FMO DATABASE

FMODB ID: XVQ1P

Calculation Name: 3FLN-C-Xray9

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: 2017-05-08

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. 1.20170327

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	-5778037.970863
FMO2-HF: Nuclear repulsion	5637710.333481
FMO2-HF: Total energy	-140327.637382
FMO2-MP2: Total energy	-140737.459859

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.
-111.332	-65.791	51.773	-30.708	-66.608	0.011

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.
-111.332	-65.791	51.773	-30.708	-66.608	-0.011

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 : -0.012 / q_NPA : -0.012

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	0.860	0.909	15.133	-0.139	-0.139	0.000	0.000	0.000	0.000
2	C	7	THR	0	0.075	0.052	18.285	0.046	0.046	0.000	0.000	0.000	0.000
3	C	8	PHE	0	0.021	0.015	12.990	-0.038	-0.038	0.000	0.000	0.000	0.000
4	C	9	TYR	0	-0.040	-0.032	14.308	0.001	0.001	0.000	0.000	0.000	0.000
5	C	10	ARG	1	0.908	0.943	15.876	-0.469	-0.469	0.000	0.000	0.000	0.000
6	C	11	GLN	0	0.063	0.029	15.016	-0.057	-0.057	0.000	0.000	0.000	0.000
7	C	12	GLU	-1	-0.984	-0.974	15.760	0.786	0.786	0.000	0.000	0.000	0.000
8	C	13	LEU	0	0.008	0.005	11.155	-0.055	-0.055	0.000	0.000	0.000	0.000
9	C	14	ASN	0	-0.017	-0.006	9.565	-0.343	-0.343	0.000	0.000	0.000	0.000
10	C	15	LYS	1	0.936	0.952	13.422	-0.645	-0.645	0.000	0.000	0.000	0.000
11	C	16	THR	0	0.004	0.027	13.503	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	17	ILE	0	0.021	-0.005	15.482	-0.023	-0.023	0.000	0.000	0.000	0.000
13	C	18	TRP	0	-0.024	-0.025	6.455	-0.068	-0.068	0.000	0.000	0.000	0.000
14	C	19	GLU	-1	-0.881	-0.951	12.973	0.396	0.396	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.008	0.005	9.741	0.081	0.081	0.000	0.000	0.000	0.000
16	C	21	PRO	0	-0.028	-0.008	11.061	-0.076	-0.076	0.000	0.000	0.000	0.000
17	C	22	GLU	-1	-0.863	-0.950	13.572	0.012	0.012	0.000	0.000	0.000	0.000
18	C	23	ARG	1	0.820	0.898	12.007	0.315	0.315	0.000	0.000	0.000	0.000
19	C	24	TYR	0	-0.056	-0.027	9.048	-0.160	-0.160	0.000	0.000	0.000	0.000
20	C	25	GLN	0	0.024	0.013	12.165	0.122	0.122	0.000	0.000	0.000	0.000
21	C	26	ASN	0	-0.021	-0.017	13.147	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.001	0.009	9.740	-0.085	-0.085	0.000	0.000	0.000	0.000
23	C	28	SER	0	-0.016	-0.012	9.055	0.060	0.060	0.000	0.000	0.000	0.000
24	C	29	PRO	0	-0.004	-0.009	8.332	0.110	0.110	0.000	0.000	0.000	0.000
25	C	30	VAL	0	-0.013	0.008	2.619	-2.682	-0.721	0.550	-0.489	-2.023	0.003
26	C	31	GLY	0	0.013	0.006	5.047	-1.144	-0.952	-0.001	-0.011	-0.181	0.000
27	C	32	SER	0	-0.046	-0.024	5.191	0.622	0.704	-0.001	-0.023	-0.058	0.000
28	C	33	GLY	0	0.076	0.034	2.823	-1.884	0.965	1.181	-1.617	-2.413	0.002
29	C	34	ALA	0	0.016	0.013	3.334	-6.739	-7.091	0.042	0.870	-0.561	0.003
30	C	35	TYR	0	-0.006	-0.008	5.715	-0.727	-0.652	-0.001	-0.002	-0.073	0.000
31	C	36	GLY	0	0.044	0.021	7.132	-1.115	-1.115	0.000	0.000	0.000	0.000
32	C	37	SER	0	-0.015	0.009	6.124	1.686	1.686	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.044	0.016	2.582	-4.647	-0.525	2.310	-1.904	-4.527	0.020
34	C	39	CYS	0	-0.037	-0.011	4.958	-2.071	-1.831	-0.001	-0.012	-0.226	0.000
35	C	40	ALA	0	0.040	0.031	5.537	0.040	0.040	0.000	0.000	0.000	0.000
