FMO DATABASE

FMODB ID: PJY9X

Calculation Name: 3ZSG-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: tak-715

ligand 3-letter code: T75

PDB ID: 3ZSG

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName	T75
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5665945.845687
FMO2-HF: Nuclear repulsion	5525433.428955
FMO2-HF: Total energy	-140512.416732
FMO2-MP2: Total energy	-140922.088889

3D Structure

Snapshot

Ligand structure

T75

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.
-124.657	-82.828	82.767	-34.504	-90.100	-0.001

Interactive mode: IFIE and PIEDA for fragment #347(A:400:T75)

Summations of interaction energy for fragment #347(A:400:T75)

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.
-124.657	-82.828	82.767	-34.504	-90.1	0.00099999999999999

Interaction energy analysis for fragmet #347(A:400:T75)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.012

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	0.865	0.900	15.222	-0.084	-0.084	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.093	0.070	18.289	0.026	0.026	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.021	0.017	13.364	-0.033	-0.033	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.049	-0.031	13.300	0.005	0.005	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.960	0.975	15.731	-0.374	-0.374	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.036	0.010	14.851	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.993	-0.986	15.463	0.789	0.789	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.052	0.015	11.274	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.013	-0.008	9.453	-0.344	-0.344	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.924	0.959	13.167	-0.817	-0.817	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.000	0.028	13.702	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.056	0.010	15.537	0.012	0.012	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.034	-0.009	6.708	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.914	-0.970	13.011	0.367	0.367	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.007	0.000	9.528	0.035	0.035	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.024	-0.004	10.959	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.879	-0.954	13.105	0.076	0.076	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.775	0.888	11.908	0.351	0.351	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.035	-0.040	8.906	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.012	-0.001	11.487	0.105	0.105	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.015	12.047	0.036	0.036	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.003	0.007	8.537	0.033	0.033	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.028	0.007	7.876	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.060	-0.031	7.336	0.473	0.473	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.021	0.001	2.375	-1.738	-2.895	8.592	-1.887	-5.549	0.013
26	A	31	GLY	0	0.049	0.017	5.555	-0.823	-0.557	-0.001	-0.010	-0.255	0.000
27	A	32	SER	0	-0.020	-0.032	5.464	0.271	0.271	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.012	0.003	6.151	-0.553	-0.553	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.025	-0.019	6.893	0.177	0.177	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.036	0.029	2.809	-2.660	-0.306	1.245	-0.650	-2.949	-0.006
31	A	36	GLY	0	0.039	0.021	5.916	0.237	0.237	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.077	-0.040	5.472	-0.645	-0.645	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.059	0.030	2.379	-4.756	-0.743	3.004	-1.307	-5.710	0.007
34	A	39	CYS	0	-0.034	0.014	4.762	-0.714	-0.465	-0.001	-0.015	-0.234	0.000
35	A	40	ALA	0	0.046	0.037	4.130	-0.347	-0.097	0.000	-0.022	-0.228	0.000
36	A	41	ALA	0	0.001	0.000	5.983	-0.212	-0.212	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.029	-0.012	8.918	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.708	-0.831	9.945	-0.338	-0.338	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.033	-0.037	11.793	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.881	0.952	14.491	0.124	0.124	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.017	-0.017	12.119	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.015	14.724	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.034	0.027	9.279	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.953	0.977	4.982	1.385	1.385	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.026	0.010	5.406	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.012	-0.001	2.445	-1.614	0.137	4.428	-1.855	-4.325	0.011
47	A	52	VAL	0	0.009	-0.004	2.430	-6.471	-4.810	1.892	-1.301	-2.252	-0.020
48	A	53	LYS	1	0.890	0.946	2.142	-36.571	-31.373	11.790	-5.359	-11.629	0.074
49	A	54	LYS	1	0.887	0.964	4.161	-3.106	-2.816	0.007	-0.062	-0.235	0.001
50	A	55	LEU	0	0.008	-0.006	5.593	0.630	0.630	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.010	-0.008	7.925	-0.719	-0.719	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.851	0.917	9.894	-1.213	-1.213	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.078	0.049	11.202	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.000	12.263	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.010	0.019	15.189	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.001	-0.026	16.407	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.104	0.047	17.264	0.063	0.063	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.008	0.009	14.432	0.031	0.031	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.045	-0.018	11.414	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.062	0.041	12.816	0.130	0.130	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.813	0.896	13.907	-0.407	-0.407	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.878	0.929	10.330	-1.027	-1.027	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.036	0.025	9.235	0.224	0.224	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.023	0.025	9.134	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.774	0.849	10.663	-0.776	-0.776	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.919	-0.961	4.531	5.023	5.191	-0.001	-0.013	-0.155	0.000
67	A	72	LEU	0	-0.007	-0.007	6.377	-0.293	-0.293	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.889	0.931	7.410	-0.433	-0.433	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.012	0.017	7.731	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.007	-0.019	2.312	-0.465	-1.029	3.028	-0.364	-2.101	-0.005
71	A	76	LYS	1	0.770	0.857	6.174	-0.131	-0.131	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.041	-0.017	8.959	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.076	-0.023	7.786	0.056	0.056	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.931	0.966	8.773	0.154	0.154	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.102	0.050	10.938	0.045	0.045	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.812	-0.898	11.314	-0.424	-0.424	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.006	-0.003	11.919	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.013	-0.002	8.576	0.087	0.087	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.052	-0.011	2.619	-1.238	-0.462	1.338	-0.359	-1.755	0.000
