FMO DATABASE

FMODB ID: XY12X

Calculation Name: 4AA5-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]benzamide

ligand 3-letter code: NQB

PDB ID: 4AA5

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5799163.242246
FMO2-HF: Nuclear repulsion	5658861.180797
FMO2-HF: Total energy	-140302.061449
FMO2-MP2: Total energy	-140712.19722

3D Structure

Snapshot

Ligand structure

NQB

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.
-253.940	-209.359	70.199	-33.702	-81.082	0.082

Interactive mode: IFIE and PIEDA for fragment #347(A:1353:NQB)

Summations of interaction energy for fragment #347(A:1353:NQB)

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.
-253.94	-209.359	70.199	-33.702	-81.082	-0.082

Interaction energy analysis for fragmet #347(A:1353:NQB)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.917 / q_NPA : 0.960

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	0.875	0.913	16.309	12.218	12.218	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.058	19.269	0.162	0.162	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.039	0.027	13.448	-0.393	-0.393	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.099	-0.052	14.520	0.758	0.758	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.925	0.953	16.276	11.946	11.946	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.057	0.016	15.258	0.316	0.316	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.979	-0.970	15.784	-16.068	-16.068	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.009	0.000	11.883	-0.422	-0.422	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.068	-0.036	11.274	-1.749	-1.749	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.987	0.988	11.137	22.398	22.398	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.019	0.027	12.757	1.067	1.067	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.070	0.023	15.694	-0.352	-0.352	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.008	0.010	6.580	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.864	-0.941	12.957	-12.789	-12.789	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.008	-0.005	10.132	-0.482	-0.482	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	-0.003	11.676	0.854	0.854	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.886	-0.951	14.067	-12.640	-12.640	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.851	0.930	12.851	15.797	15.797	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.052	-0.028	9.902	-0.454	-0.454	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.002	-0.002	12.822	0.162	0.162	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.032	-0.030	13.265	-0.571	-0.571	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.023	0.023	10.148	-1.272	-1.272	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.006	-0.004	9.129	0.704	0.704	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.007	-0.007	7.578	-2.757	-2.757	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.052	0.036	2.667	-1.981	0.637	0.412	-0.744	-2.287	0.001
26	A	31	GLY	0	-0.040	-0.012	1.873	-36.217	-35.202	7.034	-4.442	-3.607	-0.054
27	A	32	SER	0	-0.042	-0.039	2.759	3.384	5.081	0.512	-0.603	-1.606	-0.006
28	A	33	GLY	0	0.081	0.048	2.516	-20.378	-17.473	4.271	-2.406	-4.771	-0.022
29	A	34	ALA	0	0.020	0.010	3.631	-1.009	-0.490	0.021	-0.018	-0.522	0.001
30	A	35	TYR	0	0.002	-0.006	6.006	0.839	0.839	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.049	0.015	7.140	1.751	1.751	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.045	-0.012	5.761	-1.900	-1.900	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.041	0.020	2.571	-1.833	2.327	2.949	-1.639	-5.470	0.019
34	A	39	CYS	0	-0.073	-0.010	5.082	-3.288	-3.077	-0.001	-0.017	-0.193	0.000
35	A	40	ALA	0	0.036	0.026	6.010	0.534	0.534	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.006	-0.009	7.200	1.302	1.302	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.016	-0.010	9.855	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.726	-0.862	10.758	-15.914	-15.914	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.047	12.669	0.704	0.704	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.895	0.962	15.433	13.346	13.346	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.008	-0.014	12.910	0.416	0.416	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.021	15.891	0.263	0.263	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.027	0.024	10.785	-0.315	-0.315	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.935	0.964	8.109	19.600	19.600	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.026	0.005	6.233	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.008	0.008	2.456	-2.652	-0.755	2.577	-1.231	-3.243	0.007
47	A	52	VAL	0	-0.001	-0.006	3.180	-2.183	-0.897	0.171	-0.494	-0.964	-0.004
48	A	53	LYS	1	0.803	0.851	2.293	19.912	24.426	4.915	-2.702	-6.727	0.024
49	A	54	LYS	1	0.844	0.926	3.640	19.380	19.522	0.012	0.076	-0.230	0.000
50	A	55	LEU	0	-0.003	-0.002	5.745	-0.477	-0.477	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.042	-0.024	8.342	1.147	1.147	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.910	0.952	11.800	16.817	16.817	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.071	0.061	10.806	0.316	0.316	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.077	0.019	12.702	0.243	0.243	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.028	-0.006	16.108	0.868	0.868	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	-0.001	17.025	0.392	0.392	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.090	0.042	16.768	-0.448	-0.448	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.010	0.014	13.322	-0.384	-0.384	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.137	-0.098	12.474	-0.949	-0.949	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.067	0.051	11.788	-0.800	-0.800	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.846	0.899	11.513	12.405	12.405	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.874	0.953	8.269	18.754	18.754	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.058	-0.045	7.273	-1.893	-1.893	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.008	0.022	8.119	-0.794	-0.794	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.744	0.816	5.026	16.251	16.251	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.806	-0.867	2.132	-45.946	-42.821	5.938	-3.233	-5.831	-0.039
