FMO DATABASE

FMODB ID: P4JNP

Calculation Name: 1KV2-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(5-tert-butyl-2-p-tolyl-2h-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)-naphthalen-1-yl]-urea

ligand 3-letter code: B96

PDB ID: 1KV2

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

Apendix: None

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	B96
LigandFragmentNumber	347
LigandCharge	B96=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5833337.147926
FMO2-HF: Nuclear repulsion	5692693.047826
FMO2-HF: Total energy	-140644.1001
FMO2-MP2: Total energy	-141056.407694

3D Structure

Snapshot

Ligand structure

B96

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.
-235.386	-198.971	118.829	-37.394	-117.848	0.087

Interactive mode: IFIE and PIEDA for fragment #347(A:391:B96)

Summations of interaction energy for fragment #347(A:391:B96)

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.
-235.386	-198.971	118.829	-37.394	-117.848	-0.087

Interaction energy analysis for fragmet #347(A:391:B96)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.912 / q_NPA : 1.020

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	0.837	0.900	15.993	13.647	13.647	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.026	0.046	19.059	0.296	0.296	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.028	0.016	13.080	-0.591	-0.591	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.076	-0.045	14.313	0.815	0.815	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.951	0.974	16.282	12.557	12.557	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.049	0.002	15.173	-0.078	-0.078	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.910	-0.955	16.375	-16.436	-16.436	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.058	0.049	12.258	0.061	0.061	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.013	0.011	12.160	0.166	0.166	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.887	0.933	14.896	16.631	16.631	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.042	-0.031	13.018	0.463	0.463	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.039	0.028	15.444	0.216	0.216	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.060	-0.044	7.344	-1.112	-1.112	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.893	-0.972	13.545	-13.916	-13.916	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.000	0.011	10.225	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.005	0.009	11.496	0.938	0.938	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.771	-0.931	14.177	-14.694	-14.694	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.818	0.903	11.676	18.970	18.970	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.041	-0.013	8.605	-0.998	-0.998	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.045	0.018	12.419	0.645	0.645	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.034	-0.033	12.509	-1.233	-1.233	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.055	0.032	9.854	-2.000	-2.000	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.001	-0.016	8.522	2.221	2.221	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.019	-0.026	7.557	-4.000	-4.000	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.075	-0.021	3.158	-1.152	-0.456	0.061	-0.130	-0.628	-0.001
26	A	31	GLY	0	0.021	0.012	5.219	0.269	0.269	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.008	-0.019	5.973	1.063	1.063	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.014	0.010	7.957	-1.099	-1.099	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.044	0.037	8.724	0.356	0.356	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.032	-0.059	4.570	-4.434	-3.837	-0.001	-0.034	-0.562	0.000
31	A	36	GLY	0	-0.033	-0.023	6.086	0.735	0.735	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.030	0.051	6.637	1.697	1.697	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.037	-0.018	1.980	-2.461	-2.076	6.292	-1.787	-4.890	-0.004
34	A	39	CYS	0	-0.009	0.038	4.937	1.290	1.519	-0.001	-0.015	-0.213	0.000
35	A	40	ALA	0	-0.011	-0.002	4.644	-2.353	-2.234	-0.001	-0.015	-0.103	0.000
36	A	41	ALA	0	0.004	0.010	5.822	3.553	3.553	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.070	-0.022	8.929	-1.294	-1.294	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.679	-0.807	10.453	-18.767	-18.767	0.000	0.000	0.000	0.000
39	A	44	THR	0	0.003	0.011	12.393	0.648	0.648	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.902	0.957	14.629	16.636	16.636	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.040	-0.067	12.587	0.389	0.389	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.034	-0.004	15.214	0.185	0.185	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.013	0.024	10.096	-0.435	-0.435	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.975	7.128	26.303	26.303	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.007	-0.023	5.991	-0.532	-0.532	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.038	-0.014	2.431	-4.646	-2.176	1.666	-1.362	-2.774	0.003
47	A	52	VAL	0	0.029	-0.002	3.091	-1.161	0.736	0.144	-0.779	-1.263	-0.007
48	A	53	LYS	1	0.783	0.870	2.892	34.681	39.734	1.942	-1.768	-5.227	0.018
49	A	54	LYS	1	0.911	0.996	4.545	20.601	20.883	0.005	-0.070	-0.217	0.001
50	A	55	LEU	0	-0.038	-0.031	5.073	-0.707	-0.707	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.059	0.011	8.230	2.045	2.045	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.915	0.986	10.049	16.222	16.222	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.002	0.013	8.216	0.709	0.709	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.058	0.012	8.741	0.084	0.084	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.066	0.047	11.312	0.986	0.986	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.014	-0.006	11.585	0.440	0.440	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.102	0.031	11.548	-0.531	-0.531	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.015	0.013	7.621	-0.376	-0.376	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.110	-0.067	7.074	-0.726	-0.726	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.046	0.022	6.717	-1.018	-1.018	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.861	0.951	7.349	13.104	13.104	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.773	0.828	2.101	18.011	15.014	6.674	-1.046	-2.631	0.010
