FMO DATABASE

FMODB ID: P7RKX

Calculation Name: 4AA4-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]furan-3-carboxamide

ligand 3-letter code: QC0

PDB ID: 4AA4

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	QC0=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5800897.621798
FMO2-HF: Nuclear repulsion	5660483.538716
FMO2-HF: Total energy	-140414.083082
FMO2-MP2: Total energy	-140824.185478

3D Structure

Snapshot

Ligand structure

QC0

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.
-271.815	-222.805	73.620	-35.238	-87.393	0.107

Interactive mode: IFIE and PIEDA for fragment #347(A:1356:QC0)

Summations of interaction energy for fragment #347(A:1356:QC0)

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.
-271.815	-222.805	73.62	-35.238	-87.393	-0.107

Interaction energy analysis for fragmet #347(A:1356:QC0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.953

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	0.858	0.904	15.923	12.094	12.094	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.110	0.078	18.913	0.165	0.165	0.000	0.000	0.000	0.000
3	A	8	PHE	0	-0.015	0.008	13.652	-0.398	-0.398	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.059	-0.049	14.057	0.588	0.588	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.912	0.954	15.821	11.781	11.781	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.027	0.017	13.946	0.272	0.272	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.957	-0.973	15.962	-15.173	-15.173	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.003	0.003	11.786	-0.398	-0.398	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.009	0.005	9.544	0.367	0.367	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.960	0.984	12.659	15.841	15.841	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.059	-0.035	11.782	1.382	1.382	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.080	0.031	15.132	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.013	-0.012	6.251	0.098	0.098	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.876	-0.963	12.488	-12.516	-12.516	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.008	9.402	-0.338	-0.338	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.019	-0.008	11.373	0.754	0.754	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.876	-0.963	13.835	-12.253	-12.253	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.837	0.915	12.487	15.541	15.541	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.068	-0.049	9.507	-0.402	-0.402	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.006	0.005	12.337	0.199	0.199	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.000	-0.007	12.954	-0.464	-0.464	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.006	0.003	9.496	-1.074	-1.074	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.017	-0.023	8.937	0.946	0.946	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.000	-0.009	7.486	-2.398	-2.398	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.027	0.012	2.957	-2.448	0.230	0.797	-0.811	-2.664	0.005
26	A	31	GLY	0	-0.004	-0.001	2.433	-24.483	-21.604	4.724	-3.369	-4.234	-0.047
27	A	32	SER	0	-0.061	-0.047	3.033	4.476	4.929	0.382	0.514	-1.348	-0.003
28	A	33	GLY	0	0.091	0.050	2.499	-18.483	-14.596	2.645	-2.434	-4.098	-0.018
29	A	34	ALA	0	0.022	0.016	3.624	-1.962	-1.278	0.032	0.005	-0.721	0.001
30	A	35	TYR	0	0.018	0.008	5.242	0.602	0.602	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.042	0.014	7.052	1.830	1.830	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.033	-0.002	5.927	-1.663	-1.663	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.046	0.025	2.334	-1.179	2.607	4.215	-1.757	-6.244	0.020
34	A	39	CYS	0	-0.085	-0.014	4.794	-3.300	-3.086	-0.001	-0.018	-0.195	0.000
35	A	40	ALA	0	0.056	0.049	5.605	0.105	0.105	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.017	-0.009	7.494	1.419	1.419	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.004	0.001	9.703	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.717	-0.834	10.624	-15.626	-15.626	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.014	-0.047	12.463	0.637	0.637	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.893	0.957	15.227	13.129	13.129	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.014	12.660	0.354	0.354	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.005	0.013	15.499	0.243	0.243	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.033	0.022	11.055	-0.284	-0.284	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.927	0.960	8.541	20.271	20.271	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.019	0.014	6.211	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.004	0.005	2.257	-2.161	-0.906	2.560	-1.122	-2.694	0.006
47	A	52	VAL	0	-0.005	-0.010	3.090	-1.992	-0.583	0.462	-0.557	-1.314	-0.006
48	A	53	LYS	1	0.816	0.882	2.404	21.907	26.995	5.690	-3.066	-7.712	0.026
49	A	54	LYS	1	0.862	0.956	3.617	18.318	18.472	0.013	0.091	-0.258	0.000
50	A	55	LEU	0	-0.001	0.002	5.290	-0.374	-0.374	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.036	-0.029	8.327	1.395	1.395	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.914	0.953	11.817	16.390	16.390	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.079	0.057	10.388	0.239	0.239	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.063	0.007	12.139	0.161	0.161	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.021	0.001	15.416	0.096	0.096	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.028	0.003	16.003	0.467	0.467	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.105	0.046	15.645	-0.481	-0.481	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.004	0.028	12.453	-0.393	-0.393	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.127	-0.083	11.367	-0.832	-0.832	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.081	0.045	10.782	-0.816	-0.816	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.860	0.926	11.589	12.556	12.556	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.859	0.956	7.350	18.786	18.786	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.055	-0.044	6.734	-1.815	-1.815	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.008	0.012	7.747	-0.849	-0.849	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.779	0.852	5.665	16.372	16.372	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.748	-0.853	1.795	-55.152	-58.886	17.719	-6.282	-7.703	-0.070
