FMO DATABASE

FMODB ID: X1ZZP

Calculation Name: 1ZZL-A-Xray12

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: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5757583.032844
FMO2-HF: Nuclear repulsion	5617546.306758
FMO2-HF: Total energy	-140036.726087
FMO2-MP2: Total energy	-140445.939181

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.
-107.939	-71.886	58.112	-27.648	-66.518	-0.058

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.
-107.939	-71.886	58.112	-27.648	-66.518	0.058

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 : 0.057 / q_NPA : 0.059

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	0.833	0.901	14.952	-0.253	-0.253	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.087	0.062	18.243	-0.022	-0.022	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.019	0.009	13.304	0.030	0.030	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.021	-0.033	14.234	-0.030	-0.030	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.911	0.954	16.067	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.040	0.017	14.472	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.915	-0.958	16.159	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.021	0.008	11.759	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.021	-0.029	12.869	0.001	0.001	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.945	0.975	14.967	0.209	0.209	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.010	0.015	13.612	0.019	0.019	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.017	0.007	15.678	0.012	0.012	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.007	-0.006	6.799	0.074	0.074	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.885	-0.960	13.330	0.139	0.139	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	0.000	9.945	0.011	0.011	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.029	-0.011	11.387	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.855	-0.950	13.706	0.297	0.297	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.802	0.921	11.518	-0.578	-0.578	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.037	-0.027	9.147	0.069	0.069	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.014	12.169	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.019	-0.025	12.958	0.040	0.040	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.003	0.015	9.632	0.115	0.115	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.021	0.012	9.825	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.019	-0.013	8.841	0.105	0.105	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.021	0.000	3.739	-0.142	0.220	0.007	-0.039	-0.330	0.000
26	A	31	GLY	0	0.040	0.005	4.452	-0.823	-0.717	-0.001	-0.018	-0.087	0.000
27	A	32	SER	0	-0.050	-0.016	5.097	-0.080	0.000	-0.001	-0.001	-0.078	0.000
28	A	33	GLY	0	-0.014	-0.011	8.509	0.086	0.086	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.004	0.006	6.103	0.062	0.062	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.020	0.020	2.426	-8.792	-4.116	7.603	-2.789	-9.490	-0.019
31	A	36	GLY	0	0.002	0.016	3.017	-0.377	1.065	0.445	-0.693	-1.194	-0.006
32	A	37	SER	0	-0.040	-0.029	5.756	-0.234	-0.234	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.023	0.006	2.980	-1.639	0.599	0.281	-0.529	-1.991	0.002
34	A	39	CYS	0	-0.051	-0.004	5.180	-0.074	0.038	-0.001	-0.007	-0.104	0.000
35	A	40	ALA	0	0.040	0.033	6.134	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.008	-0.009	7.663	-0.485	-0.485	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.008	0.000	9.914	0.428	0.428	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.701	-0.813	10.094	0.508	0.508	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.050	-0.035	12.065	0.026	0.026	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.902	0.943	14.376	-0.448	-0.448	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.007	-0.015	11.774	0.035	0.035	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.011	-0.004	14.800	0.015	0.015	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.001	0.016	9.525	0.171	0.171	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.963	0.978	8.208	-3.187	-3.187	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	0.004	6.008	0.815	0.815	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.012	-0.012	3.057	-1.398	0.608	0.718	-0.796	-1.927	0.005
47	A	52	VAL	0	0.006	-0.004	2.583	-5.667	-3.690	0.900	-1.066	-1.810	-0.016
48	A	53	LYS	1	0.832	0.887	1.985	-28.023	-25.964	11.191	-5.211	-8.038	0.067
49	A	54	LYS	1	0.849	0.946	4.164	-0.100	0.117	0.005	-0.039	-0.184	0.000
50	A	55	LEU	0	-0.013	-0.012	6.902	0.021	0.021	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.017	0.010	9.412	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.898	0.943	11.695	0.077	0.077	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.072	0.046	12.329	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.055	0.001	13.897	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.050	-0.015	16.357	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.043	0.011	18.334	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.090	0.047	18.968	0.017	0.017	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.027	0.012	16.548	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.073	-0.042	14.599	-0.039	-0.039	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.063	0.049	14.259	0.053	0.053	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.888	0.959	14.689	0.281	0.281	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.819	0.907	11.745	0.496	0.496	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.021	-0.017	10.279	0.074	0.074	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.038	0.032	9.851	0.010	0.010	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.761	0.856	10.921	0.394	0.394	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.762	-0.868	4.091	2.862	3.262	0.002	-0.038	-0.364	0.000
67	A	72	LEU	0	-0.032	-0.004	6.475	-0.295	-0.295	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.864	0.919	7.814	0.080	0.080	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.028	-0.024	7.733	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.020	-0.011	2.530	-1.674	-0.587	0.994	-0.361	-1.720	-0.003
71	A	76	LYS	1	0.793	0.887	5.891	0.150	0.150	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.054	-0.027	8.808	0.087	0.087	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.073	-0.003	8.013	0.103	0.103	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.959	0.966	9.384	0.005	0.005	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.091	0.044	11.262	0.073	0.073	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.832	-0.914	10.887	0.615	0.615	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.012	-0.002	10.163	0.175	0.175	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.037	-0.018	8.246	-0.209	-0.209	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.041	-0.002	2.841	-2.362	0.003	0.632	-0.639	-2.358	0.002
80	A	85	GLY	0	0.085	0.034	5.529	-0.315	-0.315	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.054	-0.010	2.897	-1.289	-0.167	0.156	-0.396	-0.882	0.003