63	A	68	THR	0	-0.010	-0.013	2.731	-4.640	-3.220	0.616	-0.844	-1.191	-0.011
64	A	69	TYR	0	0.022	0.027	4.658	-1.961	-1.864	-0.001	-0.009	-0.087	0.000
65	A	70	ARG	1	0.860	0.927	2.317	16.139	17.906	0.947	-0.510	-2.203	0.002
66	A	71	GLU	-1	-0.811	-0.885	2.057	-69.934	-61.671	9.821	-6.477	-11.606	-0.054
67	A	72	LEU	0	-0.029	-0.028	3.180	0.234	-1.080	0.164	1.991	-0.841	0.001
68	A	73	ARG	1	0.840	0.866	6.479	15.842	15.842	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.005	0.028	2.111	-2.113	-0.088	2.658	-0.943	-3.740	-0.006
70	A	75	LEU	0	0.007	-0.003	2.186	-4.118	-1.236	5.095	-1.397	-6.580	0.002
71	A	76	LYS	1	0.786	0.876	5.272	17.669	17.774	-0.001	-0.002	-0.102	0.000
72	A	77	HIS	0	-0.082	-0.041	6.886	0.988	0.988	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.104	-0.027	2.576	-0.362	0.393	0.897	-0.248	-1.404	-0.001
74	A	79	LYS	1	0.925	0.937	5.925	16.271	16.271	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.053	6.998	0.049	0.049	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.816	-0.913	8.454	-18.986	-18.986	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.030	-0.015	8.641	-0.861	-0.861	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.014	-0.018	2.848	-1.353	-0.611	0.311	-0.160	-0.893	0.000
79	A	84	ILE	0	-0.106	-0.020	2.312	-5.845	-1.085	3.245	-1.629	-6.376	0.010
80	A	85	GLY	0	0.061	0.024	4.007	1.461	1.865	0.001	-0.082	-0.324	0.000
81	A	86	LEU	0	-0.060	-0.022	3.422	-3.048	-2.636	0.011	-0.079	-0.344	-0.001
82	A	87	LEU	0	-0.006	0.016	6.036	1.936	1.936	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.812	-0.896	6.509	-18.302	-18.302	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.043	-0.040	5.888	-2.936	-2.936	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.012	0.007	7.516	1.888	1.888	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.025	-0.065	10.042	-0.631	-0.631	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.015	-0.011	12.824	0.320	0.320	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.029	0.052	16.239	0.595	0.595	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.919	0.972	17.909	10.542	10.542	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.069	-0.044	20.599	0.513	0.513	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.074	0.011	17.207	-0.362	-0.362	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.971	-0.980	19.415	-10.509	-10.509	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.861	-0.934	20.808	-12.501	-12.501	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.024	0.017	12.375	-0.643	-0.643	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.013	0.022	15.338	0.148	0.148	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.868	-0.957	11.862	-19.950	-19.950	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.017	0.035	7.424	0.594	0.594	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.039	0.017	7.073	-1.062	-1.062	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.005	-0.012	2.185	-0.782	-0.188	3.159	-1.054	-2.699	0.003
100	A	105	VAL	0	-0.005	0.010	2.831	-4.132	-2.614	0.404	-0.531	-1.392	-0.005
101	A	106	THR	0	0.010	-0.007	2.644	-2.031	0.071	1.951	-0.659	-3.393	0.002
102	A	107	HIS	0	0.099	0.050	4.227	-2.833	-2.588	0.000	-0.019	-0.226	0.000
103	A	108	LEU	0	-0.083	-0.041	1.991	-7.444	-10.634	10.560	-2.293	-5.077	-0.004
104	A	109	MET	0	0.044	0.002	1.969	0.869	-3.329	10.416	-2.053	-4.164	-0.003
105	A	110	GLY	0	-0.072	-0.034	2.175	0.836	1.239	3.423	-1.296	-2.530	-0.010
106	A	111	ALA	0	0.060	0.025	3.316	2.595	2.233	0.007	0.751	-0.395	-0.002
107	A	112	ASP	-1	-0.683	-0.808	4.139	-41.369	-41.132	0.000	-0.072	-0.166	0.000
108	A	113	LEU	0	0.021	0.006	6.389	3.592	3.592	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.204	-0.120	9.208	5.644	5.644	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.038	-0.051	9.771	2.376	2.376	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.094	-0.031	9.580	-1.490	-1.490	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.046	0.028	7.561	-2.141	-2.141	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.874	0.943	9.556	22.336	22.336	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.013	-0.007	11.521	-0.180	-0.180	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.022	0.030	13.446	1.416	1.416	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.896	0.922	15.347	13.409	13.409	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.054	0.028	18.874	-0.180	-0.180	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.031	0.003	20.159	0.923	0.923	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.793	-0.905	20.985	-12.335	-12.335	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.766	-0.880	21.425	-13.478	-13.478	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.046	0.013	16.542	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.042	-0.018	17.047	-0.916	-0.916	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.026	17.987	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.056	0.042	14.519	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.037	-0.022	12.196	-0.625	-0.625	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.008	-0.020	13.178	-0.796	-0.796	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.059	-0.047	13.219	-0.393	-0.393	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.062	0.009	11.582	-0.737	-0.737	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.023	0.010	8.142	-0.778	-0.778	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.019	-0.017	8.760	0.039	0.039	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.789	0.910	11.023	16.623	16.623	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.014	0.005	7.317	0.076	0.076	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.038	-0.042	5.901	-0.230	-0.230	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.844	0.862	7.765	13.407	13.407	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.068	0.061	5.568	0.072	0.072	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.014	0.029	2.921	-0.205	0.529	0.075	-0.121	-0.688	0.000