80	A	85	GLY	0	0.091	0.044	5.610	0.156	0.156	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.075	-0.024	3.363	-1.640	-0.978	0.033	-0.153	-0.542	-0.001
82	A	87	LEU	0	-0.002	-0.008	5.246	0.429	0.517	-0.001	-0.003	-0.085	0.000
83	A	88	ASP	-1	-0.830	-0.912	5.936	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.018	0.009	5.569	-0.548	-0.548	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.013	-0.008	7.635	0.148	0.148	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.004	-0.032	10.141	0.198	0.198	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.003	0.000	12.937	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.043	0.004	15.812	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.938	0.958	17.940	-0.284	-0.284	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.005	0.007	20.724	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.077	0.034	19.173	0.044	0.044	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.936	-0.978	20.916	0.320	0.320	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.939	-0.964	21.110	0.352	0.352	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.080	-0.023	12.832	0.069	0.069	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.029	-0.038	16.813	0.005	0.005	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.917	-0.944	12.641	1.255	1.255	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.014	0.001	7.572	-0.210	-0.210	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.016	0.007	6.956	0.726	0.726	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.011	0.008	2.660	-2.269	-0.568	0.774	-0.566	-1.909	0.001
100	A	105	VAL	0	0.018	0.009	2.875	-3.412	-1.101	0.745	-1.027	-2.029	-0.011
101	A	106	THR	0	-0.003	-0.012	2.406	-3.469	-0.131	3.568	-1.411	-5.495	0.001
102	A	107	HIS	0	0.099	0.040	4.092	0.140	0.660	0.003	-0.092	-0.431	0.000
103	A	108	LEU	0	-0.079	-0.037	2.256	-9.607	-5.213	4.692	-2.902	-6.183	-0.012
104	A	109	MET	0	-0.020	-0.014	2.045	-10.286	-11.153	12.579	-4.017	-7.695	0.031
105	A	110	GLY	0	0.013	-0.001	1.810	-13.799	-16.484	12.942	-4.584	-5.673	-0.048
106	A	111	ALA	0	0.044	0.034	4.277	-1.305	-0.686	0.009	0.011	-0.639	0.000
107	A	112	ASP	-1	-0.793	-0.856	6.435	-0.336	-0.336	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.042	0.020	8.445	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.003	-0.013	10.447	0.063	0.063	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.016	0.012	6.533	-0.254	-0.254	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.049	0.025	9.915	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.049	-0.010	12.780	0.069	0.069	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.826	0.893	11.939	1.124	1.124	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.065	-0.039	15.049	0.026	0.026	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.007	0.017	18.171	0.072	0.072	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.908	0.956	20.278	0.243	0.243	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.023	0.022	17.937	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.010	-0.018	22.015	0.026	0.026	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.745	-0.867	24.489	-0.210	-0.210	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.846	-0.916	26.288	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.002	-0.014	17.734	0.026	0.026	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.010	-0.014	21.509	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.018	-0.005	22.723	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.067	0.043	17.937	0.018	0.018	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.007	-0.005	16.114	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.037	18.428	0.019	0.019	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.035	-0.027	20.655	0.014	0.014	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.044	0.016	15.471	0.001	0.001	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.010	16.129	0.013	0.013	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.015	-0.021	17.302	0.026	0.026	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.802	0.897	17.454	0.299	0.299	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.031	0.010	14.840	0.002	0.002	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.061	-0.042	15.242	0.021	0.021	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.875	0.932	16.911	0.151	0.151	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.041	12.394	0.006	0.006	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.016	0.015	11.613	0.024	0.024	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.095	-0.066	14.840	0.018	0.018	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.065	-0.030	17.936	0.014	0.014	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.003	0.006	15.267	0.004	0.004	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.971	-0.996	17.300	0.103	0.103	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.040	-0.004	12.284	0.040	0.040	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.034	-0.030	16.105	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.026	-0.026	9.863	0.041	0.041	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.905	0.937	13.149	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.813	-0.898	11.832	0.147	0.147	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.041	0.032	12.368	0.003	0.003	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.785	0.875	10.959	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.077	0.034	12.940	0.026	0.026	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.021	-0.012	9.229	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.007	0.016	8.099	0.143	0.143	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.018	0.001	9.662	0.037	0.037	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.029	0.017	6.805	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.003	-0.006	8.720	0.011	0.011	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.061	-0.021	9.357	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.906	-0.980	10.264	-1.171	-1.171	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.937	-0.938	12.872	-0.532	-0.532	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.106	-0.067	13.799	0.064	0.064	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.843	-0.886	12.346	-0.454	-0.454	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.023	11.618	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.808	0.902	7.273	0.710	0.710	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.025	-0.022	9.926	0.105	0.105	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.025	-0.009	5.559	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	168	ASP	-1	-0.898	-0.940	5.589	0.809	0.809	0.000	0.000	0.000	0.000
164	A	169	PHE	0	-0.034	-0.035	2.652	-9.085	-2.096	8.903	-3.313	-12.579	-0.028
