FMO DATABASE

FMODB ID: X16ZP

Calculation Name: 3HL7-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1h-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

ligand 3-letter code: I47

PDB ID: 3HL7

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. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	I47
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5797296.921482
FMO2-HF: Nuclear repulsion	5656690.726869
FMO2-HF: Total energy	-140606.194612
FMO2-MP2: Total energy	-141015.989857

3D Structure

Snapshot

Ligand structure

I47

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.
-87.607	-48.951	41.118	-21.531	-58.245	-0.006

Interactive mode: IFIE and PIEDA for fragment #347(A:401:I47)

Summations of interaction energy for fragment #347(A:401:I47)

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.
-87.607	-48.951	41.118	-21.531	-58.245	0.006

Interaction energy analysis for fragmet #347(A:401:I47)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.022

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	THR	1	0.833	0.905	19.076	-0.275	-0.275	0.000	0.000	0.000	0.000
2	A	7	PHE	0	0.080	0.049	13.637	-0.018	-0.018	0.000	0.000	0.000	0.000
3	A	8	TYR	0	-0.007	-0.003	14.315	-0.052	-0.052	0.000	0.000	0.000	0.000
4	A	9	ARG	1	0.964	0.988	16.293	-0.169	-0.169	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.027	0.009	14.808	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.920	-0.954	16.375	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.038	0.010	11.859	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.074	0.038	9.410	0.054	0.054	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.956	0.992	13.423	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.121	-0.068	12.168	0.113	0.113	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.006	-0.004	14.865	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	17	TRP	0	0.022	0.009	6.869	0.126	0.126	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.933	-0.976	13.443	0.297	0.297	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.026	0.015	10.067	0.137	0.137	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.012	-0.003	11.715	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.883	-0.963	14.015	0.117	0.117	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.871	0.960	12.149	-0.662	-0.662	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.040	-0.034	9.320	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	24	GLN	0	0.000	-0.014	12.300	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.025	-0.017	13.041	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.006	0.006	9.936	-0.141	-0.141	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.015	-0.001	9.188	0.070	0.070	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.002	-0.004	7.754	-0.569	-0.569	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.012	0.002	2.782	-1.363	0.205	0.265	-0.358	-1.475	0.000
25	A	30	GLY	0	0.005	0.009	2.500	-6.790	-4.201	1.449	-1.596	-2.442	-0.017
26	A	31	SER	0	-0.029	-0.019	3.496	0.409	1.083	0.008	0.142	-0.823	0.000
27	A	32	GLY	0	0.055	0.023	2.168	-6.916	-3.729	2.464	-2.357	-3.294	-0.007
28	A	33	ALA	0	0.026	0.019	3.118	-0.252	-0.435	0.045	0.849	-0.711	0.002
29	A	34	TYR	0	-0.013	-0.019	5.600	1.117	1.117	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.024	0.009	7.077	0.170	0.170	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.009	0.022	6.184	-0.561	-0.561	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.026	0.016	2.534	-3.831	0.680	3.736	-1.528	-6.720	0.011
33	A	38	CYS	0	-0.048	0.000	4.933	-1.670	-1.410	-0.001	-0.015	-0.243	0.000
34	A	39	ALA	0	0.020	0.014	5.290	0.291	0.291	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.009	-0.002	6.400	0.174	0.174	0.000	0.000	0.000	0.000
36	A	41	PHE	0	-0.009	0.001	9.275	0.137	0.137	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.762	-0.871	10.433	0.515	0.515	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.045	-0.040	12.316	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.894	0.959	14.818	-0.397	-0.397	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.008	-0.040	12.368	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.005	0.010	15.327	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.015	0.021	9.840	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.951	0.975	7.780	0.838	0.838	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.014	0.004	6.084	0.354	0.354	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.009	0.005	2.572	-3.136	-1.156	3.110	-1.421	-3.669	0.010
46	A	51	VAL	0	-0.004	-0.008	2.741	-3.434	-1.261	0.464	-1.061	-1.576	-0.014
47	A	52	LYS	1	0.797	0.839	2.975	-14.118	-9.033	1.465	-1.961	-4.589	0.022