36	C	41	ALA	0	-0.003	0.002	7.459	0.132	0.132	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.017	-0.005	9.508	-0.295	-0.295	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.687	-0.799	10.174	-0.379	-0.379	0.000	0.000	0.000	0.000
39	C	44	THR	0	-0.036	-0.042	12.145	-0.045	-0.045	0.000	0.000	0.000	0.000
40	C	45	LYS	1	0.900	0.964	14.402	0.358	0.358	0.000	0.000	0.000	0.000
41	C	46	THR	0	-0.030	-0.054	12.048	-0.023	-0.023	0.000	0.000	0.000	0.000
42	C	47	GLY	0	-0.011	0.009	14.914	-0.029	-0.029	0.000	0.000	0.000	0.000
43	C	48	LEU	0	0.012	0.015	9.464	-0.119	-0.119	0.000	0.000	0.000	0.000
44	C	49	ARG	1	0.950	0.978	7.122	2.389	2.389	0.000	0.000	0.000	0.000
45	C	50	VAL	0	0.008	-0.002	5.821	-0.249	-0.249	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.005	-0.004	2.578	-1.828	0.181	2.192	-1.501	-2.700	0.009
47	C	52	VAL	0	-0.003	-0.008	2.712	-5.897	-3.591	0.604	-1.113	-1.797	-0.011
48	C	53	LYS	1	0.790	0.846	2.328	-15.789	-10.839	2.632	-2.508	-5.073	0.020
49	C	54	LYS	1	0.869	0.956	4.015	-3.458	-3.135	0.007	-0.076	-0.255	0.000
50	C	55	LEU	0	0.007	0.005	7.182	0.560	0.560	0.000	0.000	0.000	0.000
51	C	56	SER	0	-0.034	-0.022	9.503	-0.462	-0.462	0.000	0.000	0.000	0.000
52	C	57	ARG	1	0.817	0.877	12.519	-1.472	-1.472	0.000	0.000	0.000	0.000
53	C	58	PRO	0	0.038	0.029	12.402	-0.046	-0.046	0.000	0.000	0.000	0.000
54	C	59	PHE	0	0.063	0.005	13.926	-0.067	-0.067	0.000	0.000	0.000	0.000
55	C	60	GLN	0	-0.046	-0.005	17.755	-0.203	-0.203	0.000	0.000	0.000	0.000
56	C	61	SER	0	0.027	0.003	19.465	-0.089	-0.089	0.000	0.000	0.000	0.000
57	C	62	ILE	0	0.113	0.046	19.560	0.068	0.068	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.021	0.018	17.019	0.033	0.033	0.000	0.000	0.000	0.000
59	C	64	HIS	0	-0.091	-0.049	15.460	0.214	0.214	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.075	0.044	14.646	0.132	0.132	0.000	0.000	0.000	0.000
61	C	66	LYS	1	0.821	0.921	15.124	-0.603	-0.603	0.000	0.000	0.000	0.000
62	C	67	ARG	1	0.920	0.960	12.120	-2.369	-2.369	0.000	0.000	0.000	0.000
63	C	68	THR	0	-0.027	-0.007	10.561	0.252	0.252	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.032	0.019	10.177	-0.059	-0.059	0.000	0.000	0.000	0.000
65	C	70	ARG	1	0.777	0.852	10.864	-1.085	-1.085	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.796	-0.865	4.448	4.452	4.696	0.000	-0.017	-0.227	0.000
67	C	72	LEU	0	-0.025	-0.007	6.578	-0.455	-0.455	0.000	0.000	0.000	0.000
68	C	73	ARG	1	0.868	0.914	8.037	-0.501	-0.501	0.000	0.000	0.000	0.000
69	C	74	LEU	0	-0.035	-0.010	7.666	-0.140	-0.140	0.000	0.000	0.000	0.000
70	C	75	LEU	0	-0.008	-0.014	2.455	-2.272	-1.123	1.824	-0.705	-2.268	-0.002
71	C	76	LYS	1	0.765	0.852	5.675	-0.235	-0.235	0.000	0.000	0.000	0.000
72	C	77	HIS	0	-0.049	-0.024	8.747	-0.010	-0.010	0.000	0.000	0.000	0.000
73	C	78	MET	0	-0.104	-0.023	7.504	0.047	0.047	0.000	0.000	0.000	0.000
74	C	79	LYS	1	0.958	0.966	8.851	0.237	0.237	0.000	0.000	0.000	0.000
75	C	80	HIS	0	0.089	0.048	10.842	0.012	0.012	0.000	0.000	0.000	0.000
76	C	81	GLU	-1	-0.817	-0.886	11.166	-1.175	-1.175	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.012	-0.012	11.258	-0.095	-0.095	0.000	0.000	0.000	0.000
78	C	83	VAL	0	-0.043	-0.016	7.944	0.038	0.038	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.054	-0.019	2.806	-1.796	-0.386	0.620	-0.418	-1.612	0.002
80	C	85	GLY	0	0.089	0.046	5.559	0.212	0.212	0.000	0.000	0.000	0.000
