FMO DATABASE

FMODB ID: XMNZP

Calculation Name: 1ZZL-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridine

ligand 3-letter code: TZY

PDB ID: 1ZZL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5757355.741676
FMO2-HF: Nuclear repulsion	5617319.312478
FMO2-HF: Total energy	-140036.429199
FMO2-MP2: Total energy	-140445.981628

3D Structure

Snapshot

Ligand structure

TZY

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.
-108.747	-73.334	60.271	-28.499	-67.187	-0.056

Interactive mode: IFIE and PIEDA for fragment #347(A:999:TZY)

Summations of interaction energy for fragment #347(A:999:TZY)

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.
-108.747	-73.334	60.271	-28.499	-67.187	0.056

Interaction energy analysis for fragmet #347(A:999:TZY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.062

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	0.832	0.900	14.943	-0.260	-0.260	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.083	0.061	18.243	-0.023	-0.023	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.022	0.008	13.291	0.031	0.031	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.021	-0.033	14.224	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.911	0.952	16.045	-0.089	-0.089	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.040	0.017	14.414	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.917	-0.959	16.141	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.024	0.007	11.723	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.014	-0.024	12.827	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.940	0.972	14.949	0.202	0.202	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.035	0.001	13.598	0.017	0.017	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.023	0.008	15.664	0.013	0.013	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.001	0.007	6.772	0.075	0.075	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.885	-0.956	13.311	0.145	0.145	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.003	0.000	9.921	0.011	0.011	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.009	11.382	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.848	-0.943	13.685	0.307	0.307	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.798	0.930	11.534	-0.598	-0.598	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.032	-0.026	9.147	0.073	0.073	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.012	-0.006	12.149	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.023	-0.022	12.940	0.045	0.045	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.004	0.011	9.608	0.116	0.116	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.030	0.012	9.834	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.022	-0.013	8.844	0.110	0.110	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.016	-0.001	3.713	-0.125	0.241	0.007	-0.041	-0.332	0.000
26	A	31	GLY	0	0.040	0.005	4.437	-0.839	-0.733	-0.001	-0.018	-0.087	0.000
27	A	32	SER	0	-0.053	-0.017	5.089	-0.092	-0.012	-0.001	-0.001	-0.078	0.000
28	A	33	GLY	0	-0.010	-0.009	8.502	0.083	0.083	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.002	0.005	6.126	0.067	0.067	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.021	0.020	2.425	-8.903	-4.187	7.495	-2.744	-9.467	-0.019
31	A	36	GLY	0	-0.004	0.015	3.064	-0.396	1.037	0.429	-0.679	-1.183	-0.006
32	A	37	SER	0	-0.045	-0.034	5.799	-0.200	-0.200	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.031	0.011	2.942	-1.689	0.571	0.299	-0.543	-2.016	0.002
34	A	39	CYS	0	-0.052	-0.005	5.161	-0.050	0.061	-0.001	-0.007	-0.104	0.000
35	A	40	ALA	0	0.040	0.033	6.125	-0.130	-0.130	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.010	-0.008	7.662	-0.474	-0.474	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.007	-0.001	9.898	0.430	0.430	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.701	-0.809	10.068	0.527	0.527	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.046	-0.033	12.050	0.023	0.023	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.939	14.372	-0.459	-0.459	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.003	-0.013	11.762	0.032	0.032	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.019	-0.006	14.800	0.018	0.018	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.015	9.511	0.169	0.169	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.962	0.979	8.190	-3.231	-3.231	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.009	0.007	5.984	0.803	0.803	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.015	-0.014	3.042	-1.517	0.529	0.739	-0.823	-1.962	0.005
47	A	52	VAL	0	0.007	-0.003	2.569	-5.700	-3.729	0.965	-1.092	-1.843	-0.016
48	A	53	LYS	1	0.824	0.869	1.970	-27.958	-26.159	11.842	-5.470	-8.170	0.068
49	A	54	LYS	1	0.859	0.943	4.154	-0.085	0.133	0.005	-0.038	-0.186	0.000
50	A	55	LEU	0	-0.009	-0.012	6.889	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.022	0.013	9.412	-0.268	-0.268	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.894	0.943	11.695	0.084	0.084	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.076	0.046	12.323	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.049	-0.003	13.897	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.060	-0.020	16.322	0.005	0.005	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.043	0.012	18.306	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.090	0.048	18.968	0.016	0.016	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.032	0.013	16.412	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.068	-0.039	14.614	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.061	0.050	14.255	0.051	0.051	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.883	0.957	14.684	0.301	0.301	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.815	0.905	11.742	0.538	0.538	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.012	-0.014	10.276	0.070	0.070	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.039	0.033	9.844	0.009	0.009	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.752	0.845	10.909	0.430	0.430	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.754	-0.852	4.085	2.768	3.176	0.002	-0.038	-0.373	0.000
67	A	72	LEU	0	-0.030	-0.001	6.461	-0.290	-0.290	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.855	0.910	7.801	0.094	0.094	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.029	-0.024	7.711	0.005	0.005	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.015	-0.008	2.540	-1.724	-0.639	1.064	-0.381	-1.768	-0.003
71	A	76	LYS	1	0.786	0.874	5.871	0.162	0.162	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.068	-0.033	8.788	0.058	0.058	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.048	0.010	7.987	0.085	0.085	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.952	0.961	9.366	0.015	0.015	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.046	11.249	0.071	0.071	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.832	-0.913	10.860	0.617	0.617	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.013	0.000	10.141	0.178	0.178	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.040	-0.018	8.243	-0.216	-0.216	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.046	-0.007	2.851	-2.416	-0.023	0.666	-0.656	-2.403	0.002