67	A	72	LEU	0	-0.012	-0.004	3.552	-2.037	-1.465	0.019	-0.224	-0.367	-0.001
68	A	73	ARG	1	0.869	0.918	6.125	14.051	14.051	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.024	-0.007	2.248	-0.405	0.240	1.711	-0.474	-1.882	-0.002
70	A	75	LEU	0	-0.032	-0.015	1.941	-0.972	-2.025	8.549	-1.732	-5.764	0.006
71	A	76	LYS	1	0.801	0.875	4.218	15.355	15.466	0.001	-0.029	-0.083	0.000
72	A	77	HIS	0	-0.059	-0.027	7.306	0.717	0.717	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.081	-0.004	4.709	0.592	0.736	-0.001	-0.004	-0.139	0.000
74	A	79	LYS	1	0.952	0.974	7.848	13.052	13.052	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.080	0.035	9.828	0.142	0.142	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.839	-0.905	9.974	-14.119	-14.119	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.035	-0.008	10.841	-0.231	-0.231	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.014	-0.010	5.364	-0.503	-0.503	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.086	-0.011	2.429	-3.480	-1.133	2.167	-1.071	-3.442	0.012
80	A	85	GLY	0	0.088	0.032	4.538	0.258	0.514	-0.001	-0.019	-0.237	0.000
81	A	86	LEU	0	-0.082	-0.044	5.116	-2.012	-2.012	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.005	-0.006	7.203	1.368	1.368	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.850	-0.927	7.484	-15.428	-15.428	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.024	0.015	6.820	-2.191	-2.191	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.005	0.006	8.351	1.323	1.323	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.012	-0.038	10.309	-0.639	-0.639	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.020	-0.004	13.091	0.365	0.365	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.010	0.016	16.057	0.586	0.586	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.945	0.964	18.154	10.311	10.311	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.026	-0.008	20.933	0.351	0.351	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.027	19.354	-0.376	-0.376	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.950	-0.977	20.692	-9.669	-9.669	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.945	-0.963	20.796	-11.047	-11.047	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.027	-0.011	12.771	-0.582	-0.582	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.037	-0.031	16.408	0.209	0.209	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.931	-0.965	12.529	-16.791	-16.791	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.028	0.015	7.550	0.557	0.557	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.023	0.016	6.730	-1.245	-1.245	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.006	2.549	-0.610	0.826	0.654	-0.404	-1.685	-0.002
100	A	105	VAL	0	0.009	0.010	2.862	-5.439	-3.726	0.280	-0.836	-1.157	-0.010
101	A	106	THR	0	0.038	0.012	2.347	-8.850	-5.114	3.667	-2.082	-5.322	-0.021
102	A	107	HIS	0	0.086	0.031	4.480	-0.313	-0.002	-0.001	-0.013	-0.297	0.000
103	A	108	LEU	0	-0.049	-0.012	2.424	-3.478	-1.944	0.507	-0.441	-1.601	0.001
104	A	109	MET	0	0.001	-0.004	3.491	0.434	0.908	0.003	-0.075	-0.402	0.000
105	A	110	GLY	0	0.003	0.000	3.867	1.917	2.057	0.000	-0.015	-0.125	0.000
106	A	111	ALA	0	-0.005	0.008	5.172	-1.854	-1.854	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.844	-0.926	3.393	-55.946	-54.897	0.020	-0.443	-0.626	-0.003
108	A	113	LEU	0	0.046	0.008	6.477	1.899	1.899	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.107	-0.042	5.270	6.411	6.411	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.056	-0.024	4.714	-1.052	-0.909	-0.001	-0.001	-0.141	0.000
111	A	116	ILE	0	0.020	0.015	8.201	2.395	2.395	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.024	0.031	11.492	1.549	1.549	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.986	0.970	12.464	18.367	18.367	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.012	0.010	14.461	1.165	1.165	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.071	0.056	14.908	1.439	1.439	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.762	0.846	16.937	15.969	15.969	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.043	0.024	15.624	-0.310	-0.310	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.025	0.030	20.050	0.257	0.257	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.729	-0.840	22.518	-11.524	-11.524	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.851	-0.923	23.520	-12.395	-12.395	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.025	0.023	18.262	-0.601	-0.601	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.020	-0.010	19.413	-0.611	-0.611	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.029	-0.021	20.551	-0.224	-0.224	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.077	0.049	16.892	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	-0.005	14.208	-0.502	-0.502	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.039	16.347	-0.465	-0.465	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.029	-0.023	16.962	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.028	-0.003	14.291	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.047	-0.016	11.837	-0.212	-0.212	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.006	-0.006	12.418	0.052	0.052	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.862	0.936	14.630	13.137	13.137	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.002	10.697	0.176	0.176	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.066	-0.041	9.282	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.904	0.956	11.315	11.109	11.109	