81	C	86	LEU	0	-0.081	-0.021	2.683	-1.708	-0.554	0.406	-0.453	-1.107	0.004
82	C	87	LEU	0	0.000	-0.005	4.700	-0.160	-0.068	-0.001	-0.005	-0.086	0.000
83	C	88	ASP	-1	-0.837	-0.918	5.268	0.056	0.056	0.000	0.000	0.000	0.000
84	C	89	VAL	0	-0.018	0.007	5.034	0.394	0.475	-0.001	-0.003	-0.078	0.000
85	C	90	PHE	0	-0.006	-0.001	7.185	-0.124	-0.124	0.000	0.000	0.000	0.000
86	C	91	THR	0	-0.007	-0.027	10.178	0.186	0.186	0.000	0.000	0.000	0.000
87	C	92	PRO	0	0.000	0.000	13.015	-0.084	-0.084	0.000	0.000	0.000	0.000
88	C	93	ALA	0	-0.063	-0.008	15.819	-0.061	-0.061	0.000	0.000	0.000	0.000
89	C	94	ARG	1	0.937	0.934	17.886	-0.311	-0.311	0.000	0.000	0.000	0.000
90	C	95	SER	0	-0.005	-0.002	20.675	-0.026	-0.026	0.000	0.000	0.000	0.000
91	C	96	LEU	0	0.067	0.028	19.537	0.055	0.055	0.000	0.000	0.000	0.000
92	C	97	GLU	-1	-0.924	-0.970	20.823	0.411	0.411	0.000	0.000	0.000	0.000
93	C	98	GLU	-1	-0.891	-0.911	20.743	0.445	0.445	0.000	0.000	0.000	0.000
94	C	99	PHE	0	-0.069	-0.017	13.067	0.075	0.075	0.000	0.000	0.000	0.000
95	C	100	ASN	0	-0.003	-0.025	16.858	0.029	0.029	0.000	0.000	0.000	0.000
96	C	101	ASP	-1	-0.883	-0.918	12.423	1.480	1.480	0.000	0.000	0.000	0.000
97	C	102	VAL	0	0.041	0.017	7.770	-0.192	-0.192	0.000	0.000	0.000	0.000
98	C	103	TYR	0	0.007	0.006	6.821	0.540	0.540	0.000	0.000	0.000	0.000
99	C	104	LEU	0	0.023	0.007	2.443	-2.631	-0.618	1.511	-1.275	-2.249	0.012
100	C	105	VAL	0	0.006	0.016	2.413	-6.368	-4.141	2.602	-1.726	-3.102	-0.014
101	C	106	THR	0	0.006	-0.009	2.399	-3.889	-0.191	5.730	-2.300	-7.128	0.008
102	C	107	HIS	0	0.091	0.032	4.107	-0.810	-0.039	0.007	-0.082	-0.696	0.000
103	C	108	LEU	0	-0.072	-0.043	2.436	-9.429	-4.610	2.162	-2.622	-4.358	-0.010
104	C	109	MET	0	-0.010	-0.003	2.018	-8.373	-10.069	11.547	-3.760	-6.091	0.031
105	C	110	GLY	0	0.053	0.030	1.865	-19.649	-19.749	10.007	-4.696	-5.211	-0.068
106	C	111	ALA	0	-0.009	0.001	2.481	-5.110	-1.383	2.461	-2.450	-3.739	-0.003
107	C	112	ASP	-1	-0.838	-0.923	2.522	-10.044	-7.611	2.085	-0.790	-3.728	-0.019
108	C	113	LEU	0	0.018	-0.007	3.488	1.233	1.267	0.016	0.088	-0.138	0.000
109	C	114	ASN	0	-0.039	-0.007	5.832	0.577	0.577	0.000	0.000	0.000	0.000
110	C	115	ASN	0	-0.086	-0.031	3.505	0.986	1.741	0.057	-0.314	-0.498	-0.001
111	C	116	ILE	0	0.035	0.007	6.614	-0.101	-0.101	0.000	0.000	0.000	0.000
112	C	117	VAL	0	-0.019	0.009	8.950	0.138	0.138	0.000	0.000	0.000	0.000
113	C	118	LYS	1	1.014	0.988	11.739	0.348	0.348	0.000	0.000	0.000	0.000
114	C	119	CYS	0	-0.201	-0.073	14.626	0.027	0.027	0.000	0.000	0.000	0.000
115	C	120	GLN	0	0.049	0.032	18.468	-0.025	-0.025	0.000	0.000	0.000	0.000
116	C	121	LYS	1	0.857	0.881	19.154	0.378	0.378	0.000	0.000	0.000	0.000
117	C	122	LEU	0	0.070	0.075	13.596	-0.012	-0.012	0.000	0.000	0.000	0.000
118	C	123	THR	0	-0.061	-0.061	17.520	0.071	0.071	0.000	0.000	0.000	0.000
119	C	124	ASP	-1	-0.770	-0.893	19.336	-0.451	-0.451	0.000	0.000	0.000	0.000
120	C	125	ASP	-1	-0.830	-0.912	21.193	-0.526	-0.526	0.000	0.000	0.000	0.000
121	C	126	HIS	0	0.043	0.037	15.940	-0.014	-0.014	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.016	-0.008	16.393	-0.074	-0.074	0.000	0.000	0.000	0.000
123	C	128	GLN	0	0.002	0.005	17.669	-0.037	-0.037	0.000	0.000	0.000	0.000
124	C	129	PHE	0	0.061	0.041	14.631	0.018	0.018	0.000	0.000	0.000	0.000
125	C	130	LEU	0	-0.007	-0.001	11.292	-0.060	-0.060	0.000	0.000	0.000	0.000