67	A	72	LEU	0	-0.015	-0.004	4.385	-1.109	-0.856	-0.001	-0.013	-0.239	0.000
68	A	73	ARG	1	0.904	0.950	7.175	14.458	14.458	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.045	-0.013	2.461	-0.792	0.328	0.636	-0.401	-1.354	0.000
70	A	75	LEU	0	-0.017	-0.021	2.168	-2.747	-0.357	3.928	-1.226	-5.091	0.004
71	A	76	LYS	1	0.811	0.903	5.709	15.234	15.323	-0.001	-0.002	-0.086	0.000
72	A	77	HIS	0	-0.057	-0.024	7.845	0.872	0.872	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.060	-0.001	5.426	1.083	1.083	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.906	0.949	7.952	14.243	14.243	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.089	0.036	9.817	0.159	0.159	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.854	-0.919	10.194	-14.812	-14.812	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.020	0.024	10.601	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.011	0.003	5.196	-0.787	-0.787	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.073	-0.011	2.415	-3.168	-1.013	2.050	-1.052	-3.154	0.012
80	A	85	GLY	0	0.081	0.028	5.120	0.015	0.190	-0.001	-0.006	-0.168	0.000
81	A	86	LEU	0	-0.094	-0.048	4.749	-1.801	-1.594	-0.001	-0.006	-0.200	0.000
82	A	87	LEU	0	-0.010	-0.006	6.858	1.212	1.212	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.838	-0.898	7.126	-15.091	-15.091	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.010	0.003	6.523	-1.904	-1.904	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.017	-0.002	8.122	1.263	1.263	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.007	-0.036	10.015	-0.556	-0.556	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.014	-0.002	12.831	0.301	0.301	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.037	0.007	15.903	0.568	0.568	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.901	0.927	17.954	10.399	10.399	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.019	-0.002	20.584	0.263	0.263	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.064	0.037	18.857	-0.471	-0.471	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.904	-0.963	20.308	-10.147	-10.147	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.899	-0.938	20.598	-10.979	-10.979	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.048	-0.018	12.563	-0.563	-0.563	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.039	-0.041	16.236	0.052	0.052	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.943	-0.969	12.125	-16.361	-16.361	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.037	0.020	7.074	0.506	0.506	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.017	6.350	-1.003	-1.003	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.008	0.003	2.299	-0.818	0.524	1.481	-0.659	-2.164	0.000
100	A	105	VAL	0	0.014	0.006	2.957	-5.563	-3.092	0.389	-1.308	-1.552	-0.016
101	A	106	THR	0	0.054	0.020	2.348	-9.507	-5.635	3.995	-2.249	-5.618	-0.023
102	A	107	HIS	0	0.068	0.029	4.269	-0.411	-0.115	-0.001	-0.012	-0.283	0.000
103	A	108	LEU	0	-0.049	-0.012	2.816	-2.860	-1.460	0.151	-0.308	-1.243	0.001
104	A	109	MET	0	-0.007	0.001	3.456	1.581	2.067	0.003	-0.102	-0.387	0.000
105	A	110	GLY	0	0.010	-0.012	3.950	-4.514	-4.062	0.001	-0.127	-0.326	-0.001
106	A	111	ALA	0	-0.032	-0.003	5.020	-3.037	-3.037	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.880	-0.940	3.275	-61.127	-59.653	0.047	-0.733	-0.788	-0.006
108	A	113	LEU	0	0.037	-0.002	5.903	2.508	2.508	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.047	-0.011	7.044	1.025	1.025	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.022	-0.016	4.632	0.568	0.751	-0.001	-0.004	-0.177	0.000
111	A	116	ILE	0	0.063	0.052	8.224	2.444	2.444	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.002	0.014	11.444	2.557	2.557	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.871	0.920	13.356	18.378	18.378	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.022	-0.003	16.162	1.214	1.214	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.050	0.037	18.524	-0.556	-0.556	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.860	0.913	19.306	13.336	13.336	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.055	0.036	15.908	-0.717	-0.717	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.004	-0.024	20.055	0.770	0.770	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.756	-0.888	22.045	-12.101	-12.101	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.858	-0.909	23.578	-12.411	-12.411	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.064	0.045	18.041	0.069	0.069	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.035	-0.012	18.975	-0.790	-0.790	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.031	0.003	20.104	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.080	0.043	16.627	-0.241	-0.241	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.004	-0.004	13.716	-0.523	-0.523	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.031	-0.042	16.063	-0.464	-0.464	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.024	-0.020	16.831	-0.160	-0.160	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.011	-0.024	14.043	-0.304	-0.304	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.032	-0.001	11.764	-0.303	-0.303	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.019	-0.010	12.326	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.858	0.926	14.805	13.668	13.668	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.007	-0.003	10.423	0.104	0.104	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.061	-0.046	9.689	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.883	