FMO DATABASE

FMODB ID: XY82P

Calculation Name: 3FLQ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1s)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one

ligand 3-letter code: 891

PDB ID: 3FLQ

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
LigandResidueName	891
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5765469.038151
FMO2-HF: Nuclear repulsion	5624707.287273
FMO2-HF: Total energy	-140761.750878
FMO2-MP2: Total energy	-141171.333269

3D Structure

Snapshot

Ligand structure

891

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.
-110.620	-75.425	53.760	-29.323	-59.636	-0.013

Interactive mode: IFIE and PIEDA for fragment #347(A:361:891)

Summations of interaction energy for fragment #347(A:361:891)

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.
-110.62	-75.425	53.76	-29.323	-59.636	0.013

Interaction energy analysis for fragmet #347(A:361:891)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.001

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	0.852	0.903	15.333	-0.143	-0.143	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.082	0.058	18.376	0.050	0.050	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.019	0.016	13.024	-0.051	-0.051	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.032	-0.025	14.444	-0.009	-0.009	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.951	0.965	15.996	-0.403	-0.403	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.047	0.017	14.955	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.981	-0.975	15.395	0.628	0.628	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.021	0.008	11.175	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.027	0.014	8.396	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.930	0.957	12.273	-0.348	-0.348	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.013	0.019	13.197	0.088	0.088	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.014	-0.004	14.911	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.020	-0.018	6.337	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.916	-0.971	12.961	0.364	0.364	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.013	9.937	0.095	0.095	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.034	-0.007	11.155	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.958	13.618	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.785	0.898	11.934	0.269	0.269	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.043	-0.036	8.925	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.015	-0.002	12.205	0.096	0.096	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.014	-0.022	13.127	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.013	0.021	10.115	-0.163	-0.163	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.010	-0.007	8.531	0.053	0.053	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.002	-0.003	7.945	0.163	0.163	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.002	3.175	-1.728	-0.632	0.053	-0.198	-0.950	0.000
26	A	31	GLY	0	0.004	0.006	4.075	-2.034	-1.799	0.001	-0.037	-0.199	0.000
27	A	32	SER	0	-0.017	-0.028	4.966	1.400	1.481	-0.001	-0.002	-0.078	0.000
28	A	33	GLY	0	-0.027	-0.008	5.568	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.069	0.048	7.487	-0.606	-0.606	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.029	0.007	4.308	-1.263	-1.156	-0.001	-0.020	-0.086	0.000
31	A	36	GLY	0	0.014	0.038	7.577	-1.064	-1.064	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.027	0.015	5.963	1.944	1.944	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	-0.008	2.284	-5.265	-1.973	4.657	-2.251	-5.698	0.026
34	A	39	CYS	0	-0.053	-0.013	5.142	-2.508	-2.508	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.027	0.024	5.138	0.278	0.278	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.018	0.004	7.041	0.184	0.184	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.016	-0.002	9.649	-0.313	-0.313	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.699	-0.818	10.239	-0.351	-0.351	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.048	-0.035	12.217	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.912	0.955	14.633	0.215	0.215	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.001	-0.017	12.058	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.017	0.004	14.959	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.002	0.013	9.658	-0.148	-0.148	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.948	0.973	7.662	2.810	2.810	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.006	-0.006	5.989	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.016	-0.010	2.746	-2.050	0.027	1.987	-1.336	-2.728	0.008
47	A	52	VAL	0	0.006	0.000	2.953	-5.162	-2.923	0.242	-0.999	-1.481	-0.007
48	A	53	LYS	1	0.818	0.881	2.384	-16.698	-11.014	2.582	-2.642	-5.624	0.022
49	A	54	LYS	1	0.892	0.964	3.955	-3.985	-3.649	0.010	-0.091	-0.254	0.000
50	A	55	LEU	0	-0.011	-0.007	6.898	0.848	0.848	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.031	-0.051	9.400	-0.539	-0.539	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.927	0.951	12.197	-1.664	-1.664	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.054	0.045	12.297	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.054	0.008	14.022	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.022	-0.001	16.836	-0.257	-0.257	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.047	0.019	19.101	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.089	0.043	19.234	0.084	0.084	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.003	0.002	17.191	0.038	0.038	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.053	-0.036	14.612	0.209	0.209	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.056	0.036	14.467	0.151	0.151	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.841	0.923	14.995	-0.747	-0.747	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.863	0.945	8.536	-3.727	-3.727	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.016	-0.012	10.357	0.222	0.222	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.026	0.027	10.049	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.795	0.861	11.039	-1.228	-1.228	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.828	-0.888	4.401	4.309	4.580	0.001	-0.023	-0.249	0.000
67	A	72	LEU	0	-0.011	0.004	6.636	-0.426	-0.426	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.862	0.911	8.049	-0.691	-0.691	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.014	-0.009	7.947	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.004	-0.011	2.432	-1.919	-0.730	1.152	-0.595	-1.746	-0.001
71	A	76	LYS	1	0.790	0.876	6.023	-0.389	-0.389	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.058	-0.024	9.031	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.077	-0.017	7.851	0.071	0.071	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.939	0.965	9.702	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.094	0.049	11.613	0.058	0.058	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.835	-0.908	11.933	-0.165	-0.165	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.001	0.000	12.140	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.006	8.386	0.319	0.319	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.056	-0.012	2.712	-1.334	-0.927	2.289	-0.518	-2.177	0.001