126	C	131	ILE	0	-0.021	-0.030	14.574	-0.011	-0.011	0.000	0.000	0.000	0.000
127	C	132	TYR	0	-0.019	-0.015	16.889	0.006	0.006	0.000	0.000	0.000	0.000
128	C	133	GLN	0	0.031	0.012	13.168	-0.067	-0.067	0.000	0.000	0.000	0.000
129	C	134	ILE	0	-0.039	-0.006	12.611	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	135	LEU	0	-0.004	-0.012	14.977	0.086	0.086	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.791	0.882	16.692	0.866	0.866	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.016	0.002	13.745	0.027	0.027	0.000	0.000	0.000	0.000
133	C	138	LEU	0	-0.037	-0.033	13.819	0.076	0.076	0.000	0.000	0.000	0.000
134	C	139	LYS	1	0.867	0.927	15.688	0.443	0.443	0.000	0.000	0.000	0.000
135	C	140	TYR	0	0.046	0.042	11.805	0.034	0.034	0.000	0.000	0.000	0.000
136	C	141	ILE	0	0.023	0.013	10.407	0.074	0.074	0.000	0.000	0.000	0.000
137	C	142	HIS	0	-0.100	-0.070	14.154	0.060	0.060	0.000	0.000	0.000	0.000
138	C	143	SER	0	-0.073	-0.033	17.394	0.048	0.048	0.000	0.000	0.000	0.000
139	C	144	ALA	0	0.015	0.010	15.001	0.021	0.021	0.000	0.000	0.000	0.000
140	C	145	ASP	-1	-0.957	-0.987	16.930	0.096	0.096	0.000	0.000	0.000	0.000
141	C	146	ILE	0	-0.067	-0.012	11.727	0.094	0.094	0.000	0.000	0.000	0.000
142	C	147	ILE	0	-0.041	-0.034	15.044	-0.056	-0.056	0.000	0.000	0.000	0.000
143	C	148	HIS	0	-0.028	-0.038	8.688	0.047	0.047	0.000	0.000	0.000	0.000
144	C	149	ARG	1	0.903	0.934	12.415	-0.313	-0.313	0.000	0.000	0.000	0.000
145	C	150	ASP	-1	-0.928	-0.977	11.461	1.358	1.358	0.000	0.000	0.000	0.000
146	C	151	LEU	0	0.035	0.050	11.367	0.140	0.140	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.921	0.948	8.684	-1.272	-1.272	0.000	0.000	0.000	0.000
148	C	153	PRO	0	0.059	0.032	8.662	-0.125	-0.125	0.000	0.000	0.000	0.000
149	C	154	SER	0	0.011	-0.008	5.366	-0.394	-0.394	0.000	0.000	0.000	0.000
150	C	155	ASN	0	-0.069	-0.033	4.772	-1.195	-0.953	-0.001	-0.013	-0.229	0.000
151	C	156	LEU	0	0.009	0.013	6.398	0.098	0.098	0.000	0.000	0.000	0.000
152	C	157	ALA	0	0.036	0.014	3.511	-1.013	-0.458	0.017	-0.086	-0.485	0.000
153	C	158	VAL	0	-0.022	-0.005	4.427	0.895	1.043	-0.001	-0.010	-0.137	0.000
154	C	159	ASN	0	-0.047	-0.048	5.444	-1.175	-1.175	0.000	0.000	0.000	0.000
155	C	160	GLU	-1	-0.912	-0.977	7.625	-3.047	-3.047	0.000	0.000	0.000	0.000
156	C	161	ASP	-1	-0.937	-0.947	10.340	-1.181	-1.181	0.000	0.000	0.000	0.000
157	C	162	CYS	0	-0.088	-0.076	10.531	0.200	0.200	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.828	-0.867	11.303	-1.443	-1.443	0.000	0.000	0.000	0.000
159	C	164	LEU	0	-0.032	-0.016	8.905	-0.411	-0.411	0.000	0.000	0.000	0.000
160	C	165	LYS	1	0.852	0.916	6.176	2.475	2.475	0.000	0.000	0.000	0.000
161	C	166	ILE	0	-0.002	-0.001	7.988	-0.131	-0.131	0.000	0.000	0.000	0.000
162	C	167	LEU	0	0.004	-0.008	3.064	-3.478	-0.869	1.211	-0.641	-3.179	0.003
163	C	168	ASP	-1	-0.929	-0.962	4.137	10.438	10.857	0.000	-0.044	-0.375	0.000
164	C	169	PHE	0	-0.004	0.004	5.742	0.174	0.174	0.000	0.000	0.000	0.000
165	C	170	GLY	0	0.035	0.016	8.252	0.033	0.033	0.000	0.000	0.000	0.000
166	C	171	LEU	0	-0.055	-0.032	5.879	0.194	0.194	0.000	0.000	0.000	0.000
167	C	172	ALA	0	0.013	-0.009	10.520	-0.068	-0.068	0.000	0.000	0.000	0.000
168	C	173	ARG	1	0.745	0.853	13.165	-1.097	-1.097	0.000	0.000	0.000	0.000
169	C	174	HIS	0	0.019	0.014	9.925	0.488	0.488	0.000	0.000	0.000	0.000