137	A	142	HIS	0	-0.114	-0.083	5.993	1.005	1.005	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.132	-0.059	8.281	0.790	0.790	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.011	0.001	7.982	0.470	0.470	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.920	-0.946	9.740	-12.365	-12.365	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.077	-0.028	3.192	-0.758	-0.249	0.047	-0.082	-0.473	0.000
142	A	147	ILE	0	-0.020	-0.032	6.307	0.064	0.064	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.054	-0.049	2.398	-0.672	1.065	1.861	-0.863	-2.735	0.003
144	A	149	ARG	1	0.896	0.942	4.197	14.961	15.067	0.000	-0.001	-0.105	0.000
145	A	150	ASP	-1	-0.851	-0.940	5.872	-20.030	-20.030	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.001	0.013	5.780	-1.871	-1.871	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.886	0.954	7.571	24.519	24.519	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.083	0.041	8.749	-2.266	-2.266	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.031	0.022	7.948	-1.550	-1.550	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.090	-0.044	4.919	-10.711	-10.711	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.011	0.000	5.554	2.056	2.056	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.031	0.002	2.722	-3.324	-2.702	0.260	-0.244	-0.638	-0.003
153	A	158	VAL	0	0.017	0.011	4.478	5.489	5.620	-0.001	-0.010	-0.121	0.000
154	A	159	ASN	0	0.021	-0.018	6.394	-0.773	-0.773	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.967	-1.000	7.568	-19.004	-19.004	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.887	-0.934	10.668	-16.848	-16.848	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.141	-0.075	11.187	1.448	1.448	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.815	-0.844	9.918	-21.541	-21.541	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.040	-0.039	7.919	-2.963	-2.963	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.868	0.924	5.247	30.331	30.331	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.007	0.009	2.524	-3.508	-2.830	0.692	-0.224	-1.145	-0.001
162	A	167	LEU	0	-0.007	-0.025	1.906	-7.682	-8.547	16.278	-5.629	-9.784	0.017
163	A	168	ASP	-1	-0.827	-0.913	1.876	-29.114	-34.089	13.228	1.058	-9.310	0.014
164	A	169	PHE	0	0.009	-0.019	2.422	-24.041	-16.436	8.860	-5.189	-11.276	-0.061
165	A	170	GLY	0	-0.043	-0.027	3.385	2.944	3.072	0.000	0.138	-0.267	0.000
166	A	171	LEU	0	0.049	0.083	2.623	0.219	0.755	4.903	-0.658	-4.781	0.000
167	A	172	ALA	0	0.023	0.011	5.508	0.719	0.719	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.834	0.901	2.119	25.688	26.759	2.161	-0.948	-2.284	0.001
169	A	174	HIS	0	0.051	0.024	7.299	-0.169	-0.169	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.049	-0.025	9.354	1.034	1.034	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.827	-0.872	7.706	-16.680	-16.680	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.838	-0.940	10.680	-17.368	-17.368	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.907	-0.936	12.753	-16.117	-16.117	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.056	-0.024	14.749	0.853	0.853	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.076	-0.040	15.197	0.811	0.811	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.033	-0.018	15.577	0.499	0.499	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.052	-0.020	9.064	-1.248	-1.248	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.016	0.001	13.578	1.145	1.145	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.091	0.044	11.951	-1.567	-1.567	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.178	-0.083	12.738	-0.902	-0.902	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.923	0.922	13.899	13.766	13.766	0.000	0.000	0.000	0.000
182	A	187	TRP	0	0.000	0.001	16.382	0.064	0.064	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.023	-0.058	12.733	0.129	0.129	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.857	0.918	10.154	15.845	15.845	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.012	13.925	0.429	0.429	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.058	0.042	15.779	0.086	0.086	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.804	-0.913	16.590	-11.457	-11.457	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.055	-0.060	13.024	0.015	0.015	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.066	0.016	16.812	-0.445	-0.445	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.043	-0.013	19.182	0.186	0.186	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.087	-0.045	18.413	-0.172	-0.172	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.039	0.030	17.626	0.270	0.270	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.004	-0.028	17.420	-0.199	-0.199	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.058	-0.022	16.415	-0.172	-0.172	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.070	0.061	11.748	0.023	0.023	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.031	0.003	14.595	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.109	0.021	10.037	-0.612	-0.612	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.006	0.011	10.708	-0.435	-0.435	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.031	-0.010	10.222	0.091	0.091	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.709	-0.834	7.043	-17.054	-17.054	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.029	-0.014	10.228	-0.500	-0.500	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.012	13.121	0.318	0.318	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.027	-0.001	10.595	0.005	0.005	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.003	0.010	10.408	