FMO DATABASE

FMODB ID: XN2QX

Calculation Name: 3GCV-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1h-pyrazol-5-yl]urea

ligand 3-letter code: SS6

PDB ID: 3GCV

Chain ID: A

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
LigandResidueName	SS6
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5775955.305139
FMO2-HF: Nuclear repulsion	5635374.015624
FMO2-HF: Total energy	-140581.289515
FMO2-MP2: Total energy	-140992.34717

3D Structure

Snapshot

Ligand structure

SS6

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.
-149.654	-94.700	94.503	-41.797	-107.662	-0.004

Interactive mode: IFIE and PIEDA for fragment #347(A:361:SS6)

Summations of interaction energy for fragment #347(A:361:SS6)

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.
-149.654	-94.7	94.503	-41.797	-107.662	0.004

Interaction energy analysis for fragmet #347(A:361:SS6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.008

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	0.848	0.902	15.708	0.133	0.133	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.091	0.065	18.881	-0.048	-0.048	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.012	0.006	13.642	0.046	0.046	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.050	-0.042	14.956	-0.018	-0.018	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.985	0.982	16.914	0.355	0.355	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.052	0.020	15.305	0.066	0.066	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.852	-0.883	17.091	-0.560	-0.560	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.009	-0.004	11.942	0.035	0.035	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.028	0.015	10.333	0.050	0.050	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.816	0.872	14.279	0.448	0.448	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.023	0.004	12.565	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.005	0.006	15.299	0.080	0.080	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.010	0.019	7.341	-0.095	-0.095	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.953	-0.987	13.612	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	0.006	10.760	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.004	11.923	0.040	0.040	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.840	-0.931	14.549	0.086	0.086	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.799	0.903	13.240	-0.368	-0.368	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.039	-0.044	10.042	0.150	0.150	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	0.004	13.298	-0.145	-0.145	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.035	-0.035	13.108	0.214	0.214	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.025	0.017	10.267	0.111	0.111	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.039	-0.017	9.155	-0.323	-0.323	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.008	-0.012	7.733	0.272	0.272	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.004	0.001	3.026	-1.799	-0.058	0.529	-0.627	-1.643	0.006
26	A	31	GLY	0	0.023	0.015	3.301	-4.107	-2.994	0.044	-0.560	-0.597	-0.003
27	A	32	SER	0	-0.023	-0.018	4.453	1.251	1.333	-0.001	-0.004	-0.078	0.000
28	A	33	GLY	0	-0.014	-0.025	6.867	0.068	0.068	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.055	0.049	6.305	-0.677	-0.677	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.072	-0.049	5.182	-0.222	-0.127	-0.001	-0.001	-0.094	0.000
31	A	36	GLY	0	0.032	0.007	6.799	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.030	0.020	6.311	-0.517	-0.517	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.032	0.012	2.297	-3.344	-0.443	2.512	-1.220	-4.193	0.012
34	A	39	CYS	0	-0.045	0.004	5.445	-0.862	-0.862	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.047	0.029	5.398	1.101	1.101	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.012	-0.004	6.505	-0.876	-0.876	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	0.004	9.389	0.375	0.375	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.732	-0.842	11.022	0.463	0.463	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.022	-0.032	12.783	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.895	0.955	15.720	-0.302	-0.302	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.007	-0.014	12.620	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.012	15.109	0.011	0.011	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.022	0.018	9.693	0.076	0.076	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.976	7.594	-1.616	-1.616	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.026	0.016	5.660	0.376	0.376	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.014	-0.011	2.639	-2.214	-0.699	4.676	-1.851	-4.339	0.013
47	A	52	VAL	0	0.000	-0.003	3.964	-2.626	-1.927	0.005	-0.156	-0.549	0.000
48	A	53	LYS	1	0.837	0.879	2.539	6.508	12.780	2.839	-3.003	-6.108	0.035
49	A	54	LYS	1	0.853	0.916	4.468	-0.143	0.064	0.001	-0.042	-0.167	0.000
50	A	55	LEU	0	0.007	-0.001	5.347	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.017	-0.016	8.657	0.529	0.529	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.898	0.950	10.432	0.976	0.976	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.059	0.052	9.550	0.037	0.037	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.009	10.310	0.059	0.059	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.065	0.030	12.777	0.095	0.095	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.008	0.014	11.568	0.086	0.086	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.109	0.045	11.833	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.003	0.005	8.098	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.094	-0.069	7.373	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.031	0.051	7.589	-0.221	-0.221	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.853	0.931	6.433	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.931	0.958	2.193	0.922	1.766	1.387	-0.467	-1.764	0.002