80	A	85	GLY	0	0.068	0.036	6.391	0.040	0.040	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.071	-0.026	2.712	-1.627	-0.558	0.414	-0.425	-1.058	0.004
82	A	87	LEU	0	-0.003	-0.008	4.870	-0.132	-0.049	-0.001	-0.004	-0.078	0.000
83	A	88	ASP	-1	-0.833	-0.914	5.468	0.080	0.080	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.022	-0.001	5.212	0.180	0.267	-0.001	-0.003	-0.084	0.000
85	A	90	PHE	0	-0.016	0.002	7.332	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.017	10.233	0.190	0.190	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.002	13.005	-0.098	-0.098	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.039	0.002	15.750	-0.076	-0.076	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.959	0.966	18.058	-0.306	-0.306	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.026	0.015	20.840	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.034	19.734	0.054	0.054	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.930	-0.984	21.113	0.443	0.443	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.967	-0.973	21.400	0.468	0.468	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.133	-0.043	13.247	0.076	0.076	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.009	-0.021	16.921	0.043	0.043	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.938	-0.956	12.647	1.525	1.525	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.018	-0.007	7.967	-0.202	-0.202	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.012	0.006	6.847	0.635	0.635	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.008	0.003	2.536	-2.634	-0.550	1.282	-1.136	-2.230	0.010
100	A	105	VAL	0	0.005	0.011	2.519	-5.379	-3.169	1.634	-1.367	-2.478	-0.014
101	A	106	THR	0	0.004	0.001	2.304	-4.112	-0.265	5.076	-2.263	-6.661	0.003
102	A	107	HIS	0	0.105	0.035	4.193	-0.559	0.085	0.005	-0.063	-0.586	0.000
103	A	108	LEU	0	-0.078	-0.035	2.604	-8.568	-3.344	1.789	-2.398	-4.616	-0.003
104	A	109	MET	0	0.030	0.009	1.957	-11.724	-14.921	17.151	-5.322	-8.632	0.034
105	A	110	GLY	0	0.019	0.013	1.859	-26.401	-27.263	11.969	-5.342	-5.765	-0.078
106	A	111	ALA	0	-0.018	-0.009	3.139	-7.414	-5.641	0.282	-0.839	-1.216	-0.006
107	A	112	ASP	-1	-0.787	-0.882	2.544	2.053	3.903	0.981	-0.759	-2.072	0.008
108	A	113	LEU	0	0.044	0.003	3.914	-3.224	-3.012	0.019	-0.077	-0.155	0.001
109	A	114	ASN	0	-0.026	-0.018	6.925	-0.584	-0.584	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.105	-0.055	5.049	-1.491	-1.353	-0.001	0.000	-0.137	0.000
111	A	116	ILE	0	0.022	0.019	8.203	-0.270	-0.270	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.012	0.017	10.350	-0.118	-0.118	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.945	0.979	12.013	0.886	0.886	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.088	-0.047	13.707	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.058	-0.018	16.349	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.939	0.970	17.309	0.118	0.118	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.023	0.028	13.780	-0.054	-0.054	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.006	-0.009	18.430	0.040	0.040	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.761	-0.890	20.071	0.037	0.037	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.832	-0.914	21.387	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.052	0.025	15.521	0.040	0.040	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.044	-0.023	16.760	0.077	0.077	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.009	0.006	17.941	0.065	0.065	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.067	0.040	15.394	0.081	0.081	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.007	-0.009	11.445	0.082	0.082	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.018	-0.026	14.606	0.125	0.125	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.008	0.004	16.710	0.050	0.050	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.021	0.009	13.803	0.031	0.031	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.043	-0.012	12.369	0.049	0.049	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.001	-0.014	14.813	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.816	0.912	17.628	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.017	0.003	14.625	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.032	-0.032	14.551	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.857	0.927	16.636	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.039	0.032	12.427	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.015	0.010	11.196	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.105	-0.090	14.919	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.066	-0.017	18.079	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	0.002	15.758	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.935	-0.958	17.664	0.350	0.350	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.085	-0.029	12.054	0.055	0.055	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.030	-0.036	15.263	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.032	-0.019	8.725	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.846	0.909	12.683	-0.705	-0.705	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.897	-0.962	11.382	1.734	1.734	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.042	0.032	11.660	0.198	0.198	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.932	0.960	8.812	-1.801	-1.801	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.071	0.028	9.182	0.409	0.409	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.019	-0.015	5.487	0.680	0.680	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.099	-0.035	4.379	0.579	0.690	-0.001	-0.015	-0.095	0.000
151	A	156	LEU	0	-0.023	-0.005	6.343	-0.278	-0.278	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.023	0.018	3.249	-0.269	0.851	0.108	-0.302	-0.926	0.003
153	A	158	VAL	0	-0.035	-0.004	4.787	-2.021	-1.915	-0.001	-0.011	-0.095	0.000
154	A	159	ASN	0	-0.033	-0.001	6.436	-0.817	-0.817	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.906	-0.976	8.550	-2.172	-2.172	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.933	-0.947	11.354	-0.700	-0.700	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.082	-0.063	11.640	0.172	0.172	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.854	-0.923	11.978	-0.192	-0.192	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.061	-0.028	9.186	0.144	0.144	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.858	0.911	7.117	-0.256	-0.256	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	-0.012	7.944	1.014	1.014	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.009	-0.017	3.254	-1.889	-0.709	0.086	-0.261	-1.005	0.002
163	A	168	ASP	-1	-0.919	-0.951	4.274	4.822	5.039	-0.001	-0.010	-0.206	0.000
164	A	169	PHE	0	0.068	0.025	4.657	-0.151	-0.039	-0.001	-0.006	-0.106	0.000
165	A	170	GLY	0	0.022	-0.002	5.829	0.113	0.113	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.005	0.001	4.513	0.100	0.273	-0.001	-0.008	-0.165	0.000
