FMO DATABASE

FMODB ID: XM7ZX

Calculation Name: 4AA5-A-Xray12

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: 2017-08-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5794279.310433
FMO2-HF: Nuclear repulsion	5653976.895084
FMO2-HF: Total energy	-140302.415349
FMO2-MP2: Total energy	-140712.090482

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.
-257.429	-213.163	70.255	-33.967	-80.558	0.092

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.
-257.429	-213.163	70.255	-33.967	-80.558	-0.092

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 : 0.910 / 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	0.875	0.914	16.331	12.199	12.199	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.092	0.059	19.272	0.166	0.166	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.036	0.027	13.450	-0.402	-0.402	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.094	-0.050	14.522	0.765	0.765	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.922	0.954	16.291	11.963	11.963	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.046	0.014	15.279	0.368	0.368	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.969	-0.967	15.804	-16.086	-16.086	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.003	-0.006	11.843	-0.427	-0.427	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.066	-0.035	11.263	-1.680	-1.680	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.986	0.990	11.168	22.434	22.434	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.022	0.023	12.771	1.108	1.108	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.071	0.024	15.699	-0.359	-0.359	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.012	0.004	6.596	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.861	-0.943	12.928	-12.777	-12.777	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.011	-0.004	10.166	-0.451	-0.451	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	-0.004	11.667	0.842	0.842	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.884	-0.952	14.078	-12.632	-12.632	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.851	0.936	12.864	15.764	15.764	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.054	-0.030	9.933	-0.457	-0.457	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.000	-0.004	12.833	0.142	0.142	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.028	-0.030	13.287	-0.560	-0.560	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.021	0.023	10.175	-1.261	-1.261	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.015	-0.008	9.140	0.634	0.634	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	-0.004	7.546	-2.724	-2.724	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.049	0.034	2.669	-1.928	0.688	0.404	-0.743	-2.276	0.001
26	A	31	GLY	0	-0.032	-0.006	1.858	-36.956	-36.107	7.488	-4.617	-3.721	-0.056
27	A	32	SER	0	-0.045	-0.039	2.940	2.233	3.958	0.493	-0.611	-1.607	-0.007
28	A	33	GLY	0	0.093	0.050	2.528	-20.247	-17.311	4.148	-2.362	-4.722	-0.021
29	A	34	ALA	0	0.012	0.009	3.651	-0.897	-0.384	0.019	-0.018	-0.514	0.001
30	A	35	TYR	0	0.018	0.000	6.006	1.125	1.125	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.057	0.019	7.159	1.777	1.777	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.060	-0.016	5.775	-2.829	-2.829	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.042	0.019	2.567	-1.591	2.566	2.892	-1.619	-5.430	0.019
34	A	39	CYS	0	-0.069	-0.008	5.089	-3.453	-3.240	-0.001	-0.017	-0.195	0.000
35	A	40	ALA	0	0.032	0.023	6.032	0.359	0.359	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.005	-0.009	7.201	1.295	1.295	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.013	-0.009	9.863	-0.232	-0.232	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.725	-0.864	10.788	-15.884	-15.884	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.048	12.688	0.697	0.697	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.901	0.966	15.447	13.320	13.320	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.004	-0.015	12.975	0.391	0.391	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.022	15.826	0.307	0.307	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.021	10.844	-0.332	-0.332	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.940	0.964	8.128	19.635	19.635	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.021	0.004	6.256	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.003	0.009	2.456	-2.644	-0.758	2.494	-1.201	-3.180	0.007
47	A	52	VAL	0	-0.003	-0.006	3.203	-2.099	-0.837	0.164	-0.475	-0.950	-0.004
48	A	53	LYS	1	0.815	0.876	2.290	19.663	24.208	4.723	-2.662	-6.607	0.023
49	A	54	LYS	1	0.854	0.943	3.658	19.442	19.586	0.012	0.071	-0.227	0.000
50	A	55	LEU	0	-0.008	-0.004	5.759	-0.536	-0.536	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.042	-0.029	8.353	1.120	1.120	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.912	0.954	11.808	16.802	16.802	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.062	0.057	10.825	0.310	0.310	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.016	12.713	0.230	0.230	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.016	0.001	16.091	0.811	0.811	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	-0.002	16.971	0.391	0.391	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.092	0.042	16.719	-0.464	-0.464	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.009	0.013	13.294	-0.386	-0.386	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.139	-0.098	12.410	-0.922	-0.922	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.071	0.051	11.741	-0.789	-0.789	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.889	0.966	11.560	12.319	12.319	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.852	0.940	8.188	18.728	18.728	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.043	-0.033	7.342	-1.868	-1.868	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.009	0.021	8.110	-0.797	-0.797	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.806	0.886	5.072	16.218	16.218	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.805	-0.884	2.073	-46.920	-43.853	6.533	-3.593	-6.008	-0.044
