FMO DATABASE

FMODB ID: P2YRX

Calculation Name: 3FLN-C-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2h-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8h)-one

ligand 3-letter code: 3FN

PDB ID: 3FLN

Chain ID: C

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

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	3FN
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5778697.888236
FMO2-HF: Nuclear repulsion	5638369.866953
FMO2-HF: Total energy	-140328.021283
FMO2-MP2: Total energy	-140737.447868

3D Structure

Snapshot

Ligand structure

3FN

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.
-112.906	-67.459	51.153	-30.582	-66.020	0.015

Interactive mode: IFIE and PIEDA for fragment #347(C:361:3FN)

Summations of interaction energy for fragment #347(C:361:3FN)

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.
-112.906	-67.459	51.153	-30.582	-66.02	-0.015

Interaction energy analysis for fragmet #347(C:361:3FN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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

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	C	6	PRO	1	0.858	0.909	15.149	-0.103	-0.103	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.078	0.054	18.301	0.047	0.047	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.019	0.016	12.999	-0.042	-0.042	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.041	-0.032	14.322	0.004	0.004	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.911	0.948	15.893	-0.461	-0.461	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.055	0.027	15.031	-0.065	-0.065	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.980	-0.977	15.760	0.792	0.792	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.014	0.004	11.165	-0.062	-0.062	0.000	0.000	0.000	0.000
9	C	14	ASN	0	-0.029	-0.011	9.584	-0.344	-0.344	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.941	0.954	13.422	-0.668	-0.668	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.006	0.023	13.479	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.016	-0.004	15.482	-0.026	-0.026	0.000	0.000	0.000	0.000
13	C	18	TRP	0	-0.008	-0.015	6.464	-0.044	-0.044	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.881	-0.953	12.959	0.376	0.376	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.007	0.005	9.775	0.075	0.075	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.029	-0.009	11.063	-0.068	-0.068	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.863	-0.952	13.592	-0.021	-0.021	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.821	0.904	11.990	0.392	0.392	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.057	-0.028	9.065	-0.168	-0.168	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.023	0.012	12.187	0.131	0.131	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.018	-0.020	13.167	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.003	0.013	9.762	-0.095	-0.095	0.000	0.000	0.000	0.000
23	C	28	SER	0	-0.018	-0.012	9.062	0.087	0.087	0.000	0.000	0.000	0.000
24	C	29	PRO	0	-0.007	-0.009	8.332	0.091	0.091	0.000	0.000	0.000	0.000
25	C	30	VAL	0	-0.008	0.009	2.643	-2.693	-0.735	0.526	-0.480	-2.004	0.002
26	C	31	GLY	0	0.014	0.004	5.047	-1.126	-0.934	-0.001	-0.011	-0.181	0.000
27	C	32	SER	0	-0.057	-0.026	5.215	0.699	0.699	0.000	0.000	0.000	0.000
28	C	33	GLY	0	0.090	0.040	2.829	-1.850	0.962	1.176	-1.608	-2.380	0.003
29	C	34	ALA	0	0.000	0.005	3.334	-6.918	-7.262	0.042	0.869	-0.567	0.003
30	C	35	TYR	0	-0.031	-0.030	5.715	-0.563	-0.483	-0.001	-0.001	-0.078	0.000
31	C	36	GLY	0	0.051	0.025	7.131	-1.142	-1.142	0.000	0.000	0.000	0.000
32	C	37	SER	0	-0.025	0.003	6.124	1.678	1.678	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.045	0.015	2.590	-4.624	-0.533	2.264	-1.867	-4.488	0.019
34	C	39	CYS	0	-0.048	-0.007	4.958	-2.152	-1.920	-0.001	-0.012	-0.218	0.000
35	C	40	ALA	0	0.031	0.025	5.544	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	41	ALA	0	-0.004	0.001	7.459	0.156	0.156	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.015	-0.005	9.508	-0.314	-0.314	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.690	-0.803	10.206	-0.457	-0.457	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.044	-0.046	12.165	-0.040	-0.040	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.906	0.967	14.425	0.411	0.411	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.034	-0.056	12.114	-0.023	-0.023	0.000	0.000	0.000	0.000