165	A	170	GLY	0	0.011	0.006	4.245	0.008	0.231	0.000	-0.063	-0.160	0.000
166	A	171	LEU	0	0.035	0.012	2.456	-7.132	-0.902	2.788	-2.309	-6.710	0.000
167	A	172	ALA	0	0.036	0.007	2.794	0.669	3.197	0.409	-0.786	-2.151	-0.007
168	A	173	ARG	1	0.657	0.766	4.563	-0.231	-0.105	-0.001	-0.011	-0.114	0.000
169	A	174	HIS	0	-0.042	-0.014	6.381	0.178	0.178	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.091	-0.084	8.531	0.114	0.114	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.872	-0.907	4.196	-1.913	-1.768	-0.001	-0.008	-0.137	0.000
172	A	177	ASP	-1	-0.889	-0.926	3.644	-4.631	-4.379	0.004	-0.066	-0.191	0.000
173	A	178	GLU	-1	-0.821	-0.892	5.554	-0.502	-0.502	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.021	0.033	7.572	0.609	0.609	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.059	-0.056	8.448	0.110	0.110	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.033	0.013	9.849	0.124	0.124	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.019	-0.004	13.396	0.062	0.062	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.052	0.002	10.977	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.125	0.174	13.698	0.061	0.061	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.202	-0.171	12.817	0.078	0.078	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.981	0.952	15.077	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.055	-0.031	17.926	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.010	-0.029	16.517	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.851	0.941	13.669	-0.148	-0.148	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.046	0.029	19.333	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.042	0.016	22.130	0.018	0.018	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.762	-0.868	23.613	0.046	0.046	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.013	-0.012	18.096	0.016	0.016	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.069	-0.037	20.586	0.019	0.019	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.049	-0.010	22.337	0.005	0.005	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.066	-0.025	22.551	0.016	0.016	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.009	0.002	23.885	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.040	-0.028	21.018	0.003	0.003	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.011	-0.010	24.621	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.006	0.009	20.774	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.056	0.018	23.705	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.084	0.013	20.319	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.003	-0.008	21.080	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.082	-0.038	19.002	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.701	-0.843	16.990	0.049	0.049	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.000	0.010	19.226	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.006	0.008	21.871	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.009	-0.017	17.771	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.003	0.004	19.452	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.048	0.026	20.956	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.097	-0.052	21.126	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.010	0.000	16.721	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.022	0.024	20.384	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	-0.004	22.937	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.837	-0.892	18.590	-0.271	-0.271	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.002	0.007	17.565	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.017	0.021	21.247	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.092	-0.059	24.613	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.006	0.013	21.435	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.898	0.942	22.008	0.165	0.165	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.021	0.017	20.175	0.008	0.008	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.003	0.012	22.485	0.012	0.012	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.012	-0.025	24.207	0.011	0.011	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.025	0.013	23.196	0.014	0.014	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.003	0.005	24.073	0.003	0.003	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.016	-0.012	23.618	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.925	-0.963	23.829	0.041	0.041	0.000	0.000	0.000	0.000
223	A	228	HIS	0	-0.011	-0.017	20.651	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.041	0.014	24.869	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.862	-0.918	27.459	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.044	0.018	22.967	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.006	0.001	26.235	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.932	0.966	28.383	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.037	-0.016	27.032	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.021	0.017	25.046	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.014	-0.011	29.484	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.913	0.960	32.985	0.049	0.049	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.025	0.026	29.996	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.005	-0.015	30.397	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.011	0.023	33.562	0.002	0.002	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.013	-0.011	34.905	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.014	34.343	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.047	0.043	36.667	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.037	-0.001	39.027	0.004	0.004	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.866	-0.919	37.836	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.032	0.019	32.454	0.003	0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.023	0.001	36.158	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.896	0.953	38.257	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.752	0.829	33.762	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.018	0.021	33.869	0.007	0.007	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.043	0.023	34.185	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.033	0.018	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.892	-0.963	35.481	0.051	0.051	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.015	0.009	34.728	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.031	0.011	33.160	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.889	0.938	35.041	-0.051	-0.051	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.033	-0.023	38.136	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.012	0.023	34.559	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.010	-0.004	33.641	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.034	-0.026	37.620	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.051	-0.026	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.059	