FMO DATABASE

FMODB ID: XQKYX

Calculation Name: 3HV4-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: L51

PDB ID: 3HV4

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5763065.552274
FMO2-HF: Nuclear repulsion	5622500.899946
FMO2-HF: Total energy	-140564.652328
FMO2-MP2: Total energy	-140975.8878

3D Structure

Snapshot

Ligand structure

L51

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.
-126.650	-72.544	82.713	-36.204	-100.612	0.005

Interactive mode: IFIE and PIEDA for fragment #347(A:361:L51)

Summations of interaction energy for fragment #347(A:361:L51)

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.
-126.65	-72.544	82.713	-36.204	-100.612	-0.005

Interaction energy analysis for fragmet #347(A:361:L51)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.023

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	0.849	0.905	16.157	0.399	0.399	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.077	0.052	19.244	-0.052	-0.052	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.027	0.016	13.950	0.034	0.034	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.068	-0.078	14.940	0.041	0.041	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.975	0.974	17.185	0.476	0.476	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.030	0.010	15.350	0.104	0.104	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.956	-0.970	16.920	-0.623	-0.623	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.012	-0.010	11.541	0.065	0.065	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.016	0.000	10.132	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.966	0.989	11.932	1.433	1.433	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.041	-0.026	11.601	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.043	0.032	14.882	0.084	0.084	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.022	0.013	7.289	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.927	-0.964	13.911	-0.494	-0.494	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.002	-0.005	11.089	-0.142	-0.142	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.011	0.003	12.098	0.115	0.115	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.829	-0.932	14.553	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.823	0.936	12.787	0.115	0.115	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.027	-0.023	10.187	0.178	0.178	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.025	13.200	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.053	-0.034	13.316	0.211	0.211	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.023	0.013	10.486	0.146	0.146	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.008	-0.003	8.095	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.029	-0.020	7.219	0.390	0.390	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.011	2.303	-2.191	-0.233	1.770	-1.025	-2.702	0.011
26	A	31	GLY	0	0.026	0.021	2.636	-6.203	-4.492	0.537	-1.031	-1.216	-0.011
27	A	32	SER	0	-0.060	-0.054	4.295	0.975	1.069	-0.001	-0.002	-0.091	0.000
28	A	33	GLY	0	0.017	0.017	6.828	0.033	0.033	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.011	-0.014	9.637	-0.115	-0.115	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.028	-0.020	4.641	0.223	0.495	-0.001	-0.008	-0.263	0.000
31	A	36	GLY	0	0.022	0.011	6.423	-0.737	-0.737	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.095	-0.036	6.580	0.136	0.136	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.035	0.016	2.435	-4.141	-0.739	1.536	-1.256	-3.682	0.013
34	A	39	CYS	0	-0.067	-0.008	5.212	-0.730	-0.564	-0.001	-0.009	-0.156	0.000
35	A	40	ALA	0	0.090	0.050	5.308	1.132	1.132	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.017	-0.003	6.783	-1.012	-1.012	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.009	0.016	9.589	0.444	0.444	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.710	-0.796	11.345	0.075	0.075	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.042	-0.031	13.162	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.953	15.385	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.017	-0.062	12.870	0.032	0.032	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.014	0.005	15.169	0.022	0.022	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.011	0.011	9.833	0.135	0.135	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.930	0.962	7.635	-1.739	-1.739	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.028	0.000	6.176	0.364	0.364	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.006	-0.005	2.615	-2.089	0.544	1.454	-1.123	-2.964	0.009
47	A	52	VAL	0	-0.003	0.005	3.988	-3.421	-2.779	0.005	-0.113	-0.534	-0.001
48	A	53	LYS	1	0.900	0.934	2.887	10.529	15.476	2.331	-2.171	-5.106	0.024
49	A	54	LYS	1	0.861	0.940	4.432	0.255	0.451	0.001	-0.041	-0.156	0.000
50	A	55	LEU	0	0.013	0.003	5.184	0.079	0.079	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.006	0.001	8.586	0.715	0.715	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.878	0.922	9.203	1.069	1.069	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.091	0.060	8.330	0.114	0.114	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.073	0.018	9.065	0.061	0.061	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.006	0.010	11.626	0.160	0.160	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.028	0.016	11.208	0.109	0.109	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.031	11.437	-0.096	-0.096	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.013	0.014	7.447	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.123	-0.066	6.696	0.029	0.029	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.078	0.056	6.559	-0.292	-0.292	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.806	0.895	7.160	0.214	0.214	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.934	0.949	2.380	-0.295	0.240	1.580	-0.426	-1.689	0.005