42	C	47	GLY	0	-0.005	0.011	14.862	-0.024	-0.024	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.006	0.015	9.484	-0.122	-0.122	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.951	0.977	7.143	2.484	2.484	0.000	0.000	0.000	0.000
45	C	50	VAL	0	0.009	-0.003	5.818	-0.271	-0.271	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.003	-0.004	2.624	-1.787	0.199	2.083	-1.449	-2.622	0.008
47	C	52	VAL	0	-0.002	-0.007	2.730	-5.874	-3.588	0.559	-1.081	-1.764	-0.011
48	C	53	LYS	1	0.792	0.863	2.347	-16.013	-11.007	2.480	-2.472	-5.013	0.020
49	C	54	LYS	1	0.887	0.968	4.015	-3.485	-3.162	0.007	-0.075	-0.255	0.000
50	C	55	LEU	0	-0.007	0.000	7.200	0.627	0.627	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.015	-0.010	9.503	-0.460	-0.460	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.836	0.898	12.519	-1.250	-1.250	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.069	0.047	12.408	-0.008	-0.008	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.077	0.014	13.945	-0.063	-0.063	0.000	0.000	0.000	0.000
55	C	60	GLN	0	0.016	0.031	17.755	-0.213	-0.213	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.028	0.003	19.474	-0.088	-0.088	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.115	0.048	19.558	0.068	0.068	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.024	0.020	17.039	0.032	0.032	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.103	-0.056	15.449	0.211	0.211	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.074	0.040	14.644	0.126	0.126	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.841	0.938	15.126	-0.616	-0.616	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.927	0.962	12.134	-2.420	-2.420	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.032	-0.009	10.556	0.260	0.260	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.034	0.021	10.181	-0.065	-0.065	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.787	0.860	10.876	-1.119	-1.119	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.807	-0.881	4.451	4.524	4.768	0.000	-0.017	-0.227	0.000
67	C	72	LEU	0	-0.020	-0.007	6.590	-0.472	-0.472	0.000	0.000	0.000	0.000
68	C	73	ARG	1	0.869	0.918	8.047	-0.494	-0.494	0.000	0.000	0.000	0.000
69	C	74	LEU	0	-0.034	-0.009	7.692	-0.138	-0.138	0.000	0.000	0.000	0.000
70	C	75	LEU	0	-0.011	-0.016	2.473	-2.260	-1.083	1.714	-0.677	-2.213	-0.002
71	C	76	LYS	1	0.774	0.867	5.694	-0.202	-0.202	0.000	0.000	0.000	0.000
72	C	77	HIS	0	-0.054	-0.028	8.765	-0.011	-0.011	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.093	-0.015	7.531	0.041	0.041	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.963	0.969	8.870	0.270	0.270	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.082	0.041	10.849	0.018	0.018	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.816	-0.887	11.180	-1.215	-1.215	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.014	-0.016	11.265	-0.101	-0.101	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.038	-0.013	7.967	0.049	0.049	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.053	-0.016	2.822	-1.802	-0.409	0.589	-0.406	-1.577	0.002
80	C	85	GLY	0	0.088	0.042	5.574	0.243	0.243	0.000	0.000	0.000	0.000
81	C	86	LEU	0	-0.085	-0.021	2.708	-1.726	-0.585	0.384	-0.438	-1.087	0.004
82	C	87	LEU	0	0.001	-0.004	4.679	-0.147	-0.055	-0.001	-0.005	-0.085	0.000
83	C	88	ASP	-1	-0.835	-0.915	5.275	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.015	0.002	5.034	0.341	0.421	-0.001	-0.003	-0.077	0.000
85	C	90	PHE	0	-0.016	-0.001	7.185	-0.108	-0.108	0.000	0.000	0.000	0.000
86	C	91	THR	0	0.004	-0.023	10.178	0.185	0.185	0.000	0.000	0.000	0.000
