FMO DATABASE

FMODB ID: XVN1X

Calculation Name: 4AA4-A-Xray9

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: 2017-05-17

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5802424.022676
FMO2-HF: Nuclear repulsion	5662010.504954
FMO2-HF: Total energy	-140413.517722
FMO2-MP2: Total energy	-140824.011318

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.
-265.858	-216.015	73.210	-34.944	-88.117	0.105

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.
-265.858	-216.015	73.21	-34.944	-88.117	-0.105

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 : 0.897 / q_NPA : 0.956

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	0.860	0.904	15.904	12.080	12.080	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.109	0.077	18.912	0.150	0.150	0.000	0.000	0.000	0.000
3	A	8	PHE	0	-0.013	0.009	13.632	-0.395	-0.395	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.061	-0.052	14.081	0.569	0.569	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.852	0.880	15.812	11.657	11.657	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.021	0.015	13.862	0.317	0.317	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.958	-0.975	15.952	-15.160	-15.160	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.004	0.005	11.757	-0.381	-0.381	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.006	0.002	9.459	0.435	0.435	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.960	0.977	12.633	15.824	15.824	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.041	-0.019	11.762	1.218	1.218	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.070	0.027	15.108	-0.182	-0.182	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.025	-0.019	6.219	0.114	0.114	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.803	-0.881	12.490	-12.491	-12.491	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.011	0.006	9.392	-0.365	-0.365	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.008	11.387	0.751	0.751	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.880	-0.965	13.827	-12.247	-12.247	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.835	0.906	12.475	15.523	15.523	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.067	-0.049	9.500	-0.418	-0.418	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	0.011	12.328	0.210	0.210	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.003	-0.002	12.941	-0.472	-0.472	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.011	-0.003	9.469	-1.089	-1.089	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.049	-0.019	9.579	0.357	0.357	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.044	-0.009	7.490	-2.311	-2.311	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.028	0.011	2.935	-2.538	0.144	0.757	-0.799	-2.640	0.005
26	A	31	GLY	0	-0.018	-0.006	2.427	-24.377	-21.522	4.760	-3.379	-4.236	-0.047
27	A	32	SER	0	-0.052	-0.046	3.005	5.040	5.441	0.409	0.562	-1.372	-0.003
28	A	33	GLY	0	0.083	0.049	2.495	-18.402	-14.548	2.716	-2.455	-4.115	-0.019
29	A	34	ALA	0	0.034	0.022	3.543	-1.932	-1.232	0.035	0.006	-0.741	0.001
30	A	35	TYR	0	0.007	0.019	5.243	0.651	0.651	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.039	0.013	6.974	1.826	1.826	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.031	-0.002	5.937	-1.722	-1.722	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.050	0.027	2.306	-1.150	2.606	4.200	-1.741	-6.214	0.019
34	A	39	CYS	0	-0.079	-0.011	4.789	-3.158	-2.944	-0.001	-0.018	-0.195	0.000
35	A	40	ALA	0	0.051	0.053	5.586	0.396	0.396	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.021	-0.008	7.495	1.419	1.419	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.007	-0.002	9.679	-0.279	-0.279	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.715	-0.830	10.598	-15.641	-15.641	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.008	-0.040	12.445	0.627	0.627	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.890	0.954	15.210	13.124	13.124	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.002	-0.012	12.604	0.367	0.367	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.006	0.015	15.567	0.218	0.218	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.041	0.024	11.016	-0.279	-0.279	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.922	0.958	8.508	20.289	20.289	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.023	0.015	6.190	-0.201	-0.201	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	0.002	2.225	-2.144	-0.920	2.696	-1.163	-2.757	0.006
47	A	52	VAL	0	0.000	-0.011	3.069	-2.006	-0.572	0.478	-0.578	-1.334	-0.006
48	A	53	LYS	1	0.805	0.859	2.285	21.699	26.762	5.899	-3.117	-7.846	0.026
49	A	54	LYS	1	0.859	0.954	3.614	18.226	18.383	0.014	0.092	-0.264	0.000
50	A	55	LEU	0	0.000	0.001	5.296	-0.372	-0.372	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.033	-0.027	8.319	1.396	1.396	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.901	0.950	11.811	16.249	16.249	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.084	0.059	10.369	0.236	0.236	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.066	0.007	12.127	0.163	0.163	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.026	-0.003	15.485	0.897	0.897	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.030	0.005	16.043	0.410	0.410	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.109	0.051	15.713	-0.484	-0.484	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.003	0.028	12.484	-0.403	-0.403	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.134	-0.089	11.404	-0.816	-0.816	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.083	0.047	10.857	-0.801	-0.801	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.850	0.911	11.583	12.544	12.544	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.862	0.955	7.347	18.748	18.748	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.058	-0.045	6.839	-1.755	-1.755	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.010	0.013	7.877	-0.812	-0.812	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.775	0.845	5.662	16.321	16.321	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.743	-0.847	1.845	-53.145	-55.775	15.882	-5.592	-7.660	-0.064