-0.598	-0.598	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.030	0.015	12.760	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.038	15.260	0.491	0.491	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.023	0.019	10.732	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.012	-0.001	15.180	0.167	0.167	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.016	0.004	17.256	0.436	0.436	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.819	-0.869	17.133	-17.079	-17.079	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.038	-0.008	15.000	0.262	0.262	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.023	-0.012	18.917	0.438	0.438	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.055	-0.015	22.522	0.504	0.504	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.002	0.004	20.466	0.363	0.363	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.890	0.922	21.040	11.155	11.155	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.010	0.014	18.906	0.044	0.044	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.004	0.005	20.134	0.614	0.614	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.016	-0.017	19.478	0.633	0.633	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.049	0.023	20.423	-0.359	-0.359	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.025	0.003	21.680	0.431	0.431	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.040	-0.027	22.244	-0.734	-0.734	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.845	-0.948	22.782	-10.856	-10.856	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.014	0.020	17.757	0.115	0.115	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.026	0.003	22.342	0.066	0.066	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.816	-0.863	25.479	-10.583	-10.583	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.026	-0.022	19.621	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.029	-0.004	23.140	0.007	0.007	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.979	0.988	24.171	9.670	9.670	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.090	-0.046	23.625	0.269	0.269	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.008	0.012	19.838	0.137	0.137	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.017	-0.016	24.127	0.164	0.164	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.914	0.999	27.124	10.054	10.054	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.003	0.002	24.169	0.219	0.219	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.016	0.013	23.677	0.192	0.192	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.038	0.011	27.058	0.233	0.233	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.028	-0.020	28.411	-0.157	-0.157	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.004	-0.015	27.159	0.131	0.131	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.072	0.058	29.542	0.192	0.192	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.004	-0.016	31.527	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.970	-0.997	28.693	-8.196	-8.196	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.074	0.039	24.465	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.051	0.008	28.060	-0.090	-0.090	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.856	0.953	30.118	7.284	7.284	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.854	0.918	25.179	8.776	8.776	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.016	0.027	25.256	-0.249	-0.249	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.059	0.034	25.927	0.199	0.199	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.017	0.036	26.103	0.163	0.163	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.826	-0.927	28.045	-7.253	-7.253	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.044	0.037	27.988	0.085	0.085	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.020	-0.018	25.621	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.844	0.908	27.443	7.734	7.734	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.020	-0.033	30.038	0.095	0.095	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.000	0.005	28.224	0.018	0.018	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.000	-0.009	25.692	0.002	0.002	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.032	-0.023	29.829	0.084	0.084	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.058	-0.019	33.008	0.242	0.242	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.050	-0.005	29.345	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.039	-0.025	33.617	0.092	0.092	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.011	0.008	34.274	-0.313	-0.313	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.044	-0.019	31.996	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.012	0.025	33.142	-0.059	-0.059	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.863	0.928	27.651	8.952	8.952	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.061	-0.034	29.678	0.120	0.120	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	0.007	30.462	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.076	0.021	23.523	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.022	0.031	28.778	-0.191	-0.191	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.025	-0.048	31.127	0.078	0.078	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.049	0.010	27.008	0.005	0.005	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.015	-0.029	23.288	-0.235	-0.235	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.026	-0.011	28.141	0.094	0.094	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.020	-0.010	30.655	-0.178	-0.178	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.012	0.019	26.036	-0.201	-0.201	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.091	0.044	25.663	0.710	0.710	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.046	0.003	26.825	-0.219	-0.219	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.026	-0.014	25.379	0.125	0.125	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.041	0.014	22.626	