87	C	92	PRO	0	-0.005	0.000	13.015	-0.088	-0.088	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.060	-0.004	15.830	-0.058	-0.058	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.935	0.936	17.886	-0.297	-0.297	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.010	-0.004	20.675	-0.028	-0.028	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.066	0.028	19.559	0.054	0.054	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.931	-0.975	20.823	0.401	0.401	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.892	-0.917	20.743	0.432	0.432	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.073	-0.023	13.070	0.072	0.072	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.037	-0.041	16.929	0.022	0.022	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.946	-0.964	12.422	1.443	1.443	0.000	0.000	0.000	0.000
97	C	102	VAL	0	0.022	-0.003	7.783	-0.189	-0.189	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.008	0.005	6.805	0.561	0.561	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.019	0.006	2.473	-2.585	-0.565	1.396	-1.227	-2.189	0.011
100	C	105	VAL	0	0.004	0.013	2.424	-6.380	-4.084	2.482	-1.709	-3.069	-0.014
101	C	106	THR	0	0.010	-0.006	2.430	-4.109	-0.321	5.561	-2.286	-7.063	0.008
102	C	107	HIS	0	0.085	0.031	4.107	-0.724	0.031	0.007	-0.080	-0.681	0.000
103	C	108	LEU	0	-0.069	-0.040	2.445	-9.623	-4.723	2.097	-2.621	-4.377	-0.010
104	C	109	MET	0	-0.012	-0.004	2.022	-8.419	-10.041	11.410	-3.702	-6.086	0.030
105	C	110	GLY	0	0.061	0.034	1.847	-20.266	-20.528	10.613	-5.054	-5.297	-0.070
106	C	111	ALA	0	-0.013	0.002	2.483	-5.070	-1.340	2.435	-2.438	-3.727	-0.002
107	C	112	ASP	-1	-0.824	-0.916	2.524	-9.842	-7.486	2.062	-0.725	-3.692	-0.018
108	C	113	LEU	0	0.019	-0.006	3.489	1.231	1.262	0.016	0.089	-0.137	0.000
109	C	114	ASN	0	-0.031	-0.004	5.793	0.577	0.577	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.120	-0.049	3.505	1.115	1.843	0.056	-0.303	-0.482	-0.001
111	C	116	ILE	0	0.046	0.015	6.614	-0.109	-0.109	0.000	0.000	0.000	0.000
112	C	117	VAL	0	-0.003	0.022	8.950	0.134	0.134	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.968	0.966	11.661	0.368	0.368	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.054	-0.029	14.491	0.009	0.009	0.000	0.000	0.000	0.000
115	C	120	GLN	0	0.033	0.012	16.345	0.039	0.039	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.854	0.939	16.852	0.404	0.404	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.069	0.041	13.384	-0.044	-0.044	0.000	0.000	0.000	0.000
118	C	123	THR	0	-0.031	-0.030	17.105	0.079	0.079	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.750	-0.863	19.417	-0.450	-0.450	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.832	-0.914	21.066	-0.537	-0.537	0.000	0.000	0.000	0.000
121	C	126	HIS	0	0.027	0.025	15.954	-0.016	-0.016	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.015	-0.010	16.393	-0.079	-0.079	0.000	0.000	0.000	0.000
123	C	128	GLN	0	0.000	0.000	17.670	-0.037	-0.037	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.055	0.036	14.629	0.017	0.017	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.007	-0.003	11.310	-0.061	-0.061	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.018	-0.027	14.574	-0.012	-0.012	0.000	0.000	0.000	0.000
127	C	132	TYR	0	-0.015	-0.011	16.889	0.006	0.006	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.026	0.011	13.214	-0.079	-0.079	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.037	-0.006	12.625	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.008	-0.013	14.978	0.086	0.086	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.797	0.887	16.771	0.888	0.888	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.017	0.001	13.751	0.024	0.024	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.039	-0.034	13.843	0.078	0.078	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.877	0.940	15.705	0.450	0.450	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.038	0.040	11.847	0.037	0.037	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.026	0.015	10.446	0.074	0.074	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.099	-0.069	14.171	0.059	0.059	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.069	-0.033	17.399	0.048	0.048	0.000	0.000	0.000	0.000
139	C	144	ALA	0	0.013	0.011	15.030	0.019	0.019	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.957	-0.988	16.949	0.101	0.101	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.065	-0.011	11.755	0.097	0.097	0.000	0.000	0.000	0.000