63	A	68	THR	0	-0.009	-0.025	3.071	-2.308	-0.911	0.125	-0.708	-0.815	-0.007
64	A	69	TYR	0	0.006	0.011	5.664	-0.395	-0.395	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.922	0.952	2.561	-2.551	-1.386	0.843	-0.418	-1.591	0.000
66	A	71	GLU	-1	-0.750	-0.829	1.950	-45.418	-42.467	16.507	-6.963	-12.495	-0.065
67	A	72	LEU	0	-0.014	-0.009	3.389	-0.326	-0.568	0.104	0.657	-0.519	0.000
68	A	73	ARG	1	0.883	0.920	6.637	0.767	0.767	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.036	0.022	2.365	-2.033	0.003	1.561	-0.662	-2.934	-0.001
70	A	75	LEU	0	-0.002	-0.024	2.412	-3.469	-0.691	3.920	-1.167	-5.531	0.006
71	A	76	LYS	1	0.748	0.860	5.422	1.247	1.247	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.096	-0.068	7.397	0.169	0.169	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.088	-0.014	2.771	-0.861	0.075	0.503	-0.201	-1.237	0.000
74	A	79	LYS	1	0.922	0.946	6.162	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.116	0.063	7.092	0.027	0.027	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.821	-0.906	8.546	1.230	1.230	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	-0.013	8.536	0.077	0.077	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.028	0.001	2.664	-0.529	-0.054	1.108	-0.233	-1.351	-0.001
79	A	84	ILE	0	-0.065	-0.026	2.352	-4.114	-1.117	2.158	-1.235	-3.919	0.008
80	A	85	GLY	0	0.067	0.041	4.313	-1.266	-1.015	0.000	-0.030	-0.220	0.000
81	A	86	LEU	0	-0.068	-0.045	4.214	0.384	0.628	0.000	-0.016	-0.228	0.000
82	A	87	LEU	0	-0.029	-0.017	6.411	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.824	-0.903	6.837	-0.198	-0.198	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.012	0.009	6.482	-0.522	-0.522	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.016	-0.005	8.430	0.227	0.227	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.034	10.404	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.000	-0.003	13.190	0.079	0.079	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.055	-0.002	16.206	0.059	0.059	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.941	0.968	18.441	0.259	0.259	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.010	-0.001	21.201	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.083	0.038	17.487	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.905	-0.967	19.863	-0.378	-0.378	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.955	-0.969	20.667	-0.374	-0.374	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.058	-0.027	12.951	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.072	-0.054	16.299	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.933	-0.957	12.665	-1.090	-1.090	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.024	0.013	7.819	0.121	0.121	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.000	-0.001	6.871	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.007	2.725	-1.830	-0.165	0.591	-0.574	-1.682	0.002
100	A	105	VAL	0	0.001	0.007	3.062	-1.664	-0.245	0.141	-0.673	-0.886	-0.008
101	A	106	THR	0	0.039	0.026	2.385	-9.520	-6.634	5.407	-2.447	-5.846	0.003
102	A	107	HIS	0	0.110	0.048	4.311	-0.347	0.160	0.000	-0.089	-0.419	0.000
103	A	108	LEU	0	-0.092	-0.034	2.178	-8.275	-5.016	5.546	-3.174	-5.630	-0.009
104	A	109	MET	0	0.019	0.010	2.075	-11.855	-12.562	9.677	-3.100	-5.871	0.029
105	A	110	GLY	0	0.012	0.003	2.854	-5.128	-3.048	0.256	-0.894	-1.442	-0.010
106	A	111	ALA	0	0.015	0.010	5.439	-0.249	-0.249	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.798	-0.876	7.888	0.851	0.851	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.040	0.008	9.369	-0.256	-0.256	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.039	0.019	11.862	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.032	-0.024	9.389	0.028	0.028	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.050	0.041	13.001	-0.066	-0.066	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.018	-0.003	15.593	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.842	0.920	16.018	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.040	-0.006	16.448	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.026	-0.012	17.954	0.040	0.040	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.928	0.966	21.319	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.017	0.010	19.129	0.005	0.005	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.003	0.005	23.489	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.722	-0.843	23.529	0.399	0.399	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.867	-0.887	22.736	0.524	0.524	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.055	0.020	18.000	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.020	-0.015	18.863	0.069	0.069	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.021	-0.021	17.868	0.070	0.070	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.055	17.325	0.033	0.033	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.012	-0.010	14.632	0.097	0.097	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.035	-0.037	13.156	0.094	0.094	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.041	-0.048	13.304	0.061	0.061	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.032	0.001	11.532	0.131	0.131	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.008	8.216	0.095	0.095	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.017	-0.011	8.641	0.017	0.017	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.831	0.916	10.859	-0.880	-0.880	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.040	0.013	7.124	-0.032	-0.032	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.035	-0.028	5.660	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.867	0.933	7.451	-0.553	-0.553	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.020	0.026	5.531	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.004	-0.006	2.593	-1.747	-0.340	1.035	-0.326	-2.116	-0.003