67	A	72	LEU	0	-0.009	-0.002	3.521	-2.052	-1.454	0.020	-0.241	-0.377	-0.002
68	A	73	ARG	1	0.861	0.917	6.089	13.994	13.994	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.033	-0.009	2.233	-0.421	0.185	1.771	-0.476	-1.902	-0.002
70	A	75	LEU	0	-0.021	-0.015	1.978	-1.032	-1.570	7.771	-1.583	-5.651	0.006
71	A	76	LYS	1	0.822	0.911	4.186	15.259	15.375	0.002	-0.032	-0.085	0.000
72	A	77	HIS	0	-0.058	-0.025	7.269	0.685	0.685	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.082	-0.004	4.677	0.580	0.723	-0.001	-0.004	-0.139	0.000
74	A	79	LYS	1	0.956	0.976	7.838	13.036	13.036	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.080	0.034	9.810	0.144	0.144	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.848	-0.911	9.960	-14.086	-14.086	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.039	-0.021	10.819	-0.211	-0.211	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.010	-0.009	5.368	-0.524	-0.524	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.083	-0.009	2.437	-3.400	-1.071	2.108	-1.045	-3.393	0.012
80	A	85	GLY	0	0.086	0.029	4.535	0.235	0.494	-0.001	-0.019	-0.240	0.000
81	A	86	LEU	0	-0.096	-0.046	5.132	-1.953	-1.953	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.007	-0.005	7.172	1.339	1.339	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.849	-0.925	7.500	-15.387	-15.387	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.008	6.837	-2.172	-2.172	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.002	0.006	8.351	1.310	1.310	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.006	-0.037	10.330	-0.635	-0.635	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.025	-0.005	13.112	0.364	0.364	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.007	0.019	16.062	0.581	0.581	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.946	0.963	18.175	10.302	10.302	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.026	-0.007	20.901	0.366	0.366	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.069	0.026	19.404	-0.383	-0.383	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.948	-0.977	20.711	-9.664	-9.664	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.943	-0.962	20.811	-11.029	-11.029	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.029	-0.011	12.791	-0.579	-0.579	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.043	-0.036	16.425	0.195	0.195	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.930	-0.964	12.526	-16.786	-16.786	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.029	0.012	7.576	0.555	0.555	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.023	0.016	6.725	-1.267	-1.267	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.006	2.586	-0.567	0.858	0.575	-0.379	-1.622	-0.002
100	A	105	VAL	0	0.010	0.009	2.861	-5.496	-3.784	0.278	-0.835	-1.155	-0.010
101	A	106	THR	0	0.046	0.015	2.351	-9.024	-5.265	3.582	-2.054	-5.287	-0.022
102	A	107	HIS	0	0.085	0.032	4.481	-0.233	0.078	-0.001	-0.012	-0.298	0.000
103	A	108	LEU	0	-0.046	-0.013	2.453	-3.262	-1.744	0.458	-0.417	-1.558	0.001
104	A	109	MET	0	0.000	-0.004	3.588	0.250	0.712	0.002	-0.073	-0.391	0.000
105	A	110	GLY	0	0.004	0.000	3.891	1.834	1.972	0.000	-0.014	-0.123	0.000
106	A	111	ALA	0	-0.013	0.004	5.199	-1.780	-1.780	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.846	-0.930	3.410	-56.386	-55.361	0.019	-0.432	-0.612	-0.003
108	A	113	LEU	0	0.040	0.005	6.479	1.827	1.827	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.095	-0.034	5.342	6.176	6.176	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.056	-0.026	4.725	-1.038	-0.897	-0.001	-0.001	-0.139	0.000
111	A	116	ILE	0	-0.005	0.003	8.230	2.168	2.168	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.005	0.030	11.541	2.032	2.032	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.963	0.969	11.972	21.041	21.041	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.046	-0.025	15.778	0.498	0.498	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.008	0.006	15.554	0.015	0.015	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.940	0.958	19.696	11.679	11.679	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.081	0.058	15.605	-0.125	-0.125	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.025	-0.018	20.127	0.551	0.551	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.732	-0.853	22.538	-11.536	-11.536	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.837	-0.915	23.534	-12.385	-12.385	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.010	0.013	18.279	-0.526	-0.526	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.007	19.417	-0.612	-0.612	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.033	-0.020	20.553	-0.204	-0.204	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.078	0.047	16.903	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.003	-0.005	14.237	-0.471	-0.471	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.023	-0.034	16.347	-0.466	-0.466	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.020	16.937	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.025	-0.002	14.274	-0.158	-0.158	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.012	11.824	-0.209	-0.209	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.008	12.392	0.049	0.049	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.869	0.943	14.604	13.114	13.114	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.021	0.002	10.650	0.175	0.175	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.069	-0.042	9.279	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.909	0.959	11.292	11.098	11.098	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.046	0.028	8.889	0.027	0.027	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.010	0.014	6.181	0.166	0.166	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.103	