142	C	147	ILE	0	-0.039	-0.034	14.965	-0.056	-0.056	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.040	-0.040	8.711	0.038	0.038	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.894	0.931	12.435	-0.327	-0.327	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.937	-0.979	11.461	1.444	1.444	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.032	0.048	11.384	0.157	0.157	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.923	0.948	8.742	-1.367	-1.367	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.059	0.032	8.679	-0.121	-0.121	0.000	0.000	0.000	0.000
149	C	154	SER	0	0.008	-0.011	5.355	-0.396	-0.396	0.000	0.000	0.000	0.000
150	C	155	ASN	0	-0.075	-0.035	4.792	-1.147	-0.911	-0.001	-0.013	-0.222	0.000
151	C	156	LEU	0	0.014	0.016	6.411	0.095	0.095	0.000	0.000	0.000	0.000
152	C	157	ALA	0	0.030	0.014	3.501	-0.986	-0.434	0.017	-0.084	-0.484	0.000
153	C	158	VAL	0	-0.023	-0.005	4.457	0.848	0.994	-0.001	-0.010	-0.135	0.000
154	C	159	ASN	0	-0.042	-0.038	5.444	-1.199	-1.199	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.918	-0.982	7.625	-3.119	-3.119	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.938	-0.946	10.341	-1.214	-1.214	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.086	-0.075	10.559	0.208	0.208	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.832	-0.875	11.265	-1.491	-1.491	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.036	-0.021	8.904	-0.430	-0.430	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.863	0.924	6.193	2.572	2.572	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.006	-0.003	7.988	-0.129	-0.129	0.000	0.000	0.000	0.000
162	C	167	LEU	0	0.000	-0.008	3.061	-3.472	-0.850	1.184	-0.643	-3.164	0.003
163	C	168	ASP	-1	-0.923	-0.967	4.114	10.661	11.083	0.000	-0.043	-0.379	0.000
164	C	169	PHE	0	0.012	0.014	5.762	0.180	0.180	0.000	0.000	0.000	0.000
165	C	170	GLY	0	0.032	0.011	8.270	0.027	0.027	0.000	0.000	0.000	0.000
166	C	171	LEU	0	-0.073	-0.020	5.685	0.245	0.245	0.000	0.000	0.000	0.000
167	C	172	ALA	0	-0.009	-0.014	10.345	-0.269	-0.269	0.000	0.000	0.000	0.000
168	C	173	ARG	1	0.814	0.886	9.602	-1.973	-1.973	0.000	0.000	0.000	0.000
169	C	174	HIS	0	0.004	-0.001	13.290	-0.091	-0.091	0.000	0.000	0.000	0.000
170	C	175	THR	0	-0.050	-0.040	14.832	-0.052	-0.052	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.863	-0.936	17.545	0.776	0.776	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.920	-0.938	19.174	0.719	0.719	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.739	-0.831	13.374	1.727	1.727	0.000	0.000	0.000	0.000
174	C	179	MET	0	-0.045	0.023	14.958	-0.060	-0.060	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.034	-0.023	18.375	-0.134	-0.134	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.025	0.017	20.333	0.013	0.013	0.000	0.000	0.000	0.000
177	C	182	TYR	0	-0.012	-0.001	19.227	-0.005	-0.005	0.000	0.000	0.000	0.000
178	C	183	VAL	0	-0.003	0.009	16.166	-0.012	-0.012	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.073	0.015	12.617	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	185	THR	0	-0.140	-0.116	12.055	-0.040	-0.040	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.869	0.907	14.075	-0.342	-0.342	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.065	-0.013	15.202	-0.056	-0.056	0.000	0.000	0.000	0.000
183	C	188	TYR	0	-0.035	-0.058	13.313	-0.040	-0.040	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.917	0.977	16.011	-0.742	-0.742	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.054	0.029	18.803	-0.043	-0.043	0.000	0.000	0.000	0.000
186	C	191	PRO	0	0.013	0.009	22.053	0.052	0.052	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.760	-0.881	24.233	0.183	0.183	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.007	0.007	18.700	0.024	0.024	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.074	-0.014	21.987	0.053	0.053	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.017	-0.027	22.857	0.023	0.023	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.045	-0.011	24.042	0.004	0.004	0.000	0.000	0.000	0.000
192	C	197	TRP	0	-0.008	-0.014	26.391	-0.023	-0.023	0.000	0.000	0.000	0.000
193	C	198	MET	0	-0.014	-0.019	27.164	-0.024	-0.024	0.000	0.000	0.000	0.000
194	C	199	HIS	0	0.008	0.013	23.665	0.052	0.052	0.000	0.000	0.000	0.000
