.476	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.904	-0.950	21.677	-0.478	-0.478	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.028	-0.014	20.441	0.030	0.030	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.008	-0.022	22.742	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.020	-0.026	19.412	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.888	-0.952	19.837	-0.166	-0.166	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.861	-0.917	21.504	-0.251	-0.251	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.009	16.487	-0.038	-0.038	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.923	0.983	16.467	0.049	0.049	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.032	0.004	16.785	0.022	0.022	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.005	0.016	17.276	0.005	0.005	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.040	-0.027	11.531	-0.067	-0.067	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	-0.014	13.364	0.024	0.024	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.857	-0.924	15.577	-0.143	-0.143	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.938	-0.949	12.108	-0.485	-0.485	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.018	-0.009	10.489	0.010	0.010	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.044	-0.013	12.420	0.070	0.070	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.043	-0.030	15.705	0.022	0.022	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.036	-0.002	9.386	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	-0.013	13.176	0.072	0.072	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.084	-0.039	12.046	-0.023	-0.023	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.946	11.243	0.560	0.560	0.000	0.000	0.000	0.000

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