67	A	72	LEU	0	-0.013	-0.004	4.385	-1.199	-0.943	-0.001	-0.014	-0.241	0.000
68	A	73	ARG	1	0.907	0.950	7.155	14.373	14.373	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.047	-0.013	2.509	-0.845	0.292	0.631	-0.414	-1.354	0.000
70	A	75	LEU	0	-0.017	-0.020	2.116	-2.731	-0.431	4.051	-1.243	-5.108	0.005
71	A	76	LYS	1	0.791	0.879	5.709	15.231	15.323	-0.001	-0.002	-0.089	0.000
72	A	77	HIS	0	-0.046	-0.017	7.799	0.906	0.906	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.057	0.002	5.379	1.066	1.066	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.891	0.936	7.945	14.311	14.311	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.093	0.036	9.797	0.144	0.144	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.856	-0.916	10.170	-14.903	-14.903	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.023	0.030	10.581	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.015	0.002	5.193	-0.789	-0.789	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.076	-0.014	2.396	-3.252	-1.104	2.190	-1.093	-3.245	0.012
80	A	85	GLY	0	0.078	0.030	5.089	-0.006	0.171	-0.001	-0.007	-0.170	0.000
81	A	86	LEU	0	-0.087	-0.047	4.716	-1.794	-1.585	-0.001	-0.006	-0.202	0.000
82	A	87	LEU	0	-0.008	-0.007	6.878	1.214	1.214	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.842	-0.902	7.110	-15.078	-15.078	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.014	0.009	6.506	-1.892	-1.892	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	-0.003	8.103	1.244	1.244	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.015	-0.039	9.995	-0.549	-0.549	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.008	0.000	12.811	0.293	0.293	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.036	0.005	15.882	0.567	0.567	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.905	0.931	17.934	10.389	10.389	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.016	-0.002	20.559	0.251	0.251	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.067	0.037	18.809	-0.468	-0.468	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.906	-0.962	20.289	-10.123	-10.123	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.903	-0.940	20.585	-10.954	-10.954	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.047	-0.015	12.541	-0.573	-0.573	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.018	-0.023	16.193	0.079	0.079	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.943	-0.970	12.120	-16.305	-16.305	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.031	0.021	7.051	0.499	0.499	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.012	0.018	6.337	-0.989	-0.989	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	0.001	2.276	-0.849	0.454	1.627	-0.697	-2.233	0.001
100	A	105	VAL	0	0.014	0.005	2.960	-5.496	-2.954	0.412	-1.372	-1.582	-0.016
101	A	106	THR	0	0.048	0.017	2.345	-9.423	-5.532	4.041	-2.282	-5.649	-0.023
102	A	107	HIS	0	0.072	0.031	4.272	-0.471	-0.175	-0.001	-0.012	-0.284	0.000
103	A	108	LEU	0	-0.056	-0.014	2.799	-3.055	-1.627	0.163	-0.325	-1.267	0.001
104	A	109	MET	0	-0.002	0.001	3.521	1.395	1.884	0.002	-0.108	-0.384	0.000
105	A	110	GLY	0	0.009	-0.010	3.930	-4.624	-4.162	0.001	-0.130	-0.333	-0.001
106	A	111	ALA	0	-0.024	-0.002	4.981	-2.884	-2.884	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.890	-0.939	3.265	-60.665	-59.176	0.050	-0.742	-0.798	-0.006
108	A	113	LEU	0	0.048	0.005	5.881	2.584	2.584	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.060	-0.023	7.042	1.175	1.175	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.024	-0.020	4.564	0.937	1.123	-0.001	-0.005	-0.181	0.000
111	A	116	ILE	0	0.073	0.066	8.222	2.421	2.421	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.132	0.081	11.421	2.279	2.279	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.921	0.964	13.841	16.357	16.357	0.000	0.000	0.000	0.000
114	A	119	CYS	0	0.000	0.020	15.918	0.685	0.685	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.051	0.006	18.254	0.771	0.771	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.777	0.839	13.823	19.914	19.914	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.015	0.023	15.698	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.036	0.050	19.855	0.241	0.241	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.741	-0.880	21.995	-12.085	-12.085	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.882	-0.921	23.556	-12.428	-12.428	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.019	-0.021	18.015	-0.514	-0.514	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.038	-0.014	18.952	-0.797	-0.797	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.031	0.003	20.083	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.046	16.618	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	-0.005	13.691	-0.564	-0.564	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.030	-0.042	16.053	-0.470	-0.470	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.028	-0.022	16.828	-0.158	-0.158	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.010	-0.032	14.014	-0.271	-0.271	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.004	11.762	-0.325	-0.325	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.008	12.328	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.853	0.916	14.799	13.715	13.715	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.006	-0.004	10.433	0.103	0.103	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.057	-0.042	9.685	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.871	0.925	11.576	11.711	11.711	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.057	0.041	9.053	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.001	0.004	6.499	0.076	0.076	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.080	