63	A	68	THR	0	-0.013	-0.004	2.961	-2.108	-1.003	0.311	-0.582	-0.835	-0.007
64	A	69	TYR	0	0.000	0.013	5.605	-0.430	-0.430	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.787	0.858	2.174	-1.557	-0.190	1.504	-0.562	-2.309	0.003
66	A	71	GLU	-1	-0.774	-0.886	1.859	-49.932	-49.778	21.741	-8.232	-13.664	-0.073
67	A	72	LEU	0	0.004	0.011	3.689	-0.960	-0.929	0.068	0.471	-0.569	0.001
68	A	73	ARG	1	0.900	0.948	6.894	1.203	1.203	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.001	0.002	1.941	-1.334	-1.644	5.357	-1.021	-4.026	-0.002
70	A	75	LEU	0	-0.005	-0.016	2.374	-3.308	-0.036	3.349	-1.113	-5.508	0.006
71	A	76	LYS	1	0.767	0.859	5.156	1.482	1.616	-0.001	-0.002	-0.131	0.000
72	A	77	HIS	0	-0.082	-0.027	6.589	0.305	0.305	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.069	-0.009	2.767	-0.838	0.077	0.599	-0.221	-1.292	-0.001
74	A	79	LYS	1	0.950	0.964	6.123	0.220	0.220	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.101	0.068	7.290	0.093	0.093	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.833	-0.909	8.554	0.887	0.887	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.019	-0.035	8.847	0.056	0.056	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.006	2.916	-0.558	0.199	0.298	-0.165	-0.891	0.000
79	A	84	ILE	0	-0.070	-0.020	2.265	-4.220	-0.957	1.617	-1.177	-3.703	0.004
80	A	85	GLY	0	0.072	0.033	4.394	-0.775	-0.557	0.000	-0.024	-0.193	0.000
81	A	86	LEU	0	-0.040	-0.035	4.499	-0.524	-0.286	-0.001	-0.010	-0.226	0.000
82	A	87	LEU	0	0.002	0.001	6.710	0.361	0.361	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.862	-0.929	7.160	-0.632	-0.632	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.023	6.616	-0.778	-0.778	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.024	-0.009	8.594	0.386	0.386	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.028	-0.064	10.821	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.010	0.000	13.367	0.096	0.096	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.038	0.004	16.415	0.083	0.083	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.951	0.962	18.644	0.416	0.416	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.032	-0.016	21.176	0.043	0.043	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.055	0.032	18.066	-0.070	-0.070	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.888	-0.961	19.850	-0.570	-0.570	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.948	-0.963	21.414	-0.571	-0.571	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.088	-0.029	12.994	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.022	-0.042	15.147	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.911	-0.930	12.961	-1.387	-1.387	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.008	0.009	8.158	0.115	0.115	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.008	0.003	7.095	-0.203	-0.203	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.015	0.005	2.861	-1.237	0.065	0.233	-0.331	-1.203	0.000
100	A	105	VAL	0	0.015	0.012	3.206	-1.615	-0.371	0.076	-0.579	-0.741	-0.006
101	A	106	THR	0	0.029	0.019	2.696	-3.522	-0.538	0.810	-1.051	-2.744	-0.004
102	A	107	HIS	0	0.081	0.033	4.916	0.832	0.832	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.072	-0.039	2.583	-5.917	-1.562	1.916	-2.019	-4.251	0.001
104	A	109	MET	0	-0.008	-0.014	1.897	-6.310	-6.241	8.060	-2.253	-5.876	0.015
105	A	110	GLY	0	0.010	0.033	4.238	-2.171	-1.860	0.014	-0.084	-0.241	0.000
106	A	111	ALA	0	-0.060	-0.025	4.493	-0.498	-0.301	-0.001	-0.024	-0.172	0.000
107	A	112	ASP	-1	-0.843	-0.911	5.898	2.535	2.535	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.037	0.005	7.906	-0.532	-0.532	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.015	0.014	11.090	-0.345	-0.345	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.004	-0.007	8.626	0.013	0.013	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.054	0.027	11.209	-0.196	-0.196	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.047	-0.009	14.219	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.840	0.919	15.385	-0.670	-0.670	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.074	-0.042	14.806	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.041	-0.008	17.529	0.020	0.020	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.987	1.010	19.654	-0.418	-0.418	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.020	-0.002	18.069	0.015	0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.036	-0.007	22.106	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.743	-0.886	23.329	0.516	0.516	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.882	-0.928	22.885	0.631	0.631	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.051	0.010	16.684	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.008	-0.013	19.033	0.075	0.075	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.050	-0.025	18.105	0.046	0.046	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.067	0.042	16.560	0.036	0.036	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.019	-0.018	14.438	0.084	0.084	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.021	13.311	0.089	0.089	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.041	-0.059	13.665	0.026	0.026	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.029	0.014	11.774	0.097	0.097	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.035	-0.009	8.438	0.045	0.045	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.016	8.908	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.782	0.902	11.247	-0.789	-0.789	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.046	0.014	7.403	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.031	-0.026	5.928	-0.111	-0.111	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.839	0.900	7.906	-0.480	-0.480	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.040	5.841	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.011	0.008	2.864	-1.324	-0.163	0.358	-0.243	-1.276	-0.002