170	C	175	THR	0	-0.046	-0.035	14.712	-0.269	-0.269	0.000	0.000	0.000	0.000
171	C	176	ASP	-1	-0.791	-0.885	17.642	0.675	0.675	0.000	0.000	0.000	0.000
172	C	177	ASP	-1	-0.930	-0.937	19.175	0.678	0.678	0.000	0.000	0.000	0.000
173	C	178	GLU	-1	-0.815	-0.882	13.374	1.572	1.572	0.000	0.000	0.000	0.000
174	C	179	MET	0	-0.052	0.013	14.946	-0.069	-0.069	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.040	-0.027	18.386	-0.128	-0.128	0.000	0.000	0.000	0.000
176	C	181	GLY	0	0.028	0.021	20.333	0.011	0.011	0.000	0.000	0.000	0.000
177	C	182	TYR	0	-0.011	-0.002	19.227	-0.008	-0.008	0.000	0.000	0.000	0.000
178	C	183	VAL	0	0.002	0.010	16.104	-0.014	-0.014	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.078	0.018	12.589	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	185	THR	0	-0.111	-0.094	11.980	-0.060	-0.060	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.849	0.893	14.020	-0.304	-0.304	0.000	0.000	0.000	0.000
182	C	187	TRP	0	-0.063	-0.011	15.198	-0.056	-0.056	0.000	0.000	0.000	0.000
183	C	188	TYR	0	-0.036	-0.060	13.308	-0.046	-0.046	0.000	0.000	0.000	0.000
184	C	189	ARG	1	0.907	0.972	15.969	-0.684	-0.684	0.000	0.000	0.000	0.000
185	C	190	ALA	0	0.054	0.027	18.762	-0.039	-0.039	0.000	0.000	0.000	0.000
186	C	191	PRO	0	0.014	0.014	22.016	0.051	0.051	0.000	0.000	0.000	0.000
187	C	192	GLU	-1	-0.760	-0.879	24.196	0.163	0.163	0.000	0.000	0.000	0.000
188	C	193	ILE	0	-0.009	0.007	18.638	0.026	0.026	0.000	0.000	0.000	0.000
189	C	194	MET	0	-0.077	-0.018	21.924	0.053	0.053	0.000	0.000	0.000	0.000
190	C	195	LEU	0	-0.013	-0.024	22.807	0.024	0.024	0.000	0.000	0.000	0.000
191	C	196	ASN	0	-0.058	-0.017	24.042	0.007	0.007	0.000	0.000	0.000	0.000
192	C	197	TRP	0	0.002	-0.012	26.391	-0.020	-0.020	0.000	0.000	0.000	0.000
193	C	198	MET	0	-0.012	-0.019	27.139	-0.023	-0.023	0.000	0.000	0.000	0.000
194	C	199	HIS	0	0.006	0.013	23.649	0.049	0.049	0.000	0.000	0.000	0.000
195	C	200	TYR	0	0.020	0.019	18.803	-0.011	-0.011	0.000	0.000	0.000	0.000
196	C	201	ASN	0	0.083	0.053	22.596	0.005	0.005	0.000	0.000	0.000	0.000
197	C	202	GLN	0	0.103	0.021	18.978	0.003	0.003	0.000	0.000	0.000	0.000
198	C	203	THR	0	-0.002	-0.009	19.455	-0.023	-0.023	0.000	0.000	0.000	0.000
199	C	204	VAL	0	-0.047	-0.022	18.075	-0.014	-0.014	0.000	0.000	0.000	0.000
200	C	205	ASP	-1	-0.682	-0.819	15.609	0.139	0.139	0.000	0.000	0.000	0.000
201	C	206	ILE	0	-0.022	-0.003	17.897	-0.063	-0.063	0.000	0.000	0.000	0.000
202	C	207	TRP	0	0.002	0.004	20.400	-0.040	-0.040	0.000	0.000	0.000	0.000
203	C	208	SER	0	-0.006	-0.008	15.809	-0.007	-0.007	0.000	0.000	0.000	0.000
204	C	209	VAL	0	0.017	0.010	16.457	-0.059	-0.059	0.000	0.000	0.000	0.000
205	C	210	GLY	0	0.030	0.017	17.533	-0.055	-0.055	0.000	0.000	0.000	0.000
206	C	211	CYS	0	-0.074	-0.040	17.438	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	212	ILE	0	0.012	0.014	12.750	-0.017	-0.017	0.000	0.000	0.000	0.000
208	C	213	MET	0	0.017	0.025	15.204	-0.060	-0.060	0.000	0.000	0.000	0.000
209	C	214	ALA	0	-0.001	-0.010	17.547	-0.015	-0.015	0.000	0.000	0.000	0.000
210	C	215	GLU	-1	-0.827	-0.872	13.471	-0.316	-0.316	0.000	0.000	0.000	0.000
211	C	216	LEU	0	-0.022	-0.007	12.073	-0.015	-0.015	0.000	0.000	0.000	0.000
212	C	217	LEU	0	-0.013	0.014	15.784	0.007	0.007	0.000	0.000	0.000	0.000
213	C	218	THR	0	-0.053	-0.016	19.184	0.024	0.024	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.017	0.000	16.374	0.022	0.022	0.000	0.000	0.000	0.000