-0.058	9.370	0.591	0.591	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.070	-0.055	12.185	0.458	0.458	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.015	0.018	10.653	0.365	0.365	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.923	-0.974	11.777	-11.462	-11.462	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.035	0.009	5.906	-0.433	-0.433	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.037	-0.022	8.822	0.278	0.278	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.021	-0.018	6.010	-0.422	-0.422	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.892	0.935	7.343	14.535	14.535	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.788	-0.888	8.936	-21.731	-21.731	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.055	0.047	8.952	-1.376	-1.376	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.796	0.868	8.181	27.247	27.247	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.079	0.043	9.743	-1.168	-1.168	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.020	-0.025	5.199	0.785	0.785	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.020	-0.005	5.324	-4.049	-4.049	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.022	0.024	7.031	3.333	3.333	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.005	-0.003	4.945	-2.060	-2.060	0.000	0.000	0.000	0.000
153	A	158	VAL	0	0.022	0.001	6.804	2.723	2.723	0.000	0.000	0.000	0.000
154	A	159	ASN	0	0.008	0.008	7.981	-1.921	-1.921	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.996	-1.015	9.823	-19.133	-19.133	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.936	13.034	-14.074	-14.074	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.127	-0.050	13.499	0.638	0.638	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.892	-0.929	12.587	-15.637	-15.637	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.028	-0.021	10.466	-1.642	-1.642	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.832	0.909	6.884	19.463	19.463	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.001	0.007	5.608	-1.699	-1.699	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.009	-0.014	2.121	-3.662	-0.315	5.040	-1.913	-6.474	0.012
163	A	168	ASP	-1	-0.918	-0.986	1.818	-36.457	-37.904	12.483	-4.912	-6.123	0.025
164	A	169	PHE	0	0.025	0.022	2.403	-5.831	-4.596	4.772	-0.146	-5.862	-0.014
165	A	170	GLY	0	0.036	0.003	2.678	-6.059	-4.107	0.752	-1.056	-1.648	-0.014
166	A	171	LEU	0	-0.042	-0.013	2.277	-0.374	0.888	1.257	-0.476	-2.042	0.002
167	A	172	ALA	0	-0.034	-0.024	5.556	0.864	0.864	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.835	0.960	8.848	14.039	14.039	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.063	0.024	9.145	0.516	0.516	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.056	-0.055	13.488	0.384	0.384	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.966	-0.999	16.602	-11.123	-11.123	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.873	-0.930	18.194	-10.917	-10.917	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.831	-0.908	13.262	-13.496	-13.496	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.061	-0.032	15.053	-0.568	-0.568	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.067	0.019	9.860	0.182	0.182	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.004	-0.010	11.278	-0.543	-0.543	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.065	-0.034	6.200	-1.229	-1.229	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.034	-0.016	10.135	1.183	1.183	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.005	0.005	11.253	-1.338	-1.338	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.035	-0.006	10.909	-0.697	-0.697	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.866	0.930	13.324	15.848	15.848	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.033	-0.020	13.317	0.150	0.150	0.000	0.000	0.000	0.000
183	A	188	TYR	0	0.005	-0.039	12.661	0.073	0.073	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.852	0.950	12.662	16.571	16.571	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.044	0.028	16.457	0.418	0.418	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.006	0.008	18.471	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.775	-0.891	19.329	-11.728	-11.728	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.017	0.009	14.673	0.165	0.165	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.119	-0.023	18.477	-0.500	-0.500	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.052	-0.046	20.003	0.115	0.115	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.024	-0.015	21.052	0.130	0.130	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.019	0.030	22.665	0.354	0.354	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.040	-0.014	23.552	0.353	0.353	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.003	0.014	21.997	-0.380	-0.380	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.009	13.979	-0.253	-0.253	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.073	0.061	17.018	-0.231	-0.231	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.096	0.027	13.498	-0.265	-0.265	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.014	-0.033	14.151	-0.526	-0.526	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.043	-0.018	12.917	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.679	-0.835	10.316	-16.095	-16.095	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.016	0.015	13.239	-0.366	-0.366	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.009	0.017	16.411	0.357	0.357	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.032	-0.035	13.596	-0.074	-0.074	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.001	14.192	-0.538	-0.538	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.048	0.023	16.260	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.098	-0.048	18.072	0.205	0.205	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.011	13.760	-0.303	-0.303	