137	A	142	HIS	0	-0.108	-0.090	6.012	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.077	-0.028	8.566	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.022	0.014	7.624	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.988	-0.997	9.376	0.258	0.258	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.019	0.006	3.124	-0.449	0.060	0.065	-0.086	-0.488	0.000
142	A	147	ILE	0	-0.037	-0.035	6.232	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.023	0.007	2.553	-1.544	0.090	1.071	-0.593	-2.112	0.000
144	A	149	ARG	1	0.859	0.921	4.263	-1.108	-1.010	0.000	-0.003	-0.095	0.000
145	A	150	ASP	-1	-0.872	-0.938	6.079	-0.146	-0.146	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.046	0.031	5.416	0.012	0.012	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.822	0.836	7.773	-0.255	-0.255	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.029	0.021	9.115	0.295	0.295	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.011	-0.015	8.697	0.274	0.274	0.000	0.000	0.000	0.000
150	A	155	ASN	0	0.012	0.018	4.942	0.254	0.254	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.021	0.004	5.709	0.541	0.541	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.052	0.019	5.003	-0.184	-0.040	-0.001	-0.014	-0.129	0.000
153	A	158	VAL	0	-0.030	-0.027	7.138	-0.577	-0.577	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.004	0.004	8.738	0.112	0.112	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.965	-0.996	10.066	1.441	1.441	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.874	-0.917	12.910	1.066	1.066	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.141	-0.071	13.802	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.855	-0.905	11.524	1.403	1.403	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.037	-0.027	8.783	0.396	0.396	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.864	0.936	6.137	-2.079	-2.079	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.006	-0.011	2.270	0.140	0.149	1.483	-0.266	-1.226	-0.001
162	A	167	LEU	0	-0.056	-0.047	1.976	-3.940	-1.079	7.120	-3.251	-6.731	0.012
163	A	168	ASP	-1	-0.915	-0.959	2.167	-12.043	-8.742	6.490	-1.503	-8.288	0.009
164	A	169	PHE	0	0.031	0.004	2.458	-14.877	-9.699	10.965	-3.991	-12.152	-0.010
165	A	170	GLY	0	-0.022	0.011	4.015	-2.304	-1.856	-0.001	-0.020	-0.428	0.000
166	A	171	LEU	0	0.010	-0.010	3.579	-2.168	-1.567	0.002	-0.050	-0.553	0.000
167	A	172	ALA	0	-0.048	-0.035	7.370	0.536	0.536	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.775	0.846	8.493	0.702	0.702	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.044	0.022	10.394	0.212	0.212	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.013	0.001	9.496	0.145	0.145	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.828	-0.878	11.265	-0.319	-0.319	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.759	-0.859	13.565	-0.175	-0.175	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.912	-0.955	15.399	-0.677	-0.677	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.059	-0.015	12.807	0.080	0.080	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.082	0.056	16.040	0.106	0.106	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.045	-0.021	18.885	0.059	0.059	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.047	-0.029	15.334	0.037	0.037	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.018	-0.027	12.854	0.081	0.081	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.014	0.018	14.634	0.007	0.007	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.057	0.037	11.244	0.033	0.033	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.791	0.888	13.853	0.134	0.134	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.031	-0.003	16.615	0.024	0.024	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.015	-0.044	12.735	0.028	0.028	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.874	0.961	10.360	-0.343	-0.343	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.034	0.019	14.125	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.027	0.004	16.087	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.782	-0.892	16.593	0.295	0.295	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.002	0.002	12.063	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.064	-0.026	16.358	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.020	-0.019	19.093	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.068	-0.020	17.225	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.023	0.023	18.663	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.039	-0.035	17.713	0.022	0.022	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.028	-0.012	17.219	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.009	0.019	10.873	0.051	0.051	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.091	0.045	13.248	0.054	0.054	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.080	0.029	10.111	0.027	0.027	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.019	0.010	11.075	0.073	0.073	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.056	-0.031	10.226	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.694	-0.839	7.042	1.203	1.203	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.016	0.003	10.382	0.032	0.032	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.001	0.001	13.447	