137	A	142	HIS	0	-0.105	-0.074	5.477	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.058	-0.016	7.951	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.017	0.005	7.057	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.906	-0.938	9.115	0.451	0.451	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.066	-0.014	2.848	-0.495	0.152	0.162	-0.115	-0.695	0.000
142	A	147	ILE	0	-0.033	-0.030	6.051	-0.129	-0.129	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.031	-0.013	2.352	-1.472	-0.268	2.003	-0.739	-2.467	0.001
144	A	149	ARG	1	0.909	0.939	4.161	-1.569	-1.439	0.000	0.000	-0.130	0.000
145	A	150	ASP	-1	-0.874	-0.921	6.264	-0.480	-0.480	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.055	0.032	5.515	0.023	0.023	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.881	0.940	7.816	0.178	0.178	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.058	0.019	9.241	0.244	0.244	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.024	0.007	9.066	0.323	0.323	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.008	-0.005	5.461	-0.546	-0.546	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.021	-0.004	5.925	1.030	1.030	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.030	0.015	6.359	-0.448	-0.448	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.001	0.004	8.386	-0.174	-0.174	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.083	-0.047	9.799	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.920	-0.981	10.968	1.321	1.321	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.941	-0.963	13.633	0.682	0.682	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.081	-0.036	14.835	-0.087	-0.087	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.883	12.337	1.347	1.347	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.045	-0.016	8.547	0.261	0.261	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.841	0.922	6.533	-2.423	-2.423	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.001	-0.012	2.391	-0.232	-0.060	1.411	-0.260	-1.323	-0.001
162	A	167	LEU	0	-0.057	-0.035	2.015	-4.304	-1.583	6.906	-3.608	-6.019	0.009
163	A	168	ASP	-1	-0.870	-0.921	1.944	-21.411	-19.894	11.857	-3.349	-10.025	0.003
164	A	169	PHE	0	-0.001	-0.028	2.356	-12.994	-7.370	6.958	-2.903	-9.679	-0.020
165	A	170	GLY	0	-0.042	-0.022	4.074	-1.990	-1.525	0.000	-0.076	-0.389	0.000
166	A	171	LEU	0	-0.031	-0.041	5.031	1.232	1.232	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.028	-0.004	2.424	0.017	-0.847	3.721	-0.665	-2.192	0.003
168	A	173	ARG	1	0.803	0.873	3.369	1.053	1.384	0.013	0.105	-0.448	0.000
169	A	174	HIS	0	-0.014	0.002	5.191	0.612	0.646	-0.001	-0.003	-0.031	0.000
170	A	175	THR	0	-0.045	-0.039	7.685	-0.422	-0.422	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.867	-0.929	10.362	-1.470	-1.470	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.929	-0.960	11.179	-0.587	-0.587	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.781	-0.834	11.838	-1.112	-1.112	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.001	0.010	7.637	0.391	0.391	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.049	-0.051	11.301	0.257	0.257	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.023	-0.013	13.759	0.168	0.168	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.147	-0.111	11.861	0.183	0.183	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.061	-0.041	12.419	0.163	0.163	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.030	0.036	13.706	-0.098	-0.098	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.023	-0.008	11.515	0.012	0.012	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.814	0.896	13.957	0.362	0.362	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.036	-0.023	16.688	0.035	0.035	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.018	-0.051	12.851	0.024	0.024	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.889	0.977	10.306	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.037	0.018	14.149	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.041	0.012	16.117	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.773	-0.861	16.471	0.318	0.318	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.042	0.012	12.075	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.095	-0.030	16.449	-0.073	-0.073	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.041	-0.019	19.140	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.065	-0.028	17.767	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.010	0.003	18.533	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.000	0.009	17.010	0.024	0.024	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.008	0.020	15.440	0.025	0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.022	-0.034	12.752	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.018	0.009	13.747	0.036	0.036	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.116	0.031	9.757	0.002	0.002	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.012	0.009	10.692	0.079	0.079	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.030	10.252	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.726	-0.848	7.080	1.457	1.457	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.015	0.008	10.276	0.005	0.005	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.029	0.001	13.159	