FMO DATABASE

FMODB ID: PZ3NX

Calculation Name: 3DT1-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide

ligand 3-letter code: P40

PDB ID: 3DT1

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	P40=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5778280.716754
FMO2-HF: Nuclear repulsion	5637940.061112
FMO2-HF: Total energy	-140340.655642
FMO2-MP2: Total energy	-140750.744265

3D Structure

Snapshot

Ligand structure

P40

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.
-245.980	-204.661	74.000	-34.303	-81.014	0.058

Interactive mode: IFIE and PIEDA for fragment #347(A:361:P40)

Summations of interaction energy for fragment #347(A:361:P40)

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.
-245.98	-204.661	74	-34.303	-81.014	-0.058

Interaction energy analysis for fragmet #347(A:361:P40)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.943 / q_NPA : 0.990

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	0.850	0.905	15.845	12.500	12.500	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.038	0.042	18.798	0.157	0.157	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.073	0.027	13.540	-0.371	-0.371	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.014	0.005	15.072	0.714	0.714	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.962	0.974	16.387	12.211	12.211	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.040	0.012	14.813	0.096	0.096	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.954	-0.968	15.671	-15.794	-15.794	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.034	0.004	11.480	-0.430	-0.430	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.015	0.011	9.393	0.031	0.031	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.946	0.976	13.313	15.619	15.619	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.028	-0.012	11.947	1.031	1.031	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.018	0.001	14.670	-0.337	-0.337	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.005	-0.008	6.393	-0.454	-0.454	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.928	-0.970	13.083	-12.822	-12.822	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.006	0.006	10.251	-0.398	-0.398	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.034	-0.019	11.564	0.804	0.804	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.855	-0.947	14.089	-13.207	-13.207	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.801	0.917	12.629	17.082	17.082	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.067	-0.068	9.478	-0.667	-0.667	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.011	-0.009	12.578	0.451	0.451	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.032	-0.031	12.572	-0.873	-0.873	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.020	9.883	-1.896	-1.896	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.020	0.005	7.413	2.124	2.124	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.040	-0.022	7.438	-3.202	-3.202	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.028	-0.006	2.911	-4.026	-2.311	0.199	-0.328	-1.586	-0.001
26	A	31	GLY	0	0.010	0.002	3.058	-8.912	-7.457	0.128	-0.723	-0.862	-0.007
27	A	32	SER	0	-0.041	-0.023	5.675	3.223	3.223	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.073	0.041	6.748	-1.155	-1.155	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.019	-0.017	9.331	0.635	0.635	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.006	0.007	4.590	0.546	0.904	-0.001	-0.015	-0.342	0.000
31	A	36	GLY	0	0.055	0.015	7.908	0.480	0.480	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.073	-0.020	7.139	-0.968	-0.968	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.017	0.007	2.554	-2.172	0.306	1.516	-1.014	-2.979	0.011
34	A	39	CYS	0	-0.032	-0.009	5.084	-0.951	-0.951	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.011	0.027	4.499	-0.392	-0.240	-0.001	-0.012	-0.139	0.000
36	A	41	ALA	0	0.004	-0.005	6.353	2.283	2.283	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.047	-0.016	9.469	-1.094	-1.094	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.669	-0.801	10.627	-17.094	-17.094	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.037	-0.019	12.583	0.901	0.901	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.881	0.953	14.698	13.901	13.901	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.005	-0.038	12.642	0.358	0.358	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.022	-0.006	15.346	0.127	0.127	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.043	0.030	9.922	-0.753	-0.753	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.914	0.960	7.294	29.309	29.309	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.017	0.003	6.374	-0.883	-0.883	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.021	-0.014	2.205	-3.093	-1.588	2.134	-0.941	-2.698	0.005