0.936	11.564	11.675	11.675	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.051	0.039	9.067	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.001	0.004	6.491	0.083	0.083	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.084	-0.075	9.326	0.765	0.765	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.068	-0.032	11.988	0.569	0.569	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.046	0.031	10.064	0.420	0.420	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.958	-0.973	11.277	-11.904	-11.904	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.029	-0.008	5.435	-0.492	-0.492	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.021	-0.025	8.262	0.219	0.219	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.034	-0.013	6.151	-0.291	-0.291	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.901	0.932	7.553	14.926	14.926	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.764	-0.838	9.265	-22.306	-22.306	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.043	0.045	9.118	-1.368	-1.368	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.836	0.893	8.302	28.207	28.207	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.035	0.021	9.832	-1.047	-1.047	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.059	0.017	4.990	0.929	0.929	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.079	-0.028	5.180	-4.814	-4.615	-0.001	-0.013	-0.186	0.000
151	A	156	LEU	0	0.023	0.020	7.165	3.429	3.429	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.020	0.003	4.520	-2.384	-2.156	-0.001	-0.020	-0.207	0.000
153	A	158	VAL	0	-0.005	0.000	6.483	3.271	3.271	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.038	-0.018	7.540	-2.430	-2.430	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.969	-1.015	9.417	-19.380	-19.380	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.859	-0.918	12.790	-14.528	-14.528	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.126	-0.055	13.261	0.614	0.614	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.868	-0.906	12.366	-16.037	-16.037	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.040	-0.021	10.283	-1.638	-1.638	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.827	0.889	6.926	20.114	20.114	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.026	-0.011	5.631	-1.801	-1.801	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.004	-0.004	2.803	-5.569	0.201	1.439	-1.866	-5.342	0.015
163	A	168	ASP	-1	-0.904	-0.984	2.045	-38.758	-35.313	8.635	-4.431	-7.650	0.022
164	A	169	PHE	0	0.010	0.010	2.598	-6.358	-5.044	4.629	0.573	-6.517	-0.021
165	A	170	GLY	0	0.040	0.009	2.316	-5.429	-5.844	4.074	-1.407	-2.251	-0.019
166	A	171	LEU	0	-0.041	-0.009	2.321	-0.983	0.313	2.933	-1.059	-3.171	0.011
167	A	172	ALA	0	-0.040	-0.024	5.711	0.793	0.848	-0.001	-0.001	-0.054	0.000
168	A	173	ARG	1	0.861	0.934	9.209	14.265	14.265	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.026	0.023	8.848	0.615	0.615	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.022	0.019	13.022	0.102	0.102	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-1.000	-1.008	16.368	-11.839	-11.839	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.848	-0.923	19.007	-10.584	-10.584	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.909	-0.940	12.664	-14.135	-14.135	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.033	-0.031	15.336	-0.454	-0.454	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.079	0.019	9.526	0.043	0.043	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.040	-0.028	10.347	-0.766	-0.766	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.081	-0.059	6.376	-0.891	-0.891	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.023	-0.009	10.084	1.153	1.153	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.003	-0.003	11.668	-1.323	-1.323	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.051	-0.040	11.566	-0.614	-0.614	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.857	0.897	13.943	16.105	16.105	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.044	-0.022	13.878	0.091	0.091	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.006	-0.031	12.998	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.879	0.971	13.006	16.875	16.875	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.023	16.928	0.448	0.448	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.018	0.003	18.951	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.800	-0.890	19.410	-11.982	-11.982	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.031	0.023	14.235	0.100	0.100	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.160	-0.049	18.196	-0.288	-0.288	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.058	-0.050	19.834	0.121	0.121	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.020	0.028	20.499	0.103	0.103	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.025	-0.020	22.271	0.451	0.451	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.025	-0.010	23.724	0.342	0.342	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.006	0.017	21.565	-0.284	-0.284	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.002	-0.016	13.900	-0.232	-0.232	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.069	0.066	16.707	-0.327	-0.327	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.087	0.021	13.038	-0.080	-0.080	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.045	-0.031	14.361	-0.578	-0.578	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.040	-0.014	13.235	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.696	-0.843	10.661	-17.113	-17.113	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.007	0.003	13.823	-0.454	-0.454	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.014	0.022	17.118	0.346	0.346	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.025	-0.038	14.384	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.009	14.563	-0.526	-0.526	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.036	0.017	16.669	