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.047	0.029	8.908	0.036	0.036	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.009	0.009	6.194	0.154	0.154	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.107	-0.057	9.392	0.593	0.593	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.074	-0.053	12.197	0.467	0.467	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.021	0.019	10.677	0.362	0.362	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.921	-0.972	11.863	-11.480	-11.480	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.036	0.010	5.891	-0.428	-0.428	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.039	-0.023	8.891	0.264	0.264	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.002	-0.010	6.114	-0.381	-0.381	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.892	0.935	7.330	14.562	14.562	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.777	-0.874	8.902	-21.734	-21.734	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.058	0.047	8.962	-1.373	-1.373	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.785	0.850	8.192	27.125	27.125	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.076	0.041	9.714	-1.168	-1.168	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.021	-0.025	5.196	0.918	0.918	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.019	-0.005	5.322	-3.902	-3.902	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.020	0.024	7.012	3.146	3.146	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.008	-0.004	4.947	-2.032	-2.032	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.019	0.001	6.798	2.689	2.689	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.006	0.006	7.966	-1.930	-1.930	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.980	-1.002	9.806	-19.178	-19.178	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.884	-0.937	13.017	-14.097	-14.097	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.119	-0.049	13.405	0.539	0.539	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.900	-0.929	12.563	-15.666	-15.666	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.021	-0.019	10.453	-1.645	-1.645	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.811	0.889	6.796	19.521	19.521	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.001	0.005	5.620	-1.695	-1.695	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.005	-0.016	2.111	-3.586	-0.365	5.209	-1.932	-6.499	0.011
163	A	168	ASP	-1	-0.924	-0.985	1.856	-36.270	-37.138	11.965	-4.815	-6.282	0.026
164	A	169	PHE	0	0.016	0.014	2.485	-5.966	-4.736	4.630	-0.052	-5.807	-0.013
165	A	170	GLY	0	0.035	0.003	2.644	-6.582	-4.538	0.813	-1.130	-1.726	-0.015
166	A	171	LEU	0	-0.025	-0.005	2.331	-0.529	0.778	1.197	-0.457	-2.047	0.002
167	A	172	ALA	0	-0.041	-0.021	5.522	0.972	0.972	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.768	0.875	8.816	14.006	14.006	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.070	0.033	8.748	0.617	0.617	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.008	-0.007	13.388	0.242	0.242	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.908	-0.970	15.398	-12.774	-12.774	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.844	-0.904	15.289	-11.291	-11.291	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.731	-0.781	12.457	-13.703	-13.703	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.047	-0.020	14.660	-0.623	-0.623	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.064	0.017	9.591	0.065	0.065	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.046	-0.032	11.013	-0.766	-0.766	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.058	-0.034	6.209	-1.181	-1.181	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.031	-0.014	10.143	1.189	1.189	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.011	0.007	11.241	-1.330	-1.330	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.038	0.001	10.901	-0.725	-0.725	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.867	0.931	13.312	15.857	15.857	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.029	-0.018	13.291	0.182	0.182	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.004	-0.041	12.645	0.036	0.036	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.848	0.949	12.603	16.587	16.587	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.048	0.028	16.429	0.433	0.433	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.010	0.013	18.455	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.776	-0.887	19.315	-11.719	-11.719	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.022	0.008	14.629	0.180	0.180	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.117	-0.022	18.438	-0.499	-0.499	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.058	-0.048	19.968	0.121	0.121	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.041	-0.026	21.008	0.123	0.123	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.023	0.037	22.621	0.354	0.354	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.038	-0.015	23.536	0.354	0.354	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.003	0.010	21.997	-0.390	-0.390	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.031	0.017	13.953	-0.266	-0.266	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.077	0.057	17.000	-0.243	-0.243	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.100	0.028	13.494	-0.277	-0.277	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.009	-0.022	14.150	-0.547	-0.547	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.053	-0.022	12.896	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.680	-0.832	10.315	-16.133	-16.133	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.016	0.015	13.236	-0.360	-0.360	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.007	0.015	16.414	0.321	0.321	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.026	-0.030	13.570	-0.076	-0.076	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.008	0.002	14.213	-0.541	-0.541	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.024	