48	A	53	LYS	1	0.830	0.918	4.389	-0.996	-0.738	0.004	-0.055	-0.206	0.000
49	A	54	LEU	0	0.010	0.004	6.879	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.031	-0.035	9.770	-0.465	-0.465	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.883	0.944	12.567	-0.451	-0.451	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.059	0.038	12.353	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	58	PHE	0	0.063	0.009	14.076	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.029	-0.001	17.541	-0.091	-0.091	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.032	0.003	19.058	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.096	0.055	19.203	0.054	0.054	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.003	0.010	17.000	0.037	0.037	0.000	0.000	0.000	0.000
58	A	63	HIS	0	-0.073	-0.052	15.113	0.034	0.034	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.045	0.029	14.323	0.115	0.115	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.833	0.926	15.022	-0.294	-0.294	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.884	0.954	11.200	-0.826	-0.826	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.013	-0.011	10.311	0.219	0.219	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.009	0.012	10.256	0.152	0.152	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.805	0.866	10.839	-0.485	-0.485	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.773	-0.835	4.258	3.758	3.970	0.000	-0.021	-0.192	0.000
66	A	71	LEU	0	-0.023	0.001	6.904	0.165	0.165	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.888	0.938	8.507	-0.667	-0.667	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.028	-0.002	7.997	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.001	-0.013	2.662	-1.199	-0.109	0.781	-0.315	-1.555	-0.001
70	A	75	LYS	1	0.766	0.856	6.533	-0.953	-0.953	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.048	-0.014	9.295	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	77	MET	0	-0.078	-0.009	8.251	-0.198	-0.198	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.928	0.956	9.742	-0.502	-0.502	0.000	0.000	0.000	0.000
74	A	79	HIS	0	0.102	0.043	11.551	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.833	-0.903	11.061	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.018	-0.008	10.236	0.016	0.016	0.000	0.000	0.000	0.000
77	A	82	VAL	0	-0.031	-0.013	8.166	-0.243	-0.243	0.000	0.000	0.000	0.000
78	A	83	ILE	0	-0.044	-0.011	2.830	-2.166	-0.158	0.607	-0.519	-2.096	0.003
79	A	84	GLY	0	0.088	0.049	6.084	-0.133	-0.133	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.051	-0.016	3.083	0.261	0.973	0.374	-0.196	-0.890	-0.001
81	A	86	LEU	0	-0.015	-0.007	5.174	-0.650	-0.561	-0.001	-0.006	-0.082	0.000
82	A	87	ASP	-1	-0.868	-0.923	5.861	0.660	0.660	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.015	0.002	5.616	0.543	0.656	-0.001	-0.005	-0.107	0.000
84	A	89	PHE	0	-0.010	-0.001	7.685	-0.333	-0.333	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.009	-0.037	10.447	0.109	0.109	0.000	0.000	0.000	0.000
86	A	91	PRO	0	-0.019	-0.010	13.232	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.033	0.005	16.366	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.926	0.953	18.163	-0.286	-0.286	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.002	-0.011	20.879	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.071	0.039	19.909	0.033	0.033	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.910	-0.959	21.186	0.350	0.350	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.941	-0.955	20.545	0.361	0.361	0.000	0.000	0.000	0.000
93	A	98	PHE	0	-0.055	-0.017	13.294	0.038	0.038	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.030	-0.041	17.367	0.005	0.005	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.926	-0.951	13.237	0.749	0.749	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.017	0.006	8.033	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.021	0.019	7.442	0.064	0.064	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.022	0.008	2.887	-0.805	-0.828	2.396	-0.532	-1.842	0.004
99	A	104	VAL	0	0.018	0.013	3.190	-2.371	-1.200	1.503	-0.635	-2.039	-0.007
100	A	105	THR	0	0.014	-0.010	2.340	-2.693	-1.101	5.666	-1.435	-5.823	-0.004
101	A	106	HIS	0	0.081	0.032	4.404	-0.958	-0.593	0.013	0.028	-0.405	0.000
102	A	107	LEU	0	-0.092	-0.054	2.403	-5.233	-1.749	2.125	-1.899	-3.712	0.000
103	A	108	MET	0	0.003	0.004	1.949	-7.525	-11.978	12.815	-3.700	-4.662	0.019
104	A	109	GLY	0	-0.049	-0.023	2.768	-6.451	-4.668	0.523	-0.604	-1.701	-0.010
105	A	110	ALA	0	0.008	0.009	5.343	-0.801	-0.801	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.813	-0.872	3.025	-9.437	-7.860	0.125	-0.582	-1.120	-0.004
107	A	112	LEU	0	0.080	0.014	5.089	1.297	1.372	-0.001	-0.002	-0.072	0.000