-0.190	-0.190	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.062	-0.025	22.882	-0.181	-0.181	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.881	-0.944	24.995	-9.635	-9.635	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.037	0.016	18.051	0.035	0.035	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.014	0.003	19.638	-0.202	-0.202	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.859	-0.908	21.466	-9.477	-9.477	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.890	0.962	21.245	9.786	9.786	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.004	-0.011	14.981	-0.185	-0.185	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.049	-0.019	18.145	-0.226	-0.226	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.064	0.069	20.561	0.400	0.400	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.030	-0.008	20.989	-0.249	-0.249	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.780	-0.896	21.597	-9.343	-9.343	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.033	0.029	17.743	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.907	-0.960	18.985	-9.572	-9.572	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.755	0.866	21.622	9.041	9.041	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.743	0.835	15.802	11.704	11.704	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.023	0.013	17.146	0.108	0.108	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.007	15.004	-0.485	-0.485	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.087	0.033	11.615	0.076	0.076	0.000	0.000	0.000	0.000
295	A	300	ALA	0	-0.002	-0.002	13.716	0.105	0.105	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.010	-0.014	15.886	0.074	0.074	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	0.003	15.553	0.229	0.229	0.000	0.000	0.000	0.000
298	A	303	LEU	0	0.022	0.001	13.767	0.113	0.113	0.000	0.000	0.000	0.000
299	A	304	ALA	0	-0.007	0.024	17.570	0.172	0.172	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.074	-0.030	20.379	0.252	0.252	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.011	-0.006	22.176	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.092	-0.065	19.836	-0.103	-0.103	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.003	0.000	17.246	-0.456	-0.456	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.025	0.020	21.136	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.125	-0.056	23.482	0.135	0.135	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.036	-0.054	19.092	-0.425	-0.425	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.114	-0.076	18.882	0.229	0.229	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.790	-0.891	19.959	-11.274	-11.274	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.041	19.613	-0.335	-0.335	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.995	-0.987	19.840	-10.310	-10.310	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.847	-0.930	16.546	-14.469	-14.469	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.749	-0.795	14.465	-13.549	-13.549	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.016	0.037	12.260	0.451	0.451	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.012	-0.011	11.763	-0.507	-0.507	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.021	-0.040	8.688	-0.206	-0.206	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.912	-0.936	10.754	-12.885	-12.885	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.035	-0.016	11.585	-0.402	-0.402	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.052	0.013	6.352	-0.642	-0.642	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.773	-0.845	11.021	-12.337	-12.337	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.039	0.042	8.499	-0.830	-0.830	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.015	-0.041	10.786	0.368	0.368	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.030	-0.032	5.921	0.675	0.675	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.787	-0.902	6.546	-16.131	-16.131	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.103	-0.052	10.422	0.279	0.279	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.938	1.016	13.466	11.646	11.646	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.910	-0.968	12.952	-11.181	-11.181	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.013	13.613	0.365	0.365	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.002	-0.014	14.499	-0.301	-0.301	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	0.001	13.072	-0.393	-0.393	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.860	-0.935	13.891	-11.732	-11.732	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.860	-0.911	15.820	-10.741	-10.741	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.035	-0.024	10.365	-0.546	-0.546	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.859	0.907	11.608	12.748	12.748	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.021	-0.013	13.244	-0.256	-0.256	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.011	0.013	12.473	-0.333	-0.333	0.000	0.000	0.000	0.000
336	A	341	THR	0	0.000	-0.005	9.538	-0.889	-0.889	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.013	-0.010	11.706	-0.287	-0.287	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.875	-0.954	14.952	-12.801	-12.801	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.874	-0.911	10.615	-16.474	-16.474	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.026	-0.012	10.706	-0.436	-0.436	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.026	-0.016	12.305	-0.029	-0.029	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.050	-0.026	14.995	0.328	0.328	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.053	-0.027	9.135	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.029	-0.006	12.914	0.515	0.515	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.094	-0.037	11.831	-0.596	-0.596	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.910	-0.951	10.994	-15.745	-15.745	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:391:B96)