215	C	220	ARG	1	0.884	0.927	16.978	0.247	0.247	0.000	0.000	0.000	0.000
216	C	221	THR	0	0.043	0.035	15.892	-0.006	-0.006	0.000	0.000	0.000	0.000
217	C	222	LEU	0	0.027	0.024	17.814	0.017	0.017	0.000	0.000	0.000	0.000
218	C	223	PHE	0	0.005	-0.017	19.924	0.015	0.015	0.000	0.000	0.000	0.000
219	C	224	PRO	0	0.016	0.018	19.522	0.042	0.042	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.003	-0.005	20.682	0.005	0.005	0.000	0.000	0.000	0.000
221	C	226	THR	0	-0.011	-0.036	21.987	0.022	0.022	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.876	-0.937	23.938	0.253	0.253	0.000	0.000	0.000	0.000
223	C	228	HIS	0	0.060	0.024	22.347	-0.065	-0.065	0.000	0.000	0.000	0.000
224	C	229	ILE	0	-0.008	0.000	25.240	-0.028	-0.028	0.000	0.000	0.000	0.000
225	C	230	ASP	-1	-0.867	-0.923	26.276	0.091	0.091	0.000	0.000	0.000	0.000
226	C	231	GLN	0	0.049	-0.003	20.364	-0.004	-0.004	0.000	0.000	0.000	0.000
227	C	232	LEU	0	-0.013	0.004	25.329	-0.026	-0.026	0.000	0.000	0.000	0.000
228	C	233	LYS	1	0.948	0.974	27.924	-0.144	-0.144	0.000	0.000	0.000	0.000
229	C	234	LEU	0	-0.024	-0.005	24.304	-0.025	-0.025	0.000	0.000	0.000	0.000
230	C	235	ILE	0	0.000	0.010	23.651	-0.023	-0.023	0.000	0.000	0.000	0.000
231	C	236	LEU	0	-0.020	-0.025	27.105	-0.019	-0.019	0.000	0.000	0.000	0.000
232	C	237	ARG	1	0.942	0.982	28.659	0.008	0.008	0.000	0.000	0.000	0.000
233	C	238	LEU	0	-0.004	0.006	25.678	-0.011	-0.011	0.000	0.000	0.000	0.000
234	C	239	VAL	0	-0.009	-0.018	27.654	-0.013	-0.013	0.000	0.000	0.000	0.000
235	C	240	GLY	0	-0.001	0.016	30.688	-0.002	-0.002	0.000	0.000	0.000	0.000
236	C	241	THR	0	-0.003	-0.002	33.060	0.009	0.009	0.000	0.000	0.000	0.000
237	C	242	PRO	0	0.011	0.005	33.732	-0.009	-0.009	0.000	0.000	0.000	0.000
238	C	243	GLY	0	0.049	0.032	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	244	ALA	0	0.030	-0.011	38.371	0.008	0.008	0.000	0.000	0.000	0.000
240	C	245	GLU	-1	-0.940	-0.969	37.289	0.025	0.025	0.000	0.000	0.000	0.000
241	C	246	LEU	0	0.057	0.032	31.385	0.005	0.005	0.000	0.000	0.000	0.000
242	C	247	LEU	0	0.018	0.003	34.827	0.014	0.014	0.000	0.000	0.000	0.000
243	C	248	LYS	1	0.919	0.946	36.700	-0.049	-0.049	0.000	0.000	0.000	0.000
244	C	249	LYS	1	0.757	0.854	32.672	-0.039	-0.039	0.000	0.000	0.000	0.000
245	C	250	ILE	0	-0.043	0.008	31.917	0.015	0.015	0.000	0.000	0.000	0.000
246	C	251	SER	0	0.036	0.012	31.481	-0.005	-0.005	0.000	0.000	0.000	0.000
247	C	252	SER	0	-0.006	0.008	31.437	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	253	GLU	-1	-0.903	-0.966	33.488	0.144	0.144	0.000	0.000	0.000	0.000
249	C	254	SER	0	0.005	0.001	34.275	-0.014	-0.014	0.000	0.000	0.000	0.000
250	C	255	ALA	0	0.019	0.006	31.685	-0.007	-0.007	0.000	0.000	0.000	0.000
251	C	256	ARG	1	0.904	0.955	33.617	-0.149	-0.149	0.000	0.000	0.000	0.000
252	C	257	ASN	0	0.013	0.002	36.282	-0.023	-0.023	0.000	0.000	0.000	0.000
253	C	258	TYR	0	0.006	0.011	32.256	-0.008	-0.008	0.000	0.000	0.000	0.000
254	C	259	ILE	0	0.015	0.024	32.520	-0.013	-0.013	0.000	0.000	0.000	0.000
255	C	260	GLN	0	-0.044	-0.028	35.795	-0.007	-0.007	0.000	0.000	0.000	0.000
256	C	261	SER	0	-0.086	-0.042	37.895	-0.007	-0.007	0.000	0.000	0.000	0.000
257	C	262	LEU	0	-0.050	-0.019	33.806	-0.005	-0.005	0.000	0.000	0.000	0.000