108	A	113	ASN	0	-0.049	-0.019	6.003	0.885	0.885	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.073	-0.071	4.300	-1.278	-1.021	-0.001	-0.019	-0.237	0.000
110	A	115	ILE	0	0.002	0.023	7.829	0.413	0.413	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.011	0.000	10.956	0.302	0.302	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.858	0.927	9.280	0.711	0.711	0.000	0.000	0.000	0.000
113	A	118	CYS	0	-0.081	-0.032	12.252	0.019	0.019	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.064	0.027	14.440	0.039	0.039	0.000	0.000	0.000	0.000
115	A	120	LYS	1	0.833	0.939	16.565	0.413	0.413	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.055	0.031	14.602	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.011	-0.009	18.865	0.067	0.067	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.751	-0.878	20.863	-0.427	-0.427	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.867	-0.924	22.481	-0.391	-0.391	0.000	0.000	0.000	0.000
120	A	125	HIS	0	0.037	0.011	16.905	0.024	0.024	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.023	-0.010	17.794	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	127	GLN	0	0.005	0.001	18.737	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.068	0.041	15.985	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.005	-0.007	12.963	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.026	-0.031	15.235	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	131	TYR	0	-0.057	-0.051	17.187	0.022	0.022	0.000	0.000	0.000	0.000
127	A	132	GLN	0	0.037	-0.001	13.364	0.085	0.085	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.033	-0.006	12.161	0.039	0.039	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.015	-0.018	14.486	0.090	0.090	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.814	0.908	15.516	0.245	0.245	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.031	0.011	13.845	0.078	0.078	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.047	-0.035	14.044	0.084	0.084	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.865	0.928	15.916	0.139	0.139	0.000	0.000	0.000	0.000
134	A	139	TYR	0	0.046	0.040	12.432	0.057	0.057	0.000	0.000	0.000	0.000
135	A	140	ILE	0	0.011	0.015	11.026	0.046	0.046	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.095	-0.080	14.449	0.053	0.053	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.066	-0.025	17.858	0.029	0.029	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.018	0.012	15.382	0.021	0.021	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.934	-0.961	17.484	0.134	0.134	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.063	-0.012	12.032	0.028	0.028	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.027	-0.026	15.569	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.027	-0.024	8.574	0.315	0.315	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.875	0.897	12.576	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.844	-0.890	10.565	-0.591	-0.591	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.053	0.052	9.953	-0.259	-0.259	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.865	0.928	7.285	1.230	1.230	0.000	0.000	0.000	0.000
147	A	152	PRO	0	0.059	0.030	8.198	-0.472	-0.472	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.015	-0.003	3.847	-0.401	-0.113	0.000	-0.036	-0.253	0.000
149	A	154	ASN	0	-0.071	-0.035	3.165	-4.935	-3.571	0.080	-0.474	-0.970	-0.004
150	A	155	LEU	0	0.007	0.017	4.883	1.019	1.124	-0.001	-0.005	-0.100	0.000
151	A	156	ALA	0	0.031	0.011	4.563	-1.399	-1.060	0.000	-0.038	-0.302	0.000
152	A	157	VAL	0	-0.021	-0.025	5.935	1.375	1.375	0.000	0.000	0.000	0.000
153	A	158	ASN	0	0.043	0.016	7.029	-0.724	-0.724	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.951	-0.996	9.276	-1.193	-1.193	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.901	-0.943	12.283	-0.615	-0.615	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.090	-0.047	13.099	0.084	0.084	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.895	-0.917	10.763	-0.389	-0.389	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.039	-0.020	9.530	-0.303	-0.303	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.867	0.927	5.185	0.399	0.399	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.004	0.001	7.762	-0.695	-0.695	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.002	-0.005	2.405	-3.517	0.062	1.102	-0.934	-3.747	0.005
162	A	167	ASP	-1	-0.908	-0.970	3.898	-2.161	-1.334	0.004	-0.241	-0.590	-0.001