195	C	200	TYR	0	0.020	0.018	18.825	-0.009	-0.009	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.096	0.068	22.626	0.005	0.005	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.098	0.018	18.997	0.004	0.004	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.014	-0.021	19.475	-0.024	-0.024	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.039	-0.019	18.104	-0.013	-0.013	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.683	-0.824	15.629	0.172	0.172	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.023	-0.004	17.918	-0.063	-0.063	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.003	0.006	20.422	-0.042	-0.042	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.008	-0.010	15.846	-0.007	-0.007	0.000	0.000	0.000	0.000
204	C	209	VAL	0	0.013	0.009	16.473	-0.058	-0.058	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.037	0.017	17.534	-0.056	-0.056	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.077	-0.039	17.432	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.008	0.010	12.786	-0.018	-0.018	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.018	0.028	15.204	-0.062	-0.062	0.000	0.000	0.000	0.000
209	C	214	ALA	0	0.000	-0.006	17.548	-0.016	-0.016	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.827	-0.874	13.471	-0.280	-0.280	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.036	-0.014	12.076	-0.020	-0.020	0.000	0.000	0.000	0.000
212	C	217	LEU	0	-0.025	-0.005	15.785	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.043	-0.027	19.276	0.022	0.022	0.000	0.000	0.000	0.000
214	C	219	GLY	0	-0.029	-0.012	16.357	0.019	0.019	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.842	0.915	16.978	0.230	0.230	0.000	0.000	0.000	0.000
216	C	221	THR	0	0.043	0.033	15.893	-0.009	-0.009	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.023	0.022	17.814	0.016	0.016	0.000	0.000	0.000	0.000
218	C	223	PHE	0	0.007	-0.015	19.942	0.013	0.013	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.016	0.017	19.527	0.044	0.044	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.001	-0.006	20.681	0.004	0.004	0.000	0.000	0.000	0.000
221	C	226	THR	0	-0.015	-0.035	21.986	0.025	0.025	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.869	-0.936	24.013	0.277	0.277	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.070	0.028	22.355	-0.069	-0.069	0.000	0.000	0.000	0.000
224	C	229	ILE	0	-0.015	-0.003	25.295	-0.031	-0.031	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.868	-0.925	26.275	0.112	0.112	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.049	-0.003	20.422	-0.004	-0.004	0.000	0.000	0.000	0.000
227	C	232	LEU	0	-0.016	0.003	25.328	-0.027	-0.027	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.944	0.973	27.970	-0.160	-0.160	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.023	-0.005	24.328	-0.026	-0.026	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.000	0.009	23.668	-0.024	-0.024	0.000	0.000	0.000	0.000
231	C	236	LEU	0	-0.023	-0.026	27.105	-0.021	-0.021	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.945	0.985	28.665	-0.007	-0.007	0.000	0.000	0.000	0.000
233	C	238	LEU	0	-0.005	0.008	25.699	-0.011	-0.011	0.000	0.000	0.000	0.000
234	C	239	VAL	0	-0.005	-0.019	27.679	-0.014	-0.014	0.000	0.000	0.000	0.000
235	C	240	GLY	0	0.005	0.019	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
236	C	241	THR	0	-0.006	-0.003	33.060	0.010	0.010	0.000	0.000	0.000	0.000
237	C	242	PRO	0	0.011	0.005	33.764	-0.010	-0.010	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.052	0.033	35.781	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	244	ALA	0	0.027	-0.012	38.407	0.009	0.009	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.938	-0.972	37.311	0.032	0.032	0.000	0.000	0.000	0.000
241	C	246	LEU	0	0.054	0.030	31.420	0.005	0.005	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.017	0.003	34.847	0.014	0.014	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.923	0.949	36.720	-0.056	-0.056	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.769	0.875	32.710	-0.047	-0.047	0.000	0.000	0.000	0.000
245	C	250	ILE	0	-0.039	0.010	31.946	0.016	0.016	0.000	0.000	0.000	0.000
246	C	251	SER	0	0.035	0.012	31.482	-0.005	-0.005	0.000	0.000	0.000	0.000