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.003	0.012	16.725	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.001	-0.007	19.506	0.273	0.273	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.842	-0.884	14.118	-19.411	-19.411	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.039	-0.018	14.599	-0.140	-0.140	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.017	0.005	18.070	0.391	0.391	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.074	-0.035	21.316	0.352	0.352	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.005	0.014	18.360	0.291	0.291	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.893	0.946	17.942	11.813	11.813	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.032	0.021	15.451	0.071	0.071	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.013	0.002	18.001	0.677	0.677	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.005	-0.020	20.041	0.674	0.674	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.020	0.011	18.423	-0.429	-0.429	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.029	0.019	19.390	0.357	0.357	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.006	-0.019	19.583	-0.816	-0.816	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.900	-0.961	21.309	-12.011	-12.011	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.046	-0.004	20.504	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.015	0.017	24.303	0.159	0.159	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.856	-0.925	24.208	-11.652	-11.652	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.030	0.002	20.027	-0.103	-0.103	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.005	0.008	23.928	0.081	0.081	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.954	0.977	27.065	10.083	10.083	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.044	-0.026	23.059	0.317	0.317	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.005	0.008	22.875	0.108	0.108	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.014	-0.015	26.937	0.223	0.223	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.929	0.980	26.858	10.917	10.917	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.008	0.004	26.397	0.205	0.205	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.010	-0.014	26.614	0.269	0.269	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.015	0.021	30.014	0.260	0.260	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.024	-0.010	31.634	-0.186	-0.186	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	0.007	30.852	0.155	0.155	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.032	0.013	33.012	0.173	0.173	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.033	-0.010	34.958	-0.107	-0.107	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.960	-0.978	33.820	-7.353	-7.353	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.028	0.010	27.640	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.016	-0.001	31.004	-0.110	-0.110	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.889	0.944	33.287	7.138	7.138	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.755	0.860	28.007	8.724	8.724	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.009	0.031	28.385	-0.206	-0.206	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.049	0.015	28.469	0.161	0.161	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.004	0.002	29.045	0.312	0.312	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.886	-0.956	31.001	-7.520	-7.520	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.009	0.002	31.090	0.010	0.010	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.010	-0.003	28.825	-0.087	-0.087	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.926	0.969	30.698	7.870	7.870	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.013	0.012	33.495	0.111	0.111	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.003	0.001	30.254	0.021	0.021	0.000	0.000	0.000	0.000
254	A	259	ILE	0	-0.037	-0.017	29.759	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.034	-0.021	33.401	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.040	-0.008	36.501	0.267	0.267	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.064	-0.024	31.865	0.028	0.028	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.010	-0.002	36.342	0.109	0.109	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.023	-0.004	37.159	-0.330	-0.330	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.001	0.016	33.119	0.139	0.139	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.001	0.004	36.263	0.006	0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.930	0.981	30.597	9.062	9.062	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.048	-0.013	29.566	0.237	0.237	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.007	-0.001	33.815	0.016	0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.059	0.010	26.815	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.035	0.019	30.306	-0.256	-0.256	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.030	-0.020	32.377	0.027	0.027	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.050	-0.011	26.702	-0.063	-0.063	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.032	-0.013	23.858	-0.367	-0.367	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.006	-0.005	27.735	0.244	0.244	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.019	-0.012	28.962	-0.222	-0.222	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.020	0.032	27.274	-0.134	-0.134	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.027	-0.046	28.584	0.667	0.667	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.035	0.005	29.988	-0.172	-0.172	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.006	0.011	29.054	0.017	0.017	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.083	0.039	26.080	-0.131	-0.131	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.057	-0.029	26.569	-0.207	-0.207	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.835	