163	A	168	PHE	0	-0.011	-0.002	5.737	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.038	0.014	8.628	0.220	0.220	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.037	-0.012	5.833	0.112	0.112	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.014	-0.016	10.480	0.016	0.016	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.773	0.846	12.470	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	173	HIS	0	-0.067	-0.011	13.724	0.116	0.116	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.008	-0.046	9.746	0.026	0.026	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.709	-0.766	13.037	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.740	-0.842	14.337	0.142	0.142	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.824	-0.877	12.633	0.290	0.290	0.000	0.000	0.000	0.000
173	A	178	MET	0	0.012	0.010	7.439	-0.141	-0.141	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.049	-0.056	12.590	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.058	-0.033	15.249	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	181	TYR	0	-0.128	-0.100	9.671	0.015	0.015	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.070	-0.033	11.298	0.035	0.035	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.038	0.020	12.452	0.011	0.011	0.000	0.000	0.000	0.000
179	A	184	THR	0	-0.051	-0.051	11.492	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.895	0.945	12.672	0.006	0.006	0.000	0.000	0.000	0.000
181	A	186	TRP	0	-0.008	0.002	13.142	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	187	TYR	0	-0.021	-0.039	11.840	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.814	0.893	14.799	0.208	0.208	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.028	0.017	17.740	0.021	0.021	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.016	0.012	21.085	0.027	0.027	0.000	0.000	0.000	0.000
186	A	191	GLU	-1	-0.751	-0.882	23.893	-0.121	-0.121	0.000	0.000	0.000	0.000
187	A	192	ILE	0	0.018	0.002	18.900	0.022	0.022	0.000	0.000	0.000	0.000
188	A	193	MET	0	-0.066	-0.017	19.218	0.023	0.023	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.037	-0.025	23.567	0.019	0.019	0.000	0.000	0.000	0.000
190	A	195	ASN	0	-0.058	-0.016	24.509	0.010	0.010	0.000	0.000	0.000	0.000
191	A	196	TRP	0	-0.011	0.002	25.911	0.015	0.015	0.000	0.000	0.000	0.000
192	A	197	MET	0	0.018	-0.006	24.937	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	HIS	0	-0.046	-0.020	24.997	0.012	0.012	0.000	0.000	0.000	0.000
194	A	199	TYR	0	-0.001	0.043	19.408	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	200	ASN	0	0.108	0.084	23.222	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	201	GLN	0	0.111	0.021	19.088	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.016	-0.025	19.840	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.058	-0.034	18.179	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.694	-0.830	15.847	-0.350	-0.350	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.005	0.002	16.983	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	206	TRP	0	-0.005	0.006	19.002	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.008	-0.028	14.522	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.014	0.008	15.324	-0.086	-0.086	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.040	0.027	16.672	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	210	CYS	0	-0.095	-0.045	16.630	0.023	0.023	0.000	0.000	0.000	0.000
206	A	211	ILE	0	0.009	0.014	12.131	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	212	MET	0	0.027	0.023	15.116	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.006	0.000	17.948	0.020	0.020	0.000	0.000	0.000	0.000
209	A	214	GLU	-1	-0.867	-0.902	13.724	-0.689	-0.689	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.025	-0.014	13.212	0.001	0.001	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.008	0.017	16.940	0.036	0.036	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.074	-0.043	20.216	0.048	0.048	0.000	0.000	0.000	0.000
213	A	218	GLY	0	-0.030	-0.012	17.947	0.041	0.041	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.894	0.944	18.038	0.298	0.298	0.000	0.000	0.000	0.000
215	A	220	THR	0	0.029	0.024	15.342	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.008	0.017	17.542	0.048	0.048	0.000	0.000	0.000	0.000
217	A	222	PHE	0	-0.010	-0.018	19.049	0.045	0.045	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.035	0.020	18.170	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.018	0.004	19.168	0.033	0.033	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.054	-0.057	19.235	0.011	0.011	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.862	-0.937	21.170	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	227	HIS	0	0.076	0.014	20.196	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	228	ILE	0	-0.031	-0.007	23.362	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.865	-0.927	23.753	-0.101	-0.101	0.000	0.000	0.000	0.000