16.267	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.095	-0.047	18.065	0.208	0.208	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.009	13.767	-0.316	-0.316	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.005	0.011	16.710	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	-0.004	19.490	0.280	0.280	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.845	-0.886	14.108	-19.398	-19.398	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.040	-0.019	14.563	-0.148	-0.148	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.007	0.010	18.048	0.386	0.386	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.072	-0.033	21.230	0.369	0.369	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.012	0.003	18.340	0.267	0.267	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.885	0.940	17.926	11.764	11.764	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.030	0.020	15.500	0.075	0.075	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.003	0.009	17.987	0.673	0.673	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.003	-0.021	19.961	0.687	0.687	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.010	0.009	18.390	-0.436	-0.436	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.031	0.020	19.371	0.352	0.352	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.003	-0.020	19.563	-0.821	-0.821	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.903	-0.961	21.287	-12.000	-12.000	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.044	-0.006	20.455	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.016	0.019	24.289	0.149	0.149	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.857	-0.925	24.186	-11.648	-11.648	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.031	0.003	20.016	-0.096	-0.096	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.005	0.007	23.913	0.088	0.088	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.955	0.978	27.053	10.068	10.068	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.044	-0.027	23.022	0.316	0.316	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.010	22.829	0.094	0.094	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.014	-0.016	26.928	0.225	0.225	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.924	0.976	26.830	10.911	10.911	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.002	0.006	26.366	0.209	0.209	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.013	-0.013	26.591	0.257	0.257	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.011	0.017	30.007	0.258	0.258	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.023	-0.010	31.623	-0.179	-0.179	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	0.010	30.856	0.152	0.152	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.033	0.013	32.999	0.173	0.173	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.036	-0.011	34.944	-0.108	-0.108	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.957	-0.974	33.798	-7.352	-7.352	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.028	0.010	27.594	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.017	0.001	30.988	-0.112	-0.112	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.885	0.940	33.267	7.136	7.136	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.751	0.851	27.948	8.736	8.736	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.009	0.030	28.337	-0.213	-0.213	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.046	0.014	28.475	0.161	0.161	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.010	0.000	28.994	0.309	0.309	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.885	-0.956	30.972	-7.525	-7.525	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.007	0.003	31.039	0.012	0.012	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.007	-0.007	28.783	-0.085	-0.085	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.931	0.970	30.669	7.869	7.869	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.014	0.013	33.470	0.106	0.106	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.006	-0.001	30.212	0.098	0.098	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.038	-0.015	29.795	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.035	-0.021	33.379	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.043	-0.009	36.453	0.265	0.265	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.059	-0.027	31.826	0.038	0.038	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	0.003	36.326	0.107	0.107	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.025	-0.001	37.144	-0.335	-0.335	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.011	0.010	33.089	0.135	0.135	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.008	0.007	36.252	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.927	0.976	30.576	9.065	9.065	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.047	-0.011	29.556	0.235	0.235	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.003	33.814	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.061	0.011	26.809	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.036	0.020	30.286	-0.255	-0.255	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.024	-0.018	32.355	0.014	0.014	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.051	-0.011	26.669	-0.068	-0.068	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.017	23.833	-0.380	-0.380	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.004	-0.007	27.713	0.235	0.235	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.017	-0.009	28.939	-0.224	-0.224	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.021	0.029	27.241	-0.134	-0.134	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.036	-0.063	28.631	0.654	0.654	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.038	0.008	29.970	-0.168	-0.168	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.011	29.056	0.014	0.014	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.088	0.039	26.059	-0.128	-0.128	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.059	