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.022	-0.038	10.894	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.021	0.008	10.570	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.050	0.036	13.030	-0.037	-0.037	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.039	15.559	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.002	0.007	11.040	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	213	MET	0	-0.003	0.014	15.459	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.005	-0.009	17.425	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.844	-0.891	17.730	0.225	0.225	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	-0.009	15.682	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.035	-0.004	19.893	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.098	-0.045	22.996	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.010	0.001	22.834	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.906	0.947	22.773	-0.145	-0.145	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.023	0.015	19.045	0.015	0.015	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.007	0.020	20.200	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.025	-0.026	19.834	-0.024	-0.024	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.043	0.017	21.040	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.019	0.023	22.017	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.024	-0.022	22.747	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.818	-0.892	23.045	-0.157	-0.157	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.078	0.003	18.024	0.033	0.033	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.006	0.006	22.731	0.037	0.037	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.884	-0.951	25.806	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.030	0.001	19.869	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.004	-0.005	22.189	0.032	0.032	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.917	0.969	24.453	0.051	0.051	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.017	24.627	0.015	0.015	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.014	0.015	20.288	0.016	0.016	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.001	-0.011	24.482	0.013	0.013	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.916	0.976	27.498	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.013	0.000	23.901	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.001	-0.014	23.750	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.009	27.155	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.043	-0.030	28.657	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.020	0.012	27.663	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.036	0.019	29.595	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.018	-0.005	31.537	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.893	-0.960	30.831	0.092	0.092	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.008	0.000	24.999	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.007	-0.010	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.897	0.964	30.338	-0.079	-0.079	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.931	0.973	24.313	-0.182	-0.182	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.009	0.024	25.814	0.003	0.003	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.002	-0.007	26.886	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.030	0.020	28.170	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.866	-0.940	29.772	0.002	0.002	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.014	0.011	31.387	0.005	0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.030	0.015	28.204	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.915	0.964	30.192	-0.034	-0.034	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.045	-0.025	31.993	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.036	0.023	29.338	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.002	-0.014	27.339	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.062	-0.055	31.449	0.007	0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.074	-0.022	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.032	0.000	30.136	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.035	-0.013	34.660	0.004	0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.089	0.030	34.869	0.006	0.006	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.059	-0.018	31.972	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.009	0.013	33.216	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.816	0.905	27.512	-0.179	-0.179	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.042	-0.002	29.728	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.026	0.006	30.308	0.014	0.014	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.047	0.014	23.401	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.029	0.024	28.720	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.038	-0.026	30.998	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.033	-0.009	27.878	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.023	24.001	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.010	0.001	28.650	0.011	0.011	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.015	-0.012	30.728	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.006	26.002	0.013	0.013	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.001	-0.019	25.899	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.013	26.932	0.009	0.009	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	0.004	25.348	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.027	22.703	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.019	