-0.012	35.468	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.041	-0.019	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.009	0.001	40.717	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.020	-0.008	36.134	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.008	0.009	39.663	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.854	0.892	35.617	0.061	0.061	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.051	-0.019	35.871	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.013	-0.004	37.624	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.085	0.025	31.045	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.031	0.027	34.882	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.031	-0.026	36.974	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.042	-0.015	31.851	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.026	-0.008	28.060	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.025	0.026	32.480	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.049	-0.032	33.279	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.025	-0.005	30.670	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.020	-0.003	31.436	0.022	0.022	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.005	33.132	0.003	0.003	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.021	0.014	33.048	0.008	0.008	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.059	0.030	29.136	0.003	0.003	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.018	30.805	0.006	0.006	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.768	-0.841	32.925	-0.085	-0.085	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.002	0.006	26.838	0.010	0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.026	-0.009	26.703	0.010	0.010	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.890	-0.912	29.864	-0.068	-0.068	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.820	0.889	31.268	0.094	0.094	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.010	24.557	0.006	0.006	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.011	25.527	0.013	0.013	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.007	0.012	28.503	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.000	-0.002	29.135	0.006	0.006	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.792	-0.888	29.386	0.016	0.016	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.042	0.044	26.461	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.780	-0.863	28.406	0.018	0.018	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.730	0.847	30.993	0.007	0.007	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.691	0.835	24.554	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.015	26.882	0.004	0.004	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.053	0.004	25.076	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.027	21.170	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.005	23.162	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.006	-0.007	25.145	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.017	25.105	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.002	21.886	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.036	0.038	26.100	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.115	-0.056	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.023	-0.004	30.473	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.093	-0.079	26.280	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.002	-0.008	24.421	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.003	0.008	27.929	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.094	-0.044	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.010	-0.022	23.634	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.115	-0.058	25.169	0.006	0.006	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.814	-0.909	25.554	-0.172	-0.172	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.089	-0.037	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.971	-0.984	26.681	-0.121	-0.121	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.883	-0.933	21.546	-0.250	-0.250	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.774	-0.858	21.069	-0.180	-0.180	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.014	18.026	0.025	0.025	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.035	-0.033	18.968	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.005	-0.015	15.695	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.891	-0.935	17.288	-0.102	-0.102	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.036	-0.026	17.930	0.010	0.010	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.016	12.231	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.837	-0.881	17.602	0.156	0.156	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.036	0.004	15.790	0.065	0.065	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.035	-0.044	18.132	0.036	0.036	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.008	-0.020	13.755	0.013	0.013	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.690	-0.820	15.304	0.499	0.499	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.102	-0.022	19.147	0.014	0.014	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.934	0.980	20.191	-0.235	-0.235	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.894	-0.935	21.742	0.357	0.357	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.027	-0.017	20.307	-0.025	-0.025	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.002	-0.014	22.675	0.036	0.036	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.003	19.298	0.015	0.015	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.880	-0.948	19.669	0.469	0.469	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.862	-0.918	20.934	0.289	0.289	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.008	-0.009	16.409	0.007	0.007	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.895	0.975	16.124	-0.555	-0.555	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.038	0.011	16.486	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.012	0.007	16.829	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.047	-0.043	11.176	0.013	0.013	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.004	13.271	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.862	-0.931	15.511	0.181	0.181	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.951	11.719	0.043	0.043	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.028	-0.012	10.516	-0.079	-0.079	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.030	-0.013	12.416	-0.084	-0.084	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.035	-0.013	15.280	-0.051	-0.051	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.009	8.895	-0.044	-0.044	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.031	-0.013	13.194	0.029	0.029	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.068	-0.033	11.450	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.952	10.190	-0.401	-0.401	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:400:T75)