82	A	87	LEU	0	-0.033	-0.004	4.917	-0.174	-0.072	-0.001	-0.006	-0.096	0.000
83	A	88	ASP	-1	-0.839	-0.940	5.437	0.337	0.337	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.014	0.003	5.211	0.327	0.402	-0.001	-0.004	-0.070	0.000
85	A	90	PHE	0	0.003	0.013	7.316	-0.128	-0.128	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.018	-0.038	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	-0.056	0.012	16.042	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.932	0.944	17.886	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.006	0.007	20.626	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.023	19.784	0.008	0.008	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.919	-0.962	21.047	0.044	0.044	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.903	-0.948	21.539	0.089	0.089	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.066	-0.015	13.269	0.015	0.015	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.065	-0.042	16.789	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.923	-0.964	12.511	0.148	0.148	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.029	0.007	7.894	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.000	-0.005	7.044	0.116	0.116	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.019	0.012	2.696	-2.161	-0.056	1.051	-1.038	-2.118	0.009
100	A	105	VAL	0	0.003	0.014	2.919	-5.126	-2.532	0.949	-1.361	-2.182	-0.003
101	A	106	THR	0	-0.009	-0.021	2.146	-3.666	-0.446	5.208	-2.087	-6.342	0.005
102	A	107	HIS	0	0.102	0.042	4.140	-0.733	-0.188	0.003	-0.094	-0.454	0.000
103	A	108	LEU	0	-0.072	-0.032	2.433	-8.351	-3.590	2.575	-2.465	-4.871	-0.007
104	A	109	MET	0	0.001	-0.013	1.852	-8.631	-16.405	17.285	-3.945	-5.566	0.021
105	A	110	GLY	0	0.031	0.012	2.257	-10.127	-10.212	3.591	-0.631	-2.875	0.014
106	A	111	ALA	0	-0.013	-0.005	2.682	-6.217	-4.897	1.806	-0.949	-2.178	-0.009
107	A	112	ASP	-1	-0.818	-0.904	2.517	-4.608	-3.012	0.888	-0.405	-2.078	-0.011
108	A	113	LEU	0	0.062	0.031	3.841	0.338	0.503	0.018	-0.009	-0.174	0.000
109	A	114	ASN	0	0.019	-0.013	6.783	0.543	0.543	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.142	-0.060	5.074	0.837	0.837	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.018	0.005	7.109	0.215	0.215	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.005	0.000	9.658	0.090	0.090	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.944	0.980	10.413	1.221	1.221	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.118	-0.064	13.310	0.068	0.068	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.006	0.016	16.169	0.075	0.075	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.961	0.988	17.291	0.086	0.086	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	0.008	14.136	0.039	0.039	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.010	-0.014	18.675	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.754	-0.894	20.071	0.030	0.030	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.818	-0.892	21.271	0.203	0.203	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.035	-0.007	15.843	0.080	0.080	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.004	-0.002	16.286	0.010	0.010	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.021	-0.004	17.465	0.010	0.010	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.064	0.045	14.692	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.015	0.005	11.060	0.011	0.011	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.027	13.912	-0.075	-0.075	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.009	-0.011	16.215	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.002	-0.007	12.919	0.123	0.123	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.045	-0.015	11.707	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.025	-0.024	13.982	-0.106	-0.106	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.839	0.926	15.516	-0.402	-0.402	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	-0.005	13.615	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.025	-0.023	14.446	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.864	0.940	15.940	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.040	0.035	12.395	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.015	0.005	10.941	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.112	-0.083	14.640	0.047	0.047	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.004	17.890	0.035	0.035	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.015	-0.009	15.301	0.031	0.031	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.938	-0.966	17.334	-0.253	-0.253	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.041	-0.008	11.909	-0.040	-0.040	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.020	-0.022	15.158	0.015	0.015	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.030	-0.017	9.097	0.225	0.225	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.856	0.909	12.488	0.626	0.626	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.908	-0.966	9.345	-1.938	-1.938	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.035	0.031	10.704	-0.296	-0.296	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.947	0.961	9.252	2.450	2.450	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.057	0.030	8.992	-0.251	-0.251	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.011	-0.007	5.692	0.272	0.272	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.104	-0.032	4.439	-2.200	-2.077	-0.001	-0.013	-0.109	0.000
151	A	156	LEU	0	-0.013	-0.006	5.757	0.397	0.397	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.009	0.003	2.940	-2.773	-0.884	0.424	-0.591	-1.722	0.003
153	A	158	VAL	0	-0.024	-0.036	3.698	0.154	0.439	0.004	0.018	-0.306	0.000
154	A	159	ASN	0	0.001	-0.001	5.601	0.908	0.908	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.942	-0.988	7.801	3.105	3.105	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.910	-0.937	10.586	1.218	1.218	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.108	-0.067	11.046	-0.333	-0.333	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.836	-0.892	10.415	1.589	1.589	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.032	-0.018	8.141	0.623	0.623	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.874	0.931	5.136	-2.085	-2.085	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.035	-0.008	6.792	-0.212	-0.212	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.016	-0.009	2.436	-4.112	-0.594	1.335	-0.928	-3.925	0.004
163	A	168	ASP	-1	-0.926	-0.965	3.596	-7.186	-5.821	0.047	-0.518	-0.895	-0.003