225	A	230	GLN	0	0.029	0.008	19.368	0.004	0.004	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.011	0.003	23.127	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.900	0.961	25.920	0.046	0.046	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.032	-0.004	22.641	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	234	ILE	0	0.020	0.013	21.790	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.001	-0.018	25.535	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.919	0.973	28.491	0.126	0.126	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.022	0.019	25.079	0.003	0.003	0.000	0.000	0.000	0.000
233	A	238	VAL	0	-0.005	-0.016	26.631	0.003	0.003	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.009	0.019	29.631	0.008	0.008	0.000	0.000	0.000	0.000
235	A	240	THR	0	-0.019	-0.011	31.663	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.002	-0.009	32.312	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.035	0.030	34.467	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.029	-0.004	37.565	0.003	0.003	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.961	-0.984	37.101	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.038	0.018	31.284	0.005	0.005	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.022	-0.001	35.399	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.902	0.954	37.238	0.029	0.029	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.759	0.843	33.566	0.059	0.059	0.000	0.000	0.000	0.000
244	A	249	ILE	0	-0.016	0.019	33.048	0.003	0.003	0.000	0.000	0.000	0.000
245	A	250	SER	0	0.005	0.004	34.858	0.004	0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.020	0.012	33.491	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	GLU	-1	-0.804	-0.914	35.631	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	253	SER	0	-0.010	-0.006	34.477	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.025	0.000	32.438	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.877	0.939	33.877	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ASN	0	0.030	0.021	36.788	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	257	TYR	0	0.004	0.015	30.166	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	ILE	0	0.011	-0.012	31.855	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	GLN	0	-0.065	-0.044	34.584	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.034	-0.020	37.626	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.089	-0.024	32.036	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.023	-0.010	36.602	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	GLN	0	-0.015	-0.002	36.539	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	MET	0	0.024	0.003	31.396	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	PRO	0	-0.023	0.006	35.666	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.962	0.991	30.818	0.154	0.154	0.000	0.000	0.000	0.000
262	A	267	MET	0	-0.041	-0.009	31.020	0.003	0.003	0.000	0.000	0.000	0.000
263	A	268	ASN	0	-0.004	-0.013	32.806	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	PHE	0	0.088	0.026	26.097	0.000	0.000	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.041	0.026	29.874	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	271	ASN	0	-0.042	-0.029	32.185	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	VAL	0	-0.034	-0.014	26.844	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	PHE	0	-0.020	-0.011	23.060	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	274	ILE	0	0.012	0.018	27.718	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	275	GLY	0	-0.047	-0.026	29.514	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	276	ALA	0	-0.013	0.006	26.132	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	277	ASN	0	0.031	-0.001	27.026	0.047	0.047	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.024	0.003	28.475	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	279	LEU	0	0.026	0.015	28.521	0.007	0.007	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.052	0.026	24.371	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	281	VAL	0	-0.045	-0.026	25.782	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	282	ASP	-1	-0.788	-0.858	27.939	-0.185	-0.185	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.005	0.001	22.766	0.011	0.011	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.029	-0.003	21.463	0.002	0.002	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.979	-0.989	25.006	-0.178	-0.178	0.000	0.000	0.000	0.000
281	A	286	LYS	1	0.826	0.892	27.314	0.195	0.195	0.000	0.000	0.000	0.000
282	A	287	MET	0	-0.010	0.006	20.641	0.002	0.002	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.055	-0.017	21.125	0.006	0.006	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.006	0.012	24.888	0.020	0.020	0.000	0.000	0.000	0.000
285	A	290	LEU	0	-0.013	-0.006	26.955	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.810	-0.900	28.005	-0.071	-0.071	0.000	0.000	0.000	0.000