-0.015	22.923	0.009	0.009	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.825	-0.897	25.053	0.271	0.271	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.014	0.006	17.949	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.022	-0.009	19.829	0.011	0.011	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.843	-0.915	21.563	0.206	0.206	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.844	0.927	21.461	-0.294	-0.294	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.002	0.021	15.296	0.016	0.016	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.030	-0.007	18.430	0.005	0.005	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.003	0.014	20.657	-0.041	-0.041	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	-0.011	20.957	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.912	-0.966	21.644	0.225	0.225	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.023	0.015	17.302	0.021	0.021	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.899	-0.957	18.472	0.284	0.284	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.845	0.914	20.664	-0.197	-0.197	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.678	0.817	15.976	-0.384	-0.384	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.015	0.011	17.372	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.064	0.013	14.811	0.037	0.037	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.064	0.024	11.467	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.010	0.006	13.531	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.000	-0.003	15.707	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.016	15.524	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.013	-0.010	13.367	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.026	0.036	17.354	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.112	-0.051	20.264	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.001	22.132	0.012	0.012	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.115	-0.104	19.844	0.006	0.006	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.029	0.004	17.013	0.020	0.020	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.026	-0.008	21.301	0.012	0.012	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.028	-0.016	23.728	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.062	-0.076	18.843	0.027	0.027	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.127	-0.061	18.932	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.793	-0.895	19.462	0.402	0.402	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.079	-0.032	19.049	0.025	0.025	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.993	-0.988	19.731	0.326	0.326	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.881	-0.943	16.824	0.627	0.627	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.791	-0.850	14.264	0.610	0.610	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.006	0.010	12.117	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.034	10.967	0.048	0.048	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.009	-0.009	8.382	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.832	-0.886	10.166	0.063	0.063	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.010	-0.022	12.248	0.002	0.002	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.082	-0.024	11.443	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.837	-0.912	11.684	0.119	0.119	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.039	0.023	7.007	-0.274	-0.274	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.025	-0.016	7.338	0.114	0.114	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.016	-0.023	7.309	-0.118	-0.118	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.979	-1.011	8.108	0.440	0.440	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.003	0.010	8.752	-0.095	-0.095	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.929	0.992	11.069	0.082	0.082	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.871	-0.939	11.760	-0.161	-0.161	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.037	-0.023	12.576	0.013	0.013	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.034	0.015	14.765	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.036	-0.027	13.788	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.883	-0.957	14.026	-0.557	-0.557	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.873	-0.937	15.662	-0.303	-0.303	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.016	-0.007	9.520	-0.025	-0.025	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.947	1.002	11.395	0.530	0.530	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.042	0.016	13.319	-0.034	-0.034	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.001	0.015	12.047	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.049	-0.052	9.461	-0.126	-0.126	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	-0.006	11.456	-0.065	-0.065	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.854	-0.924	14.951	-0.404	-0.404	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.916	-0.921	10.798	-0.589	-0.589	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.003	-0.014	11.111	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.056	-0.012	13.096	0.099	0.099	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.037	16.060	0.062	0.062	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.028	-0.005	9.965	0.011	0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.029	-0.008	13.964	0.055	0.055	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.077	-0.040	12.627	0.000	0.000	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.931	-0.953	11.476	0.477	0.477	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:SS6)