164	A	169	PHE	0	-0.012	0.009	6.128	0.435	0.435	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.024	0.010	8.496	0.060	0.060	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.049	-0.018	5.844	0.320	0.320	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.029	-0.023	10.471	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.817	0.851	6.481	-0.347	-0.347	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.122	0.088	9.919	0.042	0.042	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.095	-0.046	10.945	0.108	0.108	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.879	-0.940	12.717	-0.783	-0.783	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.937	-0.946	10.216	-1.646	-1.646	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.910	-0.957	13.629	-0.620	-0.620	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.036	0.026	15.742	-0.101	-0.101	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.006	-0.005	17.767	0.075	0.075	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.032	0.021	20.499	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.003	0.003	20.555	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.011	0.007	16.537	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.070	0.008	13.444	0.014	0.014	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.066	-0.052	11.847	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.840	0.893	13.991	0.664	0.664	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.054	0.001	16.066	0.041	0.041	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.044	-0.063	13.835	0.010	0.010	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.911	0.988	14.155	0.988	0.988	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.036	0.025	18.495	0.053	0.053	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.036	0.003	21.634	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.750	-0.875	23.625	-0.399	-0.399	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	0.003	17.635	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.013	20.921	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.013	-0.024	21.868	0.004	0.004	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.064	-0.025	22.760	0.017	0.017	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.013	0.007	25.262	0.029	0.029	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.028	-0.030	26.650	0.031	0.031	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.016	0.026	25.614	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.044	0.026	19.016	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.067	0.031	21.637	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.108	0.057	19.287	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.008	-0.031	19.924	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.030	-0.020	17.860	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.835	16.107	-0.781	-0.781	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.012	0.006	17.977	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.005	0.001	20.060	0.053	0.053	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.000	-0.021	15.430	0.013	0.013	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.006	0.013	15.962	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.042	0.003	17.389	0.042	0.042	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.093	-0.037	17.571	0.026	0.026	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.004	12.519	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.014	0.021	15.790	0.048	0.048	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	0.000	18.114	0.041	0.041	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.829	-0.893	14.282	-0.697	-0.697	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.005	-0.001	13.091	0.026	0.026	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.004	0.007	17.055	0.055	0.055	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.064	-0.026	20.610	0.014	0.014	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.010	-0.004	18.281	0.019	0.019	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.854	0.920	18.749	0.254	0.254	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.027	0.027	16.565	0.005	0.005	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.015	0.014	18.697	0.042	0.042	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.020	-0.015	20.529	0.043	0.043	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.013	20.239	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.024	0.004	21.238	0.029	0.029	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.059	-0.055	22.608	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.854	-0.920	23.975	-0.410	-0.410	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.024	21.284	0.023	0.023	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.016	-0.007	24.931	0.016	0.016	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.845	-0.927	26.976	-0.353	-0.353	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.028	0.004	20.447	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.004	0.007	25.655	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.947	0.972	27.911	0.293	0.293	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.037	-0.010	24.809	0.023	0.023	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.002	23.563	0.020	0.020	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.024	-0.022	27.476	0.021	0.021	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.937	0.991	30.898	0.232	0.232	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.008	0.008	26.496	0.016	0.016	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.003	-0.014	27.424	0.022	0.022	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.003	0.014	30.794	0.012	0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.017	-0.011	32.874	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.014	0.001	32.896	0.008	0.008	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.037	0.031	35.293	0.009	0.009	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.004	-0.021	37.843	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.919	-0.975	37.657	-0.139	-0.139	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.026	0.007	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.002	-0.002	34.408	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.914	0.965	36.218	0.130	0.130	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.813	0.897	32.786	0.193	0.193	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.031	0.019	31.052	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.014	-0.010	30.888	0.009	0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.028	0.028	30.474	0.014	0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.911	-0.984	32.546	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.002	0.001	32.659	0.007	0.007	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.029	0.019	30.408	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.908	0.965	32.441	0.192	0.192	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.022	35.368	0.001	0.001	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.059	0.036	31.748	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.025	0.016	31.459	0.004	0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.045	-0.027	35.184	0.010	0.010	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.104	-0.048	37.445	0.009	0.009	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.050	-0.015	33.720	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	-0.010	38.379	