80	A	85	GLY	0	0.088	0.039	5.520	-0.343	-0.343	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.052	-0.012	2.880	-1.313	-0.166	0.165	-0.409	-0.903	0.003
82	A	87	LEU	0	-0.034	-0.006	4.929	-0.168	-0.066	-0.001	-0.005	-0.095	0.000
83	A	88	ASP	-1	-0.839	-0.939	5.427	0.345	0.345	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.022	0.007	5.211	0.337	0.412	-0.001	-0.004	-0.070	0.000
85	A	90	PHE	0	0.012	0.011	7.316	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.028	-0.040	10.044	0.025	0.025	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	-0.010	12.864	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.058	0.011	16.042	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.932	0.945	17.886	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.003	0.010	20.626	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.023	19.758	0.007	0.007	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.931	-0.966	21.047	0.041	0.041	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.900	-0.947	21.534	0.089	0.089	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.064	-0.013	13.262	0.016	0.016	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.054	-0.034	16.800	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.919	-0.962	12.499	0.142	0.142	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.024	0.007	7.886	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	103	TYR	0	-0.002	-0.006	7.049	0.111	0.111	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.020	0.011	2.670	-2.190	-0.073	1.105	-1.062	-2.160	0.009
100	A	105	VAL	0	0.009	0.020	2.901	-5.290	-2.677	0.977	-1.378	-2.212	-0.004
101	A	106	THR	0	-0.015	-0.022	2.114	-3.538	-0.450	5.514	-2.154	-6.448	0.005
102	A	107	HIS	0	0.104	0.045	4.140	-0.732	-0.184	0.003	-0.096	-0.454	0.000
103	A	108	LEU	0	-0.073	-0.031	2.428	-8.128	-3.409	2.594	-2.448	-4.865	-0.008
104	A	109	MET	0	0.001	-0.015	1.838	-8.695	-16.932	18.034	-4.193	-5.603	0.021
105	A	110	GLY	0	0.028	0.012	2.241	-10.316	-10.466	3.783	-0.717	-2.917	0.014
106	A	111	ALA	0	-0.013	-0.007	2.684	-6.197	-4.862	1.824	-0.968	-2.191	-0.009
107	A	112	ASP	-1	-0.822	-0.896	2.517	-4.420	-2.834	0.889	-0.397	-2.078	-0.011
108	A	113	LEU	0	0.071	0.034	3.840	0.348	0.515	0.018	-0.009	-0.176	0.000
109	A	114	ASN	0	0.022	-0.015	6.828	0.533	0.533	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.141	-0.064	5.070	0.836	0.836	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.017	0.005	7.111	0.224	0.224	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.010	0.000	9.657	0.101	0.101	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.929	0.969	10.421	1.216	1.216	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.111	-0.058	13.309	0.067	0.067	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.016	0.019	16.149	0.073	0.073	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.952	0.982	17.290	0.085	0.085	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.009	0.012	14.113	0.039	0.039	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.009	-0.016	18.675	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.758	-0.892	20.071	0.028	0.028	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.826	-0.893	21.271	0.206	0.206	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.025	-0.002	15.856	0.082	0.082	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.003	-0.003	16.286	0.010	0.010	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.014	-0.002	17.465	0.011	0.011	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.063	0.047	14.698	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.011	0.003	11.029	0.009	0.009	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.028	13.912	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.007	-0.014	16.215	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.004	-0.009	12.919	0.121	0.121	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.047	-0.017	11.689	-0.086	-0.086	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.025	-0.021	13.982	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.833	0.920	15.443	-0.402	-0.402	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.010	-0.006	13.596	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.023	-0.021	14.429	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.857	0.933	15.922	0.002	0.002	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.044	0.037	12.375	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.021	0.008	10.907	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.117	-0.084	14.623	0.050	0.050	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.006	17.871	0.039	0.039	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.009	-0.008	15.255	0.032	0.032	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.943	-0.967	17.316	-0.267	-0.267	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.041	-0.008	11.878	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.019	-0.022	15.191	0.015	0.015	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.018	-0.007	9.097	0.228	0.228	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.861	0.912	12.421	0.649	0.649	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.903	-0.966	9.316	-2.002	-2.002	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.037	0.036	10.676	-0.305	-0.305	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.942	0.958	9.220	2.502	2.502	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.061	0.033	8.991	-0.259	-0.259	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.013	-0.008	5.705	0.267	0.267	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.105	-0.037	4.439	-2.233	-2.112	-0.001	-0.013	-0.108	0.000
151	A	156	LEU	0	-0.016	-0.005	5.763	0.392	0.392	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.009	0.001	2.954	-2.765	-0.866	0.429	-0.601	-1.727	0.003
153	A	158	VAL	0	-0.026	-0.037	3.698	0.141	0.427	0.004	0.018	-0.309	0.000
154	A	159	ASN	0	-0.002	-0.006	5.601	0.933	0.933	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.941	-0.988	7.801	3.141	3.141	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.906	-0.935	10.587	1.233	1.233	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.110	-0.067	11.016	-0.331	-0.331	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.830	-0.888	10.388	1.618	1.618	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.022	-0.012	8.148	0.611	0.611	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.864	0.929	5.097	-2.085	-2.085	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.028	-0.005	6.793	-0.214	-0.214	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.020	-0.010	2.426	-4.118	-0.589	1.376	-0.944	-3.962	0.004
163	A	168	ASP	-1	-0.929	-0.967	3.517	-7.841	-6.365	0.049	-0.588	-0.937	-0.004