247	C	252	SER	0	0.001	0.013	31.466	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.907	-0.970	33.507	0.153	0.153	0.000	0.000	0.000	0.000
249	C	254	SER	0	0.004	0.001	34.286	-0.014	-0.014	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.023	0.009	31.685	-0.007	-0.007	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.897	0.951	33.617	-0.159	-0.159	0.000	0.000	0.000	0.000
252	C	257	ASN	0	0.011	0.001	36.282	-0.024	-0.024	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.006	0.011	32.311	-0.010	-0.010	0.000	0.000	0.000	0.000
254	C	259	ILE	0	0.019	0.025	32.522	-0.013	-0.013	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.049	-0.031	35.843	-0.007	-0.007	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.083	-0.042	37.927	-0.008	-0.008	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.050	-0.018	33.882	-0.005	-0.005	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.007	-0.010	38.508	-0.004	-0.004	0.000	0.000	0.000	0.000
259	C	264	GLN	0	-0.015	-0.009	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
260	C	265	MET	0	-0.016	-0.010	33.623	-0.006	-0.006	0.000	0.000	0.000	0.000
261	C	266	PRO	0	-0.006	0.009	36.961	0.002	0.002	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.873	0.938	31.492	0.075	0.075	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.032	-0.005	31.458	-0.004	-0.004	0.000	0.000	0.000	0.000
264	C	269	ASN	0	-0.002	-0.008	32.991	-0.014	-0.014	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.093	0.025	26.438	0.001	0.001	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.048	0.031	29.152	-0.014	-0.014	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.061	-0.035	31.432	-0.011	-0.011	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.059	-0.014	26.286	0.006	0.006	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.032	-0.020	22.650	-0.007	-0.007	0.000	0.000	0.000	0.000
270	C	275	ILE	0	0.015	0.003	26.831	-0.013	-0.013	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.023	-0.011	27.588	-0.013	-0.013	0.000	0.000	0.000	0.000
272	C	277	ALA	0	-0.007	0.013	25.235	-0.020	-0.020	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.036	0.005	25.961	0.048	0.048	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.032	0.005	27.573	0.003	0.003	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.009	0.006	28.181	0.015	0.015	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.052	0.025	23.672	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.044	-0.028	25.338	0.012	0.012	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.820	-0.891	27.512	-0.164	-0.164	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.025	0.012	22.778	0.020	0.020	0.000	0.000	0.000	0.000
280	C	285	LEU	0	0.012	-0.016	21.297	0.020	0.020	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.911	-0.951	25.015	-0.089	-0.089	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.870	0.944	27.854	0.171	0.171	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.013	0.014	21.151	0.009	0.009	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.043	-0.017	21.910	0.034	0.034	0.000	0.000	0.000	0.000
285	C	290	VAL	0	0.011	0.016	25.725	0.013	0.013	0.000	0.000	0.000	0.000
286	C	291	LEU	0	-0.003	-0.005	28.045	0.017	0.017	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.837	-0.914	29.114	0.072	0.072	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.027	0.012	25.597	-0.013	-0.013	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.832	-0.912	27.303	0.050	0.050	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.794	0.887	29.724	-0.020	-0.020	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.700	0.842	23.676	-0.071	-0.071	0.000	0.000	0.000	0.000
292	C	297	ILE	0	-0.017	0.018	25.175	0.002	0.002	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.063	0.005	23.760	-0.005	-0.005	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.063	0.019	19.791	-0.014	-0.014	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.022	0.007	21.789	-0.030	-0.030	0.000	0.000	0.000	0.000