258	C	263	THR	0	-0.008	-0.010	38.460	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	264	GLN	0	-0.010	-0.007	38.385	-0.003	-0.003	0.000	0.000	0.000	0.000
260	C	265	MET	0	-0.019	-0.012	33.604	-0.006	-0.006	0.000	0.000	0.000	0.000
261	C	266	PRO	0	-0.004	0.010	36.961	0.002	0.002	0.000	0.000	0.000	0.000
262	C	267	LYS	1	0.860	0.925	31.479	0.084	0.084	0.000	0.000	0.000	0.000
263	C	268	MET	0	-0.026	-0.001	31.426	-0.004	-0.004	0.000	0.000	0.000	0.000
264	C	269	ASN	0	-0.005	-0.009	32.991	-0.014	-0.014	0.000	0.000	0.000	0.000
265	C	270	PHE	0	0.097	0.027	26.431	0.000	0.000	0.000	0.000	0.000	0.000
266	C	271	ALA	0	0.048	0.029	29.152	-0.014	-0.014	0.000	0.000	0.000	0.000
267	C	272	ASN	0	-0.057	-0.034	31.432	-0.011	-0.011	0.000	0.000	0.000	0.000
268	C	273	VAL	0	-0.054	-0.010	26.279	0.005	0.005	0.000	0.000	0.000	0.000
269	C	274	PHE	0	-0.035	-0.020	22.647	-0.010	-0.010	0.000	0.000	0.000	0.000
270	C	275	ILE	0	0.019	0.007	26.831	-0.013	-0.013	0.000	0.000	0.000	0.000
271	C	276	GLY	0	-0.025	-0.012	27.588	-0.014	-0.014	0.000	0.000	0.000	0.000
272	C	277	ALA	0	-0.039	-0.008	25.228	-0.021	-0.021	0.000	0.000	0.000	0.000
273	C	278	ASN	0	0.041	0.010	25.961	0.048	0.048	0.000	0.000	0.000	0.000
274	C	279	PRO	0	0.036	0.008	27.572	0.002	0.002	0.000	0.000	0.000	0.000
275	C	280	LEU	0	0.014	0.009	28.173	0.014	0.014	0.000	0.000	0.000	0.000
276	C	281	ALA	0	0.052	0.025	23.661	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.047	-0.028	25.337	0.011	0.011	0.000	0.000	0.000	0.000
278	C	283	ASP	-1	-0.819	-0.891	27.512	-0.169	-0.169	0.000	0.000	0.000	0.000
279	C	284	LEU	0	0.023	0.012	22.746	0.019	0.019	0.000	0.000	0.000	0.000
280	C	285	LEU	0	0.014	-0.017	21.284	0.019	0.019	0.000	0.000	0.000	0.000
281	C	286	GLU	-1	-0.901	-0.943	25.015	-0.097	-0.097	0.000	0.000	0.000	0.000
282	C	287	LYS	1	0.872	0.947	27.850	0.176	0.176	0.000	0.000	0.000	0.000
283	C	288	MET	0	-0.007	0.018	21.111	0.008	0.008	0.000	0.000	0.000	0.000
284	C	289	LEU	0	-0.047	-0.018	21.906	0.032	0.032	0.000	0.000	0.000	0.000
285	C	290	VAL	0	0.008	0.014	25.725	0.014	0.014	0.000	0.000	0.000	0.000
286	C	291	LEU	0	-0.004	-0.004	28.020	0.016	0.016	0.000	0.000	0.000	0.000
287	C	292	ASP	-1	-0.828	-0.901	29.083	0.062	0.062	0.000	0.000	0.000	0.000
288	C	293	SER	0	0.046	0.018	25.566	-0.022	-0.022	0.000	0.000	0.000	0.000
289	C	294	ASP	-1	-0.827	-0.902	27.283	0.040	0.040	0.000	0.000	0.000	0.000
290	C	295	LYS	1	0.787	0.882	29.704	-0.013	-0.013	0.000	0.000	0.000	0.000
291	C	296	ARG	1	0.692	0.831	23.596	-0.055	-0.055	0.000	0.000	0.000	0.000
292	C	297	ILE	0	-0.015	0.019	25.147	0.002	0.002	0.000	0.000	0.000	0.000
293	C	298	THR	0	0.064	0.007	23.742	-0.005	-0.005	0.000	0.000	0.000	0.000
294	C	299	ALA	0	0.064	0.020	19.753	-0.014	-0.014	0.000	0.000	0.000	0.000
295	C	300	ALA	0	0.018	0.004	21.771	-0.029	-0.029	0.000	0.000	0.000	0.000
296	C	301	GLN	0	-0.010	-0.003	24.049	-0.006	-0.006	0.000	0.000	0.000	0.000
297	C	302	ALA	0	-0.018	-0.015	23.537	-0.002	-0.002	0.000	0.000	0.000	0.000
298	C	303	LEU	0	-0.025	-0.009	20.889	-0.010	-0.010	0.000	0.000	0.000	0.000
299	C	304	ALA	0	0.037	0.035	24.722	-0.010	-0.010	0.000	0.000	0.000	0.000
300	C	305	HIS	0	-0.119	-0.066	26.657	0.002	0.002	0.000	0.000	0.000	0.000
301	C	306	ALA	0	0.030	-0.002	27.605	-0.022	-0.022	0.000	0.000	0.000	0.000
302	C	307	TYR	0	-0.095	-0.079	21.255	-0.020	-0.020	0.000	0.000	0.000	0.000
303	C	308	PHE	0	0.011	0.003	20.521	-0.030	-0.030	0.000	0.000	0.000	0.000