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.002	0.005	10.952	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.004	-0.002	10.600	0.012	0.012	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.007	13.012	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.107	-0.053	15.455	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.013	0.015	10.869	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.023	0.035	15.376	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.025	0.010	17.566	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.851	-0.906	17.704	0.553	0.553	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.021	15.749	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.046	-0.010	19.760	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.114	-0.053	22.966	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.012	0.001	22.394	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.939	0.968	21.864	-0.258	-0.258	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.007	0.002	19.104	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.010	0.016	20.172	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.007	-0.017	19.853	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.013	21.041	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.012	0.008	22.057	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.047	-0.043	22.531	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.852	-0.923	22.946	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.067	0.011	17.593	0.021	0.021	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.033	-0.017	22.840	0.027	0.027	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.843	-0.929	25.757	0.083	0.083	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.006	0.002	19.900	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.023	0.006	22.693	0.026	0.026	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.926	0.967	24.619	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.039	-0.025	24.191	0.012	0.012	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.023	0.025	20.320	0.013	0.013	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.028	-0.016	24.606	0.009	0.009	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.895	0.966	27.640	-0.135	-0.135	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.000	0.014	24.244	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.026	23.630	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.012	27.093	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.033	-0.027	28.481	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.033	0.005	27.958	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.042	0.036	29.490	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.063	0.005	31.568	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.997	-1.003	29.985	0.140	0.140	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.057	0.053	25.104	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.018	-0.028	28.716	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.893	0.933	31.142	-0.094	-0.094	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.836	0.922	24.715	-0.180	-0.180	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.015	0.016	26.678	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.007	-0.005	28.835	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.016	-0.005	29.486	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.907	-0.965	31.690	0.032	0.032	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.011	-0.018	30.611	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.049	0.014	29.377	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.923	0.971	31.266	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.042	0.012	33.245	0.009	0.009	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.002	0.019	28.048	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.033	-0.029	29.240	0.003	0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.018	-0.023	32.713	0.006	0.006	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.023	0.011	35.976	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.084	-0.027	30.728	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.013	0.000	35.425	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.015	0.002	35.102	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.007	-0.005	32.319	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.008	0.011	33.138	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.873	0.931	27.720	-0.221	-0.221	0.000	0.000	0.000	0.000
263	A	268	MET	0	0.004	0.009	29.871	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.020	-0.023	30.332	0.022	0.022	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.069	0.037	23.419	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.028	28.696	0.011	0.011	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.079	-0.037	31.013	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.064	-0.028	27.634	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.006	-0.014	23.828	0.006	0.006	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.000	-0.005	28.266	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.025	-0.012	30.659	0.009	0.009	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.005	0.012	26.181	0.016	0.016	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.041	0.023	26.081	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	-0.006	27.030	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.000	-0.002	25.446	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.069	0.031	22.823	0.009	0.009	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.002	23.062	0.007	