287	A	292	SER	0	0.054	0.032	25.587	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.839	-0.901	27.404	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.813	0.895	29.923	0.071	0.071	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.741	0.866	23.135	0.169	0.169	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.034	0.014	24.219	0.014	0.014	0.000	0.000	0.000	0.000
292	A	297	THR	0	0.039	0.000	24.054	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.082	0.026	19.912	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.019	0.005	21.934	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	GLN	0	-0.002	-0.006	24.291	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	301	ALA	0	-0.013	-0.016	22.706	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.025	-0.010	20.244	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	303	ALA	0	0.031	0.035	24.317	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	HIS	0	-0.098	-0.048	26.416	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	ALA	0	0.030	0.001	27.756	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	306	TYR	0	-0.093	-0.082	21.989	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	307	PHE	0	-0.006	-0.006	21.015	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.005	0.004	25.585	0.010	0.010	0.000	0.000	0.000	0.000
304	A	309	GLN	0	-0.085	-0.039	24.918	0.030	0.030	0.000	0.000	0.000	0.000
305	A	310	TYR	0	-0.031	-0.028	21.362	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	311	HIS	0	-0.074	-0.033	23.212	0.026	0.026	0.000	0.000	0.000	0.000
307	A	312	ASP	-1	-0.801	-0.906	24.043	-0.089	-0.089	0.000	0.000	0.000	0.000
308	A	313	PRO	0	-0.083	-0.036	24.285	0.007	0.007	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.981	-0.979	25.807	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.913	-0.952	20.726	-0.066	-0.066	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.791	-0.861	20.139	-0.211	-0.211	0.000	0.000	0.000	0.000
312	A	317	PRO	0	0.005	0.021	18.222	0.007	0.007	0.000	0.000	0.000	0.000
313	A	318	VAL	0	-0.035	-0.028	19.232	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	319	ALA	0	-0.005	-0.018	15.848	0.027	0.027	0.000	0.000	0.000	0.000
315	A	320	ASP	-1	-0.914	-0.948	17.562	0.260	0.260	0.000	0.000	0.000	0.000
316	A	321	PRO	0	-0.018	-0.020	17.891	0.009	0.009	0.000	0.000	0.000	0.000
317	A	322	TYR	0	-0.003	-0.002	12.951	0.083	0.083	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.830	-0.881	17.325	0.302	0.302	0.000	0.000	0.000	0.000
319	A	324	GLN	0	0.007	-0.014	16.086	0.080	0.080	0.000	0.000	0.000	0.000
320	A	325	SER	0	-0.044	-0.049	18.182	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	326	PHE	0	-0.029	-0.019	13.954	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	327	GLU	-1	-0.692	-0.822	15.286	0.440	0.440	0.000	0.000	0.000	0.000
323	A	328	SER	0	-0.091	-0.031	19.348	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	329	ARG	1	0.910	0.966	21.655	-0.334	-0.334	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.892	-0.939	22.365	0.275	0.275	0.000	0.000	0.000	0.000
326	A	331	LEU	0	-0.019	-0.019	21.481	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.020	-0.002	23.609	0.007	0.007	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.013	-0.015	20.276	0.029	0.029	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.881	-0.942	20.866	0.416	0.416	0.000	0.000	0.000	0.000
330	A	335	GLU	-1	-0.877	-0.932	22.028	0.335	0.335	0.000	0.000	0.000	0.000
331	A	336	TRP	0	-0.011	-0.013	17.549	0.049	0.049	0.000	0.000	0.000	0.000
332	A	337	LYS	1	0.881	0.950	17.287	-0.431	-0.431	0.000	0.000	0.000	0.000
333	A	338	SER	0	0.033	0.005	17.463	0.044	0.044	0.000	0.000	0.000	0.000
334	A	339	LEU	0	-0.010	0.011	17.793	0.020	0.020	0.000	0.000	0.000	0.000
335	A	340	THR	0	-0.040	-0.033	12.126	0.079	0.079	0.000	0.000	0.000	0.000
336	A	341	TYR	0	0.019	0.000	13.851	0.084	0.084	0.000	0.000	0.000	0.000
337	A	342	ASP	-1	-0.861	-0.934	15.883	0.517	0.517	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.919	-0.958	12.483	0.769	0.769	0.000	0.000	0.000	0.000
339	A	344	VAL	0	-0.030	-0.003	10.859	0.089	0.089	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.047	-0.018	12.622	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	346	SER	0	-0.024	-0.011	15.620	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	347	PHE	0	-0.044	-0.012	8.816	0.008	0.008	0.000	0.000	0.000	0.000
343	A	348	VAL	0	-0.010	0.002	12.914	-0.074	-0.074	0.000	0.000	0.000	0.000
344	A	349	PRO	0	-0.057	-0.024	11.263	0.058	0.058	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.036	-0.023	10.342	-0.076	-0.076	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.925	-0.952	13.313	0.377	0.377	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:I47)