-0.076	9.263	0.788	0.788	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.070	-0.027	11.941	0.599	0.599	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.047	0.028	9.976	0.422	0.422	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.964	-0.975	11.250	-11.916	-11.916	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.035	-0.012	5.391	-0.490	-0.490	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.022	-0.027	8.220	0.243	0.243	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.021	-0.005	6.227	-0.233	-0.233	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.905	0.932	7.547	14.952	14.952	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.756	-0.816	9.266	-22.359	-22.359	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.048	0.044	9.125	-1.380	-1.380	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.822	0.872	8.292	28.098	28.098	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.033	0.021	9.829	-1.081	-1.081	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.056	0.014	4.990	0.790	0.790	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.079	-0.026	5.176	-4.724	-4.524	-0.001	-0.013	-0.187	0.000
151	A	156	LEU	0	0.024	0.021	7.165	3.308	3.308	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.021	0.001	4.532	-2.401	-2.171	-0.001	-0.020	-0.209	0.000
153	A	158	VAL	0	-0.008	0.003	6.475	3.252	3.252	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.049	-0.023	7.523	-2.440	-2.440	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.964	-1.013	9.398	-19.439	-19.439	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.859	-0.918	12.771	-14.584	-14.584	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.105	-0.042	13.238	0.537	0.537	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.868	-0.905	12.338	-16.138	-16.138	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.035	-0.016	10.273	-1.663	-1.663	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.812	0.877	6.826	20.220	20.220	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.018	-0.009	5.627	-1.809	-1.809	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.000	-0.005	2.807	-5.449	0.285	1.447	-1.838	-5.343	0.014
163	A	168	ASP	-1	-0.910	-0.985	2.056	-39.073	-35.638	9.030	-4.618	-7.847	0.021
164	A	169	PHE	0	0.002	0.004	2.599	-6.521	-5.302	4.842	0.585	-6.646	-0.023
165	A	170	GLY	0	0.035	0.010	2.353	-5.302	-5.629	3.937	-1.387	-2.223	-0.018
166	A	171	LEU	0	-0.033	-0.007	2.258	-0.878	0.300	2.950	-1.018	-3.111	0.010
167	A	172	ALA	0	-0.045	-0.028	5.711	0.793	0.852	-0.001	-0.001	-0.057	0.000
168	A	173	ARG	1	0.856	0.932	9.209	14.239	14.239	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.059	0.038	8.756	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.015	0.014	13.071	0.139	0.139	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-1.000	-1.005	16.391	-11.830	-11.830	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.842	-0.921	19.007	-10.572	-10.572	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.925	-0.946	12.664	-14.105	-14.105	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.032	-0.028	15.330	-0.467	-0.467	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.088	0.021	9.559	0.019	0.019	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.053	-0.035	10.353	-0.779	-0.779	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.063	-0.057	6.259	-0.894	-0.894	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.024	-0.010	10.029	1.162	1.162	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.001	-0.002	11.650	-1.335	-1.335	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.058	-0.043	11.568	-0.623	-0.623	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.861	0.893	13.945	16.093	16.093	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.043	-0.020	13.872	0.125	0.125	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.001	-0.036	12.991	-0.057	-0.057	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.876	0.970	13.015	16.865	16.865	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.021	16.935	0.457	0.457	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.017	0.006	18.958	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.799	-0.886	19.405	-11.991	-11.991	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.035	0.022	14.232	0.101	0.101	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.158	-0.049	18.223	-0.289	-0.289	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.058	-0.049	19.867	0.127	0.127	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.012	0.024	20.537	0.083	0.083	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.026	-0.018	22.306	0.443	0.443	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.020	-0.006	23.791	0.343	0.343	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.007	0.011	21.594	-0.294	-0.294	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.006	-0.009	13.911	-0.229	-0.229	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.071	0.066	16.694	-0.334	-0.334	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.080	0.017	13.049	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.037	-0.028	14.339	-0.590	-0.590	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.048	-0.015	13.217	-0.095	-0.095	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.702	-0.843	10.638	-17.184	-17.184	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.002	0.005	13.802	-0.451	-0.451	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.011	0.021	17.088	0.313	0.313	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.019	-0.033	14.386	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.009	0.009	14.443	-0.546	-0.546	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.031	0.016	16.680	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.089	-0.041	18.381	0.206	0.206	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.001	0.007	13.794	-0.255	