-0.916	28.466	-9.220	-9.220	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.001	0.007	21.765	0.046	0.046	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	0.001	22.701	-0.184	-0.184	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.966	-0.993	24.981	-9.310	-9.310	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.855	0.922	25.060	9.357	9.357	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.012	0.013	18.615	-0.137	-0.137	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.037	-0.014	21.426	-0.155	-0.155	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.006	0.008	23.703	0.346	0.346	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.002	-0.027	23.978	-0.240	-0.240	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.859	-0.912	24.520	-9.151	-9.151	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.061	0.025	20.881	0.082	0.082	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.821	-0.905	22.297	-9.271	-9.271	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.865	0.921	24.678	8.495	8.495	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.746	0.869	18.765	11.603	11.603	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.008	0.018	20.916	0.100	0.100	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.033	-0.003	18.449	-0.445	-0.445	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.075	0.027	15.045	0.087	0.087	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.017	0.004	17.144	0.037	0.037	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.015	-0.017	19.532	0.035	0.035	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.022	-0.017	19.466	0.191	0.191	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.009	0.000	17.181	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.025	0.034	21.228	0.096	0.096	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.097	-0.037	24.239	0.189	0.189	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.035	-0.001	26.092	-0.123	-0.123	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.094	-0.072	23.388	-0.116	-0.116	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.008	20.735	-0.326	-0.326	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.028	0.015	25.073	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.071	-0.033	26.937	0.317	0.317	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.050	-0.045	22.243	-0.165	-0.165	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.103	-0.032	22.802	0.206	0.206	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.829	-0.922	23.097	-9.426	-9.426	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.073	-0.040	22.787	-0.217	-0.217	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.978	23.187	-8.958	-8.958	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.894	-0.939	19.953	-11.576	-11.576	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.788	-0.891	17.993	-11.430	-11.430	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.009	-0.001	15.563	0.212	0.212	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.020	-0.020	15.226	-0.334	-0.334	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.011	-0.005	11.988	-0.011	-0.011	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.929	-0.956	14.019	-10.830	-10.830	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.026	13.929	-0.419	-0.419	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.005	0.015	7.113	-0.282	-0.282	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.846	-0.907	12.405	-10.953	-10.953	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.011	-0.013	10.143	-1.033	-1.033	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.031	12.194	0.132	0.132	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.026	-0.032	8.444	0.382	0.382	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.695	-0.836	9.045	-15.078	-15.078	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.075	-0.018	13.261	0.155	0.155	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.906	0.967	16.208	10.701	10.701	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.896	-0.943	17.108	-11.113	-11.113	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.031	-0.017	17.001	0.353	0.353	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.007	-0.007	19.779	-0.269	-0.269	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.006	-0.014	18.287	-0.291	-0.291	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.956	18.556	-11.247	-11.247	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.868	-0.933	19.979	-9.943	-9.943	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.010	13.632	-0.410	-0.410	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.899	0.980	15.040	11.629	11.629	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.011	-0.004	16.529	-0.193	-0.193	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.022	0.027	14.861	-0.107	-0.107	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.052	-0.046	11.011	-0.643	-0.643	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	-0.008	13.365	-0.445	-0.445	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.874	-0.931	15.878	-11.131	-11.131	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.924	-0.970	11.231	-13.647	-13.647	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.036	-0.032	10.955	-0.423	-0.423	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.044	-0.016	13.170	0.050	0.050	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.054	-0.021	15.608	0.219	0.219	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.030	-0.013	10.653	-0.040	-0.040	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.025	0.000	14.147	0.400	0.400	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.078	-0.048	13.279	-0.400	-0.400	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.907	-0.942	12.404	-12.745	-12.745	0.000	0.000	0.000	0.000

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