0.007	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.808	-0.898	25.143	0.297	0.297	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.016	18.318	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.044	-0.006	19.397	0.002	0.002	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.831	-0.902	21.594	0.250	0.250	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.804	0.903	21.806	-0.312	-0.312	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.020	-0.004	15.484	0.007	0.007	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.038	-0.006	18.501	0.002	0.002	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.014	20.776	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.019	0.002	21.053	0.017	0.017	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.859	-0.945	21.663	0.208	0.208	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.022	0.015	17.616	0.009	0.009	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.836	-0.908	19.018	0.231	0.231	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.826	0.902	21.269	-0.191	-0.191	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.733	0.871	16.234	-0.361	-0.361	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.015	0.015	17.680	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.054	0.011	15.209	0.039	0.039	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.060	0.024	11.724	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.002	13.827	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.014	-0.016	16.124	0.002	0.002	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.001	-0.003	15.991	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.012	-0.005	13.939	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.042	0.031	17.705	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.093	-0.041	20.839	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.022	-0.004	22.714	0.015	0.015	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.103	-0.079	19.873	0.011	0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.031	0.016	17.401	0.032	0.032	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.013	0.017	21.619	0.005	0.005	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.053	-0.020	23.810	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.058	-0.055	19.206	0.030	0.030	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.065	-0.040	19.410	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.775	-0.896	20.145	0.372	0.372	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.100	-0.034	19.678	0.016	0.016	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.980	-0.982	20.003	0.264	0.264	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.859	-0.920	17.334	0.516	0.516	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.796	-0.861	14.862	0.578	0.578	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	0.046	12.703	-0.037	-0.037	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.039	-0.032	11.834	0.049	0.049	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.003	-0.013	8.603	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.922	-0.954	10.655	0.032	0.032	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.011	-0.019	11.914	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.014	0.004	6.867	-0.184	-0.184	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.857	-0.892	11.487	-0.242	-0.242	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.045	0.005	9.146	-0.081	-0.081	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.060	-0.053	11.378	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.001	-0.008	6.103	0.006	0.006	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.702	-0.830	6.397	-0.245	-0.245	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.089	0.002	10.435	0.030	0.030	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.935	0.969	13.271	0.348	0.348	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.914	-0.959	13.178	-0.307	-0.307	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.035	-0.022	13.583	0.016	0.016	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.003	-0.016	15.031	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.034	-0.022	13.151	-0.043	-0.043	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.857	-0.934	14.280	-0.735	-0.735	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.835	-0.904	15.981	-0.503	-0.503	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.010	-0.006	10.421	-0.064	-0.064	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.892	0.979	11.896	0.688	0.688	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.042	0.007	13.612	-0.048	-0.048	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.038	-0.003	12.800	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.032	-0.046	10.164	-0.149	-0.149	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.009	0.001	12.101	-0.098	-0.098	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.837	-0.924	15.605	-0.703	-0.703	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.922	-0.942	11.563	-0.970	-0.970	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.012	0.001	11.473	-0.075	-0.075	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.045	-0.019	13.379	0.111	0.111	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.033	16.388	0.063	0.063	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.015	10.218	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.028	-0.009	14.169	0.087	0.087	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.080	-0.037	12.863	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.912	-0.951	11.972	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:L51)