-0.255	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.023	0.004	16.774	-0.106	-0.106	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	0.000	19.407	0.284	0.284	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.836	-0.868	14.855	-19.531	-19.531	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.033	-0.043	14.345	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.019	0.020	18.117	0.398	0.398	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.056	-0.027	21.382	0.435	0.435	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.042	-0.036	18.418	0.274	0.274	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.885	0.945	18.327	11.999	11.999	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.031	0.019	16.180	0.034	0.034	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.018	0.019	18.483	0.719	0.719	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.007	-0.018	20.049	0.721	0.721	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.018	0.012	18.782	-0.441	-0.441	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.034	0.016	19.910	0.420	0.420	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.018	-0.011	19.927	-0.875	-0.875	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.893	-0.947	21.603	-12.015	-12.015	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.056	0.005	20.832	-0.163	-0.163	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.025	0.017	24.598	0.145	0.145	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.858	-0.927	24.545	-11.871	-11.871	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.019	20.429	-0.199	-0.199	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.002	0.002	24.222	0.105	0.105	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.963	27.267	10.062	10.062	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.060	-0.021	23.407	0.301	0.301	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.028	0.021	23.411	0.159	0.159	0.000	0.000	0.000	0.000
231	A	236	LEU	0	0.005	-0.004	27.081	0.226	0.226	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.889	0.955	27.719	10.964	10.964	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	0.012	26.648	0.195	0.195	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.000	-0.013	27.259	0.274	0.274	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.005	0.008	30.691	0.276	0.276	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.004	-0.008	32.015	-0.253	-0.253	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.004	0.007	30.809	0.119	0.119	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.038	0.022	32.709	0.210	0.210	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.031	-0.002	34.819	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.931	-0.975	34.381	-7.333	-7.333	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.024	-0.009	27.916	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.017	-0.011	31.052	-0.113	-0.113	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.883	0.952	33.152	7.133	7.133	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.784	0.862	28.006	8.916	8.916	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.062	0.009	28.592	-0.184	-0.184	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.070	0.022	26.118	0.268	0.268	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.016	0.005	28.012	0.255	0.255	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.871	-0.976	30.044	-7.504	-7.504	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.020	-0.006	30.922	0.065	0.065	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.049	0.022	28.720	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.905	0.970	30.790	8.002	8.002	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.039	0.011	33.317	0.204	0.204	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.032	0.002	31.510	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.036	-0.001	30.244	0.078	0.078	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.065	-0.028	34.060	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.030	-0.003	37.150	0.282	0.282	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.076	-0.029	33.148	0.053	0.053	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.029	-0.012	37.570	0.078	0.078	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.024	0.009	37.774	-0.319	-0.319	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.002	0.010	34.000	0.141	0.141	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.012	-0.002	36.805	0.023	0.023	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.868	0.920	31.499	9.103	9.103	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.065	-0.012	30.730	0.303	0.303	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.018	34.147	-0.274	-0.274	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.082	0.044	27.254	-0.106	-0.106	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.054	0.042	31.224	-0.254	-0.254	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.089	-0.059	33.210	0.074	0.074	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.011	0.002	28.015	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.040	-0.020	24.443	-0.354	-0.354	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.011	0.007	29.060	0.131	0.131	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.026	-0.016	30.049	-0.227	-0.227	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.002	0.012	27.586	-0.155	-0.155	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.017	-0.003	28.254	0.677	0.677	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.044	0.003	29.563	-0.231	-0.231	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.001	0.010	29.181	0.066	0.066	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.085	0.040	25.796	-0.128	-0.128	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.058	-0.033	26.855	-0.218	-0.218	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.824	