167	A	172	ALA	0	-0.083	-0.064	8.413	-0.499	-0.499	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.929	0.975	11.259	-1.612	-1.612	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.002	0.008	11.119	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.028	-0.007	14.769	-0.201	-0.201	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.878	-0.955	17.796	0.692	0.692	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.945	-0.958	19.550	0.586	0.586	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.829	-0.904	14.179	1.572	1.572	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.035	0.023	16.451	0.012	0.012	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.042	-0.025	18.817	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.029	0.018	20.320	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.012	-0.008	19.753	0.035	0.035	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.012	15.844	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.065	0.014	12.442	0.045	0.045	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.113	-0.099	12.217	0.057	0.057	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.834	0.898	13.972	-0.355	-0.355	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.045	-0.009	15.693	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.050	-0.075	13.572	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.929	0.990	16.559	-0.879	-0.879	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.056	0.024	18.959	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.016	0.001	22.289	0.024	0.024	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.770	-0.895	24.601	0.433	0.433	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	0.009	19.006	0.006	0.006	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.078	-0.012	22.123	0.036	0.036	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.023	-0.027	23.265	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.013	24.184	0.004	0.004	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.001	-0.006	26.705	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.019	27.820	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.011	0.019	23.589	0.040	0.040	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.020	19.169	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.051	23.001	0.029	0.029	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.109	0.022	19.964	0.035	0.035	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.024	-0.018	20.276	0.030	0.030	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.027	-0.012	18.592	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.698	-0.833	16.256	0.790	0.790	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.019	-0.002	18.495	0.026	0.026	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.004	0.005	20.287	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.015	15.847	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.011	0.013	16.264	0.016	0.016	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.017	17.477	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.079	-0.036	17.831	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.013	0.011	12.824	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.015	0.022	15.650	-0.051	-0.051	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.012	-0.013	17.990	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.826	-0.865	14.484	0.230	0.230	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.011	-0.005	12.762	-0.083	-0.083	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.022	0.018	16.651	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.110	-0.063	20.190	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.025	0.013	17.582	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.857	0.922	18.222	0.113	0.113	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.045	0.029	16.895	0.015	0.015	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.011	0.016	18.737	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.006	-0.017	20.687	-0.030	-0.030	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.013	20.167	0.045	0.045	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.010	0.000	21.241	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.050	-0.061	21.910	0.020	0.020	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.841	-0.925	23.772	0.265	0.265	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.068	0.020	22.634	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.037	-0.010	25.292	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.838	-0.900	26.327	0.160	0.160	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.039	0.001	20.309	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.002	0.005	25.286	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.959	0.977	27.825	-0.194	-0.194	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.005	0.006	24.836	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.008	0.000	23.579	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.021	27.453	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.942	0.979	30.889	-0.106	-0.106	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.006	0.008	26.340	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.015	-0.030	28.102	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.020	31.114	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.007	-0.007	33.429	0.013	0.013	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	0.005	33.859	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.038	0.025	35.827	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.013	38.683	0.010	0.010	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.949	-0.986	38.057	0.180	0.180	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.023	31.927	0.004	0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.034	0.011	35.299	0.014	0.014	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.908	0.956	37.157	-0.164	-0.164	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.789	0.879	33.126	-0.229	-0.229	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.052	0.004	32.382	0.019	0.019	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.030	-0.015	31.876	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.018	0.016	31.675	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.905	-0.968	33.736	0.213	0.213	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.006	0.005	35.092	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.030	0.018	32.322	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.942	0.972	34.297	-0.245	-0.245	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.017	36.806	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.059	0.028	32.285	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.008	0.022	32.180	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.046	-0.033	36.119	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.081	-0.044	37.889	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.056	-0.017	33.912	