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.093	-0.045	18.375	0.197	0.197	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.010	13.812	-0.233	-0.233	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.024	0.009	16.784	-0.109	-0.109	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.003	-0.003	19.421	0.291	0.291	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.872	14.854	-19.510	-19.510	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.042	-0.026	14.402	0.050	0.050	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.008	0.012	18.131	0.428	0.428	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.064	-0.036	21.458	0.435	0.435	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.056	-0.025	18.420	0.330	0.330	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.912	0.959	18.325	12.016	12.016	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.040	0.022	16.161	0.029	0.029	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.008	0.013	18.481	0.719	0.719	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.014	20.100	0.709	0.709	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.027	0.014	18.797	-0.433	-0.433	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.027	0.012	19.908	0.410	0.410	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.021	-0.015	19.933	-0.861	-0.861	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.886	-0.943	21.613	-12.020	-12.020	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.054	0.003	20.834	-0.166	-0.166	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.022	0.015	24.597	0.152	0.152	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.858	-0.928	24.553	-11.863	-11.863	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.042	0.014	20.456	-0.208	-0.208	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.004	0.001	24.220	0.100	0.100	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.965	27.265	10.069	10.069	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.058	-0.020	23.431	0.299	0.299	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.023	0.018	23.424	0.180	0.180	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.003	-0.005	27.079	0.223	0.223	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.893	0.957	27.718	10.963	10.963	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.004	0.012	26.669	0.196	0.196	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.007	-0.010	27.279	0.287	0.287	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.010	0.011	30.699	0.276	0.276	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.007	-0.008	32.015	-0.249	-0.249	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.004	0.005	30.807	0.119	0.119	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.037	0.022	32.706	0.209	0.209	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.033	0.000	34.815	-0.079	-0.079	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.931	-0.978	34.397	-7.336	-7.336	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.021	-0.008	27.922	-0.058	-0.058	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.009	-0.014	31.044	-0.116	-0.116	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.880	0.951	33.138	7.129	7.129	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.793	0.875	28.042	8.901	8.901	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.059	0.010	28.577	-0.184	-0.184	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.069	0.018	26.084	0.265	0.265	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.014	0.008	27.993	0.259	0.259	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.866	-0.973	30.009	-7.513	-7.513	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.010	0.004	30.849	0.077	0.077	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.044	0.020	28.727	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.912	0.973	30.758	8.004	8.004	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.022	0.000	33.290	0.204	0.204	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.030	-0.001	31.493	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.037	0.001	30.175	0.075	0.075	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.069	-0.031	34.037	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.021	0.001	37.130	0.283	0.283	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.080	-0.026	33.168	0.046	0.046	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.034	-0.016	37.548	0.084	0.084	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.020	0.003	37.762	-0.318	-0.318	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.009	0.016	34.005	0.142	0.142	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.011	-0.002	36.804	0.023	0.023	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.882	0.937	31.534	9.094	9.094	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.065	-0.014	30.764	0.303	0.303	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.009	-0.015	34.130	-0.257	-0.257	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.078	0.040	27.248	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.057	0.043	31.234	-0.258	-0.258	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.095	-0.062	33.221	0.079	0.079	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.009	0.003	28.027	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.039	-0.019	24.446	-0.348	-0.348	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.012	0.008	29.071	0.123	0.123	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.023	-0.016	30.039	-0.224	-0.224	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.011	27.606	-0.163	-0.163	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.027	0.002	28.273	0.691	0.691	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	-0.005	29.580	-0.237	-0.237	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.005	0.013	29.198	0.071	0.071	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.081	0.039	25.810	-0.133	-0.133	