-0.026	26.583	-0.213	-0.213	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.809	-0.871	28.476	-9.209	-9.209	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.001	0.008	21.777	0.043	0.043	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.030	0.000	22.702	-0.176	-0.176	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.962	-0.990	24.989	-9.308	-9.308	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.821	0.872	25.065	9.359	9.359	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.012	0.012	18.579	-0.146	-0.146	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.017	21.389	-0.167	-0.167	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.009	0.008	23.701	0.337	0.337	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.000	-0.026	23.972	-0.245	-0.245	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.903	24.509	-9.151	-9.151	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.063	0.025	20.868	0.084	0.084	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.828	-0.907	22.293	-9.278	-9.278	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.864	0.921	24.674	8.495	8.495	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.739	0.860	18.699	11.618	11.618	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.006	0.019	20.927	0.099	0.099	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.031	-0.004	18.474	-0.441	-0.441	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.077	0.027	15.047	0.092	0.092	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.019	0.005	17.162	0.041	0.041	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.012	-0.015	19.554	0.032	0.032	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.023	-0.015	19.471	0.196	0.196	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	-0.001	17.197	-0.039	-0.039	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.027	0.035	21.254	0.100	0.100	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.093	-0.034	24.255	0.177	0.177	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.038	0.002	26.115	-0.121	-0.121	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.077	23.397	-0.122	-0.122	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.009	20.752	-0.339	-0.339	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.033	0.017	25.102	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.072	-0.033	26.918	0.319	0.319	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.047	-0.044	22.236	-0.171	-0.171	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.106	-0.028	22.827	0.197	0.197	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.830	-0.924	23.119	-9.431	-9.431	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.072	-0.038	22.818	-0.216	-0.216	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.981	-0.978	23.219	-8.967	-8.967	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.894	-0.939	19.976	-11.596	-11.596	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.786	-0.889	18.018	-11.439	-11.439	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.011	0.001	15.584	0.215	0.215	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.017	-0.019	15.247	-0.338	-0.338	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.005	12.018	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.932	-0.958	14.048	-10.855	-10.855	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.019	-0.026	14.036	-0.413	-0.413	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.014	0.018	7.111	-0.355	-0.355	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.847	-0.905	12.498	-10.978	-10.978	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.011	-0.012	10.187	-1.048	-1.048	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.040	-0.034	12.244	0.135	0.135	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.025	-0.033	8.450	0.383	0.383	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.702	-0.837	9.045	-15.151	-15.151	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.072	-0.014	13.263	0.170	0.170	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.897	0.964	16.196	10.737	10.737	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.904	-0.946	17.086	-11.129	-11.129	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.016	17.004	0.369	0.369	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.003	-0.009	19.737	-0.276	-0.276	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.007	-0.013	18.314	-0.287	-0.287	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.955	18.510	-11.259	-11.259	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.883	-0.942	19.955	-9.975	-9.975	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.011	-0.006	13.645	-0.391	-0.391	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.975	15.062	11.649	11.649	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.009	-0.013	16.542	-0.379	-0.379	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.058	0.044	14.891	-0.109	-0.109	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.056	-0.047	11.014	-0.669	-0.669	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	-0.010	13.381	-0.418	-0.418	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.873	-0.929	15.860	-11.179	-11.179	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.937	11.254	-13.715	-13.715	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.036	-0.031	10.928	-0.420	-0.420	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.048	-0.019	13.152	0.063	0.063	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.055	-0.021	15.640	0.227	0.227	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.031	-0.015	10.662	-0.035	-0.035	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.029	0.000	14.132	0.396	0.396	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.047	13.269	-0.400	-0.400	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.906	-0.942	12.368	-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:1353:NQB)