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.012	-0.013	38.287	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.009	-0.009	38.407	0.007	0.007	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.014	-0.010	33.942	-0.013	-0.013	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.001	0.018	37.440	0.009	0.009	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.867	0.928	32.003	-0.123	-0.123	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.038	-0.007	32.313	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.006	-0.005	33.398	0.008	0.008	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.123	0.040	26.909	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.032	29.963	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.045	-0.026	32.081	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.061	-0.019	27.308	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.028	-0.021	23.471	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.025	0.010	27.670	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.046	-0.025	28.446	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.015	0.008	25.931	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.039	0.005	26.495	0.006	0.006	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.006	28.080	0.019	0.019	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.011	28.544	0.015	0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.056	0.029	24.135	0.019	0.019	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.051	-0.030	25.728	0.026	0.026	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.822	-0.903	27.984	0.126	0.126	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.024	0.006	22.930	0.017	0.017	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.007	-0.018	21.828	0.027	0.027	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.919	-0.961	25.293	0.133	0.133	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.863	0.943	27.910	-0.131	-0.131	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	0.019	21.093	0.026	0.026	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.014	22.220	0.029	0.029	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.015	25.944	-0.025	-0.025	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.004	-0.002	28.180	0.026	0.026	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.918	29.286	0.266	0.266	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.020	0.015	26.218	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.830	-0.909	28.109	0.269	0.269	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.818	0.903	30.509	-0.194	-0.194	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.713	0.857	24.248	-0.390	-0.390	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.010	0.015	25.111	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.048	0.000	24.733	0.028	0.028	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.080	0.025	20.825	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.010	0.006	22.849	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.022	-0.014	24.998	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.008	-0.008	23.529	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	-0.004	21.067	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.020	0.029	24.644	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.109	-0.057	26.550	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.023	-0.010	27.653	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.084	-0.059	21.468	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.011	0.006	20.472	0.001	0.001	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.020	-0.001	25.000	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.113	-0.073	24.207	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.025	-0.020	21.140	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.099	-0.055	24.116	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.817	-0.912	25.582	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.032	26.036	0.011	0.011	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.969	-0.978	26.453	0.029	0.029	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.897	-0.937	22.843	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.814	-0.896	21.406	0.129	0.129	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.017	0.025	18.549	0.021	0.021	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.028	19.523	0.030	0.030	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.003	-0.007	15.907	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.912	-0.948	17.187	0.105	0.105	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.004	-0.025	17.659	0.024	0.024	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.015	0.005	12.128	0.021	0.021	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.852	-0.907	17.062	0.382	0.382	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.051	0.011	16.467	0.068	0.068	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.020	-0.018	18.101	0.040	0.040	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.037	-0.022	13.913	0.007	0.007	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.706	-0.830	15.334	0.905	0.905	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.031	0.005	19.248	0.032	0.032	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.915	0.975	20.559	-0.498	-0.498	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.959	22.494	0.575	0.575	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.024	-0.022	20.775	-0.036	-0.036	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.009	0.000	23.718	0.043	0.043	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.016	20.335	0.024	0.024	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.862	-0.942	20.694	0.647	0.647	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.884	-0.935	21.816	0.469	0.469	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.027	-0.013	17.390	0.015	0.015	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.892	0.979	17.058	-0.684	-0.684	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.044	0.007	17.310	0.000	0.000	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.012	0.006	17.445	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.045	-0.046	11.963	0.031	0.031	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.013	-0.002	13.462	0.002	0.002	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.845	-0.924	15.456	0.399	0.399	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.909	-0.939	11.959	0.387	0.387	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.009	10.403	-0.026	-0.026	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.019	12.034	-0.072	-0.072	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.048	-0.031	14.963	-0.058	-0.058	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.053	-0.013	8.482	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.015	-0.009	12.387	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.037	11.025	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.913	-0.944	9.837	-0.272	-0.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:891)