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.006	-0.005	38.644	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.019	-0.007	34.036	0.006	0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.009	0.007	37.349	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.963	0.985	31.978	0.151	0.151	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.037	-0.009	32.364	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.006	-0.008	33.642	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.078	0.023	26.867	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.037	30.209	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.027	-0.024	32.566	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.068	-0.022	27.538	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.046	-0.033	24.214	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.004	0.001	28.123	0.018	0.018	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.030	-0.015	29.095	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.012	0.028	25.783	0.014	0.014	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.030	-0.002	26.513	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.033	0.007	28.031	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.026	0.012	27.687	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.054	0.031	24.160	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.034	-0.022	25.661	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.778	-0.865	27.964	-0.099	-0.099	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.007	0.004	22.403	-0.016	-0.016	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.025	-0.007	21.686	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-1.005	-1.000	25.086	-0.147	-0.147	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.842	0.918	27.238	0.087	0.087	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.022	20.772	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.010	21.925	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.022	0.008	25.631	0.018	0.018	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.020	-0.004	27.671	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.884	-0.951	28.560	-0.227	-0.227	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.082	0.031	25.731	0.009	0.009	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.881	-0.931	27.572	-0.213	-0.213	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.837	0.914	29.833	0.178	0.178	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.707	0.862	23.635	0.362	0.362	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.014	0.016	24.538	0.011	0.011	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.028	-0.004	24.219	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.034	20.239	0.017	0.017	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.013	-0.002	22.197	0.030	0.030	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.002	-0.003	24.320	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.012	22.633	0.016	0.016	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	-0.003	20.006	0.011	0.011	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.010	0.030	23.732	0.026	0.026	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.104	-0.063	25.829	0.010	0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.030	-0.010	26.710	0.015	0.015	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.097	-0.074	21.154	0.012	0.012	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.017	0.011	19.837	0.005	0.005	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.031	0.009	24.115	0.025	0.025	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.020	-0.018	24.428	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.063	-0.063	20.582	0.045	0.045	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.117	-0.073	23.091	0.002	0.002	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.809	-0.908	24.031	0.191	0.191	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.086	-0.033	24.310	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.987	-0.979	26.037	0.083	0.083	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.907	-0.955	20.633	0.331	0.331	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.805	-0.878	20.121	0.098	0.098	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.007	0.002	17.979	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.031	-0.031	19.133	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.015	-0.013	15.761	0.026	0.026	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.904	-0.938	16.834	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.003	-0.001	17.421	-0.045	-0.045	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.019	0.004	12.569	0.000	0.000	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.837	-0.861	16.947	-0.154	-0.154	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.034	0.004	16.753	-0.034	-0.034	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.043	-0.060	18.120	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.056	-0.033	13.926	0.018	0.018	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.722	-0.838	15.593	-0.371	-0.371	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.014	-0.001	19.491	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.888	0.947	20.346	0.132	0.132	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.953	-0.972	22.646	-0.152	-0.152	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.001	0.007	20.539	0.014	0.014	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.041	0.012	23.498	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.019	20.461	0.003	0.003	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.911	-0.954	20.555	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.856	-0.926	21.805	-0.052	-0.052	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.029	-0.010	17.184	0.006	0.006	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.894	0.966	16.971	-0.026	-0.026	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.016	0.001	17.330	0.030	0.030	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.059	0.027	16.836	0.008	0.008	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.071	-0.049	12.123	0.014	0.014	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.001	13.688	0.039	0.039	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.847	-0.917	15.478	0.065	0.065	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.903	-0.934	12.243	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.032	-0.022	10.447	0.028	0.028	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.036	-0.016	12.136	0.019	0.019	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.068	-0.048	15.271	0.002	0.002	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.055	-0.016	8.660	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.016	-0.022	12.611	0.013	0.013	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.038	11.328	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.941	10.212	0.405	0.405	0.000	0.000	0.000	0.000

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