-0.890	28.898	-9.505	-9.505	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.016	21.918	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.050	0.010	23.031	-0.119	-0.119	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.859	-0.921	25.422	-9.498	-9.498	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.829	0.912	25.589	9.643	9.643	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.015	0.004	19.274	-0.170	-0.170	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.045	-0.009	22.294	-0.209	-0.209	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.006	0.016	24.326	0.375	0.375	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.004	-0.028	24.350	-0.256	-0.256	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.833	-0.915	24.784	-9.291	-9.291	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.106	0.037	21.091	-0.187	-0.187	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.854	-0.909	22.153	-9.536	-9.536	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.837	0.905	24.715	8.757	8.757	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.754	0.883	19.059	11.981	11.981	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.005	0.020	21.249	0.058	0.058	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.041	0.007	18.789	-0.450	-0.450	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.019	15.462	0.094	0.094	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.011	17.540	0.095	0.095	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.007	-0.012	19.811	0.007	0.007	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.019	-0.010	19.753	0.201	0.201	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.006	-0.001	17.024	0.025	0.025	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.023	0.028	21.164	0.133	0.133	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.108	-0.067	24.289	0.187	0.187	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.036	0.007	26.221	-0.161	-0.161	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.115	-0.081	23.194	-0.129	-0.129	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.021	0.003	20.669	-0.325	-0.325	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.039	-0.015	24.931	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.052	-0.030	26.583	0.129	0.129	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.042	-0.056	21.782	-0.221	-0.221	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.105	-0.036	22.489	0.231	0.231	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.822	-0.913	22.808	-9.694	-9.694	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.070	-0.036	22.602	-0.255	-0.255	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.992	-0.987	23.002	-9.227	-9.227	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.855	-0.923	19.855	-11.847	-11.847	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.795	-0.872	17.845	-11.962	-11.962	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.001	0.030	15.512	0.228	0.228	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.041	-0.036	15.350	-0.436	-0.436	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.013	-0.024	11.663	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.898	-0.936	13.681	-11.103	-11.103	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.023	-0.021	13.281	-0.536	-0.536	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.024	0.010	7.452	-0.366	-0.366	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.862	-0.911	12.243	-11.196	-11.196	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.016	-0.014	9.921	-0.947	-0.947	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.005	0.012	12.335	0.162	0.162	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.013	-0.027	8.906	0.382	0.382	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.690	-0.806	9.500	-15.226	-15.226	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.076	0.008	13.759	0.165	0.165	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.890	0.946	16.906	11.026	11.026	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.898	-0.954	17.744	-11.028	-11.028	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.005	-0.003	17.454	0.371	0.371	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.000	-0.004	19.679	-0.341	-0.341	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.019	-0.013	17.477	-0.304	-0.304	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.861	-0.940	18.190	-11.100	-11.100	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.904	-0.945	20.141	-9.885	-9.885	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.022	14.099	-0.450	-0.450	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.870	0.946	15.252	11.579	11.579	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.035	-0.003	16.067	-0.196	-0.196	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.021	0.016	15.518	-0.089	-0.089	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.031	-0.033	10.655	-0.643	-0.643	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.003	-0.007	13.099	-0.280	-0.280	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.826	-0.916	15.484	-11.266	-11.266	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.913	-0.947	11.933	-13.773	-13.773	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.031	-0.013	10.928	-0.484	-0.484	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.042	-0.006	12.741	0.063	0.063	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.047	-0.033	15.878	0.129	0.129	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.046	-0.012	10.541	-0.059	-0.059	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.009	-0.005	13.812	0.445	0.445	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.100	-0.044	12.892	-0.373	-0.373	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.951	11.989	-12.820	-12.820	0.000	0.000	0.000	0.000

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