164	A	169	PHE	0	-0.012	0.007	6.108	0.464	0.464	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.019	0.010	8.476	0.061	0.061	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.050	-0.018	5.806	0.338	0.338	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.033	-0.026	10.453	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.812	0.840	6.492	-0.193	-0.193	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.125	0.091	9.875	0.056	0.056	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.094	-0.047	10.909	0.119	0.119	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.876	-0.934	12.690	-0.814	-0.814	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.938	-0.951	10.214	-1.689	-1.689	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.902	-0.947	13.629	-0.623	-0.623	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.030	0.022	15.753	-0.103	-0.103	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.009	-0.005	17.768	0.075	0.075	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.030	0.022	20.520	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.000	0.004	20.552	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.013	0.004	16.557	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.079	0.013	13.419	0.016	0.016	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.069	-0.054	11.862	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.838	0.889	14.002	0.674	0.674	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.053	0.005	16.063	0.050	0.050	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.050	-0.070	13.826	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.913	0.988	14.106	1.021	1.021	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.022	18.473	0.056	0.056	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.034	0.005	21.604	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.746	-0.871	23.568	-0.413	-0.413	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.004	0.001	17.576	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.014	20.875	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.003	-0.020	21.840	0.005	0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.071	-0.027	22.715	0.016	0.016	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.017	0.006	25.218	0.030	0.030	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.028	-0.028	26.589	0.032	0.032	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.008	0.021	25.561	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.048	0.028	18.950	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.071	0.030	21.607	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.110	0.063	19.280	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.005	-0.031	19.904	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.036	-0.021	17.789	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.837	16.054	-0.816	-0.816	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.015	0.004	17.976	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.007	0.000	20.066	0.052	0.052	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.007	-0.018	15.415	0.013	0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.007	0.015	15.952	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.038	0.002	17.387	0.042	0.042	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.088	-0.033	17.573	0.028	0.028	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.002	12.494	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.019	15.789	0.050	0.050	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	-0.001	18.113	0.042	0.042	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.826	-0.888	14.280	-0.703	-0.703	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.001	-0.002	13.078	0.028	0.028	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.002	0.006	17.054	0.056	0.056	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.068	-0.024	20.434	0.015	0.015	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.023	-0.009	18.279	0.018	0.018	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.860	0.922	18.747	0.255	0.255	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.022	0.026	16.563	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.019	0.018	18.695	0.044	0.044	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.018	-0.017	20.519	0.043	0.043	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.007	0.014	20.228	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.023	0.003	21.236	0.030	0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.056	-0.057	22.606	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.861	-0.921	23.975	-0.417	-0.417	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.062	0.025	21.208	0.026	0.026	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.010	-0.005	24.929	0.016	0.016	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.848	-0.928	26.975	-0.359	-0.359	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.030	0.004	20.419	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.007	0.009	25.654	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.949	0.971	27.904	0.299	0.299	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.037	-0.009	24.790	0.024	0.024	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.008	0.003	23.554	0.020	0.020	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.022	27.475	0.022	0.022	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.934	0.989	30.834	0.236	0.236	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.010	0.006	26.482	0.017	0.017	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.003	-0.010	27.430	0.021	0.021	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.007	0.008	30.793	0.012	0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.015	-0.010	32.872	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.015	0.002	32.856	0.008	0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.035	0.031	35.264	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.002	-0.021	37.805	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.922	-0.975	37.608	-0.144	-0.144	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.026	0.005	30.788	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.005	-0.001	34.362	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.911	0.962	36.171	0.135	0.135	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.779	0.858	32.709	0.200	0.200	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.032	0.018	31.001	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.007	0.002	30.912	0.009	0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.012	0.020	30.417	0.015	0.015	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.908	-0.982	32.498	-0.176	-0.176	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	0.002	32.612	0.008	0.008	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.027	0.016	30.373	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.905	0.964	32.406	0.199	0.199	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.025	-0.021	35.331	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.061	0.037	31.728	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.021	0.013	31.451	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.043	-0.025	35.159	0.011	0.011	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.107	-0.050	37.452	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.049	