304	C	309	ALA	0	-0.014	0.000	24.764	-0.016	-0.016	0.000	0.000	0.000	0.000
305	C	310	GLN	0	-0.102	-0.057	23.924	-0.008	-0.008	0.000	0.000	0.000	0.000
306	C	311	TYR	0	-0.013	-0.015	20.588	-0.046	-0.046	0.000	0.000	0.000	0.000
307	C	312	HIS	0	-0.102	-0.052	23.609	0.017	0.017	0.000	0.000	0.000	0.000
308	C	313	ASP	-1	-0.806	-0.904	25.063	-0.399	-0.399	0.000	0.000	0.000	0.000
309	C	314	PRO	0	-0.081	-0.038	25.354	-0.015	-0.015	0.000	0.000	0.000	0.000
310	C	315	ASP	-1	-0.983	-0.982	26.036	-0.294	-0.294	0.000	0.000	0.000	0.000
311	C	316	ASP	-1	-0.891	-0.932	21.903	-0.635	-0.635	0.000	0.000	0.000	0.000
312	C	317	GLU	-1	-0.795	-0.879	20.647	-0.517	-0.517	0.000	0.000	0.000	0.000
313	C	318	PRO	0	0.009	0.026	17.618	0.062	0.062	0.000	0.000	0.000	0.000
314	C	319	VAL	0	-0.033	-0.029	18.685	-0.017	-0.017	0.000	0.000	0.000	0.000
315	C	320	ALA	0	-0.013	-0.017	15.312	-0.030	-0.030	0.000	0.000	0.000	0.000
316	C	321	ASP	-1	-0.897	-0.938	16.770	-0.218	-0.218	0.000	0.000	0.000	0.000
317	C	322	PRO	0	-0.021	-0.023	17.218	0.007	0.007	0.000	0.000	0.000	0.000
318	C	323	TYR	0	0.016	0.016	12.594	0.010	0.010	0.000	0.000	0.000	0.000
319	C	324	ASP	-1	-0.855	-0.899	16.872	0.197	0.197	0.000	0.000	0.000	0.000
320	C	325	GLN	0	0.046	0.010	16.136	0.113	0.113	0.000	0.000	0.000	0.000
321	C	326	SER	0	-0.038	-0.035	17.884	0.054	0.054	0.000	0.000	0.000	0.000
322	C	327	PHE	0	-0.041	-0.023	13.760	0.020	0.020	0.000	0.000	0.000	0.000
323	C	328	GLU	-1	-0.685	-0.816	15.227	0.739	0.739	0.000	0.000	0.000	0.000
324	C	329	SER	0	-0.065	-0.006	19.228	0.030	0.030	0.000	0.000	0.000	0.000
325	C	330	ARG	1	0.939	0.985	20.521	-0.345	-0.345	0.000	0.000	0.000	0.000
326	C	331	ASP	-1	-0.902	-0.948	22.357	0.506	0.506	0.000	0.000	0.000	0.000
327	C	332	LEU	0	-0.035	-0.030	20.983	-0.039	-0.039	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.009	0.000	23.680	0.048	0.048	0.000	0.000	0.000	0.000
329	C	334	ILE	0	-0.019	-0.020	20.560	0.023	0.023	0.000	0.000	0.000	0.000
330	C	335	ASP	-1	-0.870	-0.943	20.769	0.586	0.586	0.000	0.000	0.000	0.000
331	C	336	GLU	-1	-0.871	-0.923	21.837	0.393	0.393	0.000	0.000	0.000	0.000
332	C	337	TRP	0	-0.018	-0.012	17.505	0.008	0.008	0.000	0.000	0.000	0.000
333	C	338	LYS	1	0.888	0.961	17.036	-0.669	-0.669	0.000	0.000	0.000	0.000
334	C	339	SER	0	0.043	0.011	17.219	0.002	0.002	0.000	0.000	0.000	0.000
335	C	340	LEU	0	-0.024	0.003	17.389	-0.022	-0.022	0.000	0.000	0.000	0.000
336	C	341	THR	0	-0.037	-0.036	11.940	0.022	0.022	0.000	0.000	0.000	0.000
337	C	342	TYR	0	0.023	0.000	13.517	-0.021	-0.021	0.000	0.000	0.000	0.000
338	C	343	ASP	-1	-0.849	-0.919	15.401	0.302	0.302	0.000	0.000	0.000	0.000
339	C	344	GLU	-1	-0.906	-0.938	12.066	0.186	0.186	0.000	0.000	0.000	0.000
340	C	345	VAL	0	-0.037	-0.014	10.330	-0.033	-0.033	0.000	0.000	0.000	0.000
341	C	346	ILE	0	-0.044	-0.016	12.058	-0.067	-0.067	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.044	-0.027	14.946	-0.060	-0.060	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.045	-0.011	8.283	-0.019	-0.019	0.000	0.000	0.000	0.000
344	C	349	VAL	0	-0.027	-0.010	12.315	0.003	0.003	0.000	0.000	0.000	0.000
345	C	350	PRO	0	-0.074	-0.039	10.709	-0.030	-0.030	0.000	0.000	0.000	0.000
346	C	351	PRO	-1	-0.921	-0.947	9.550	-0.563	-0.563	0.000	0.000	0.000	0.000

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