296	C	301	GLN	0	-0.019	-0.008	24.066	-0.005	-0.005	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.016	-0.014	23.568	-0.002	-0.002	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.024	-0.009	20.905	-0.010	-0.010	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.035	0.035	24.722	-0.011	-0.011	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.117	-0.066	26.667	0.002	0.002	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.026	-0.005	27.605	-0.023	-0.023	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.094	-0.080	21.259	-0.021	-0.021	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.010	0.003	20.524	-0.030	-0.030	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.011	0.003	24.764	-0.018	-0.018	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.105	-0.062	23.932	-0.007	-0.007	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.015	-0.014	20.588	-0.043	-0.043	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.103	-0.057	23.609	0.017	0.017	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.800	-0.903	25.072	-0.411	-0.411	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.089	-0.042	25.369	-0.016	-0.016	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.985	-0.982	26.053	-0.304	-0.304	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.892	-0.932	21.912	-0.657	-0.657	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.795	-0.879	20.665	-0.527	-0.527	0.000	0.000	0.000	0.000
313	C	318	PRO	0	0.008	0.017	17.645	0.064	0.064	0.000	0.000	0.000	0.000
314	C	319	VAL	0	-0.031	-0.028	18.703	-0.015	-0.015	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.016	-0.016	15.301	-0.033	-0.033	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.899	-0.938	16.786	-0.237	-0.237	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.020	-0.024	17.239	0.008	0.008	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.018	0.017	12.608	0.006	0.006	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.857	-0.904	16.891	0.194	0.194	0.000	0.000	0.000	0.000
320	C	325	GLN	0	0.043	0.008	16.169	0.112	0.112	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.032	-0.029	17.900	0.056	0.056	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.043	-0.024	13.776	0.020	0.020	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.692	-0.825	15.239	0.754	0.754	0.000	0.000	0.000	0.000
324	C	329	SER	0	-0.075	-0.015	19.240	0.029	0.029	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.940	0.984	20.545	-0.344	-0.344	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.908	-0.951	22.366	0.514	0.514	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.035	-0.030	21.005	-0.040	-0.040	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.009	0.002	23.684	0.050	0.050	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.016	-0.020	20.564	0.023	0.023	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.872	-0.945	20.769	0.583	0.583	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.870	-0.925	21.837	0.389	0.389	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.023	-0.013	17.511	0.008	0.008	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.898	0.970	17.042	-0.666	-0.666	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.042	0.010	17.219	-0.003	-0.003	0.000	0.000	0.000	0.000
335	C	340	LEU	0	-0.021	0.004	17.409	-0.024	-0.024	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.036	-0.035	11.953	0.018	0.018	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.024	0.002	13.517	-0.026	-0.026	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.854	-0.921	15.401	0.282	0.282	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.911	-0.947	12.076	0.154	0.154	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.034	-0.014	10.340	-0.040	-0.040	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.044	-0.016	12.058	-0.072	-0.072	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.049	-0.031	15.050	-0.062	-0.062	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.043	-0.008	8.280	-0.020	-0.020	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.023	-0.012	12.315	0.007	0.007	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.076	-0.038	10.705	-0.033	-0.033	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.925	-0.948	9.554	-0.619	-0.619	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(C:361:3FN)