-0.015	33.680	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.011	-0.011	38.365	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.001	-0.004	38.643	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.023	-0.007	34.021	0.006	0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.005	0.009	37.347	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.957	0.980	31.938	0.156	0.156	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.032	-0.005	32.351	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.001	-0.009	33.642	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.082	0.024	26.861	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.036	0.036	30.208	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.021	-0.021	32.566	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.068	-0.022	27.544	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.046	-0.034	24.213	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.008	-0.002	28.121	0.018	0.018	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.027	-0.013	29.094	0.001	0.001	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.013	0.025	25.767	0.014	0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.024	-0.005	26.510	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.010	28.030	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.027	0.011	27.668	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.055	0.032	24.180	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.018	25.660	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.767	-0.847	27.963	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.005	0.004	22.386	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.026	-0.007	21.673	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-1.012	-1.004	25.085	-0.151	-0.151	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.829	0.905	27.241	0.091	0.091	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.005	0.023	20.750	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.009	21.915	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.026	0.006	25.629	0.019	0.019	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.018	-0.003	27.669	-0.023	-0.023	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.864	-0.929	28.523	-0.235	-0.235	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.085	0.032	25.674	0.009	0.009	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.872	-0.919	27.525	-0.221	-0.221	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.838	0.916	29.812	0.184	0.184	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.705	0.852	23.522	0.376	0.376	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.014	0.016	24.532	0.009	0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.021	0.004	24.198	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.082	0.038	20.204	0.017	0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.007	-0.007	22.180	0.031	0.031	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.008	-0.007	24.303	0.015	0.015	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.011	22.628	0.017	0.017	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.007	-0.003	19.982	0.012	0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.009	0.029	23.732	0.027	0.027	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.103	-0.063	25.818	0.011	0.011	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.009	26.710	0.016	0.016	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.101	-0.079	21.148	0.013	0.013	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.021	0.014	19.838	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.028	0.013	24.115	0.025	0.025	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.022	-0.021	24.428	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.062	-0.069	20.580	0.047	0.047	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.120	-0.071	23.091	0.002	0.002	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.822	-0.913	24.005	0.190	0.190	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.027	24.288	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.983	-0.978	26.013	0.081	0.081	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.907	-0.956	20.609	0.331	0.331	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.797	-0.875	20.091	0.092	0.092	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.003	0.005	17.953	-0.052	-0.052	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.032	19.117	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.005	-0.010	15.681	0.028	0.028	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.913	-0.945	16.805	-0.035	-0.035	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.011	0.003	17.401	-0.046	-0.046	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.013	0.004	12.547	0.003	0.003	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.836	-0.859	16.927	-0.165	-0.165	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.041	0.006	16.712	-0.037	-0.037	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.044	-0.058	18.103	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.052	-0.031	13.908	0.019	0.019	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.712	-0.828	15.578	-0.399	-0.399	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.012	0.004	19.478	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.882	0.942	20.303	0.143	0.143	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.955	-0.972	22.636	-0.164	-0.164	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.006	0.007	20.517	0.014	0.014	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.038	0.011	23.491	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.019	20.451	0.003	0.003	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.910	-0.951	20.551	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.858	-0.927	21.799	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.027	-0.009	17.175	0.006	0.006	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.885	0.959	16.963	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.012	0.002	17.330	0.031	0.031	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.061	0.026	16.821	0.009	0.009	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.068	-0.049	12.097	0.014	0.014	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	-0.002	13.688	0.039	0.039	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.843	-0.913	15.478	0.062	0.062	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.928	12.221	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.030	-0.024	10.442	0.029	0.029	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.014	12.136	0.021	0.021	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.067	-0.048	15.204	0.003	0.003	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.054	-0.018	8.661	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.018	-0.021	12.611	0.014	0.014	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.083	-0.039	11.325	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.940	10.212	0.410	0.410	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:999:TZY)