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.059	-0.035	26.850	-0.219	-0.219	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.824	-0.895	28.888	-9.502	-9.502	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.018	21.924	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.044	0.008	23.032	-0.137	-0.137	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.876	-0.936	25.411	-9.498	-9.498	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.838	0.919	25.586	9.626	9.626	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.019	0.004	19.306	-0.158	-0.158	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.011	22.271	-0.185	-0.185	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.010	0.017	24.345	0.374	0.374	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.003	-0.028	24.362	-0.254	-0.254	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.830	-0.917	24.786	-9.288	-9.288	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.105	0.034	21.054	-0.162	-0.162	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.855	-0.911	22.167	-9.530	-9.530	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.834	0.904	24.730	8.754	8.754	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.759	0.890	19.154	11.959	11.959	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.004	0.021	21.253	0.060	0.060	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.043	0.008	18.818	-0.443	-0.443	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.019	15.466	0.089	0.089	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.010	17.525	0.093	0.093	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.003	-0.014	19.800	0.010	0.010	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.013	19.754	0.197	0.197	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.005	0.000	17.023	0.026	0.026	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.024	0.030	21.161	0.128	0.128	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.103	-0.064	24.291	0.184	0.184	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	0.003	26.220	-0.162	-0.162	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.114	-0.078	23.205	-0.122	-0.122	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.020	0.003	20.667	-0.309	-0.309	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.038	-0.014	24.936	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.052	-0.031	26.606	0.130	0.130	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.044	-0.053	21.804	-0.199	-0.199	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.106	-0.044	22.511	0.233	0.233	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.817	-0.912	22.838	-9.678	-9.678	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.077	-0.039	22.608	-0.256	-0.256	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.988	-0.985	23.004	-9.205	-9.205	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.858	-0.924	19.870	-11.807	-11.807	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.798	-0.869	17.861	-11.926	-11.926	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.005	0.023	15.523	0.222	0.222	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.041	-0.036	15.377	-0.424	-0.424	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.021	11.732	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.896	-0.934	13.747	-11.047	-11.047	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.024	-0.025	13.331	-0.536	-0.536	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.023	0.010	7.511	-0.388	-0.388	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.864	-0.915	12.268	-11.224	-11.224	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.010	-0.019	9.904	-0.902	-0.902	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.013	0.016	12.318	0.150	0.150	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.021	-0.031	8.865	0.376	0.376	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.695	-0.815	9.449	-15.246	-15.246	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.073	0.002	13.710	0.166	0.166	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.890	0.947	16.855	11.036	11.036	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.902	-0.954	17.744	-11.042	-11.042	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.003	-0.002	17.427	0.371	0.371	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.003	-0.003	19.679	-0.337	-0.337	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.014	-0.011	17.395	-0.304	-0.304	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.863	-0.943	18.084	-11.124	-11.124	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.904	-0.947	20.027	-9.890	-9.890	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.022	-0.022	14.086	-0.459	-0.459	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.969	15.124	11.603	11.603	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.027	-0.007	16.087	-0.180	-0.180	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.014	0.019	15.526	-0.094	-0.094	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.032	-0.032	10.700	-0.639	-0.639	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.001	-0.008	13.121	-0.277	-0.277	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.831	-0.919	15.505	-11.273	-11.273	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.926	-0.959	11.966	-13.765	-13.765	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.021	10.974	-0.507	-0.507	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.008	12.762	0.069	0.069	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.033	15.961	0.129	0.129	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.009	10.557	-0.062	-0.062	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.006	-0.008	13.830	0.473	0.473	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.104	-0.044	12.887	-0.372	-0.372	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.918	-0.952	12.017	-12.788	-12.788	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1356:QC0)