47	A	52	VAL	0	0.006	0.006	3.096	-1.122	0.370	0.473	-0.631	-1.334	-0.006
48	A	53	LYS	1	0.903	0.968	2.022	20.976	21.917	11.793	-3.806	-8.928	0.039
49	A	54	LYS	1	0.833	0.957	3.214	18.226	17.945	0.049	0.519	-0.287	0.000
50	A	55	LEU	0	0.000	-0.003	5.796	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.029	-0.030	8.409	0.592	0.592	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.867	0.940	11.881	13.936	13.936	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.058	0.037	10.951	0.236	0.236	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.069	0.019	12.641	0.210	0.210	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.043	0.028	15.106	0.972	0.972	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.031	-0.015	17.025	0.213	0.213	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.100	0.057	16.610	-0.471	-0.471	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.002	0.003	13.611	-0.376	-0.376	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.073	-0.033	12.265	-0.920	-0.920	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.038	0.018	11.822	-0.615	-0.615	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.860	0.946	11.755	10.955	10.955	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.936	0.969	5.249	19.122	19.122	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.039	-0.035	7.351	-1.552	-1.552	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.012	0.030	8.254	-0.763	-0.763	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.818	0.879	5.447	13.956	13.956	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.850	-0.942	2.214	-41.615	-37.006	3.636	-3.124	-5.121	-0.040
67	A	72	LEU	0	-0.001	0.015	3.599	-2.175	-1.612	0.014	-0.237	-0.340	-0.002
68	A	73	ARG	1	0.888	0.937	6.195	13.211	13.211	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.036	-0.009	2.548	-0.737	0.173	0.624	-0.269	-1.264	-0.002
70	A	75	LEU	0	-0.009	-0.013	2.049	-2.612	-1.046	5.061	-1.310	-5.317	-0.003
71	A	76	LYS	1	0.833	0.918	4.321	14.792	14.883	0.001	-0.031	-0.060	0.000
72	A	77	HIS	0	-0.071	-0.031	7.238	0.541	0.541	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.048	0.003	5.360	0.796	0.796	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.941	0.964	8.023	13.665	13.665	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.059	0.036	9.959	0.153	0.153	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.818	-0.904	10.312	-16.387	-16.387	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.017	0.014	10.449	-0.468	-0.468	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.020	0.003	5.603	-0.428	-0.428	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.078	-0.013	2.446	-4.644	-1.219	1.221	-1.101	-3.546	0.007
80	A	85	GLY	0	0.078	0.032	4.592	0.852	1.099	-0.001	-0.016	-0.231	0.000
81	A	86	LEU	0	-0.077	-0.042	4.883	-2.213	-2.213	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.010	0.002	6.470	1.283	1.283	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.816	-0.884	7.037	-16.199	-16.199	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.020	0.000	6.642	-2.036	-2.036	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.002	0.011	8.251	1.305	1.305	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.006	-0.019	10.235	-0.530	-0.530	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.003	12.969	0.351	0.351	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.052	0.006	15.946	0.545	0.545	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.937	0.950	18.137	10.252	10.252	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.024	0.004	20.728	0.308	0.308	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.024	0.013	19.494	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.962	20.890	-9.708	-9.708	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.893	-0.939	20.848	-10.693	-10.693	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.102	-0.053	12.913	-0.466	-0.466	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.032	-0.026	16.234	0.272	0.272	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.890	-0.949	12.121	-15.695	-15.695	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	-0.004	7.357	0.420	0.420	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.013	0.006	6.757	-0.917	-0.917	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.000	-0.002	2.280	-0.793	0.495	1.041	-0.516	-1.814	-0.002
100	A	105	VAL	0	-0.004	-0.006	2.604	-6.289	-4.364	0.836	-1.164	-1.597	-0.015
101	A	106	THR	0	0.016	0.001	2.101	-0.235	-2.030	9.527	-1.900	-5.832	-0.008
102	A	107	HIS	0	0.107	0.046	4.257	-0.841	-0.301	0.000	-0.034	-0.506	0.000
103	A	108	LEU	0	-0.064	-0.041	2.509	-12.575	-8.091	2.624	-2.422	-4.685	0.000
104	A	109	MET	0	0.031	0.026	2.234	-2.465	-1.073	4.677	-1.942	-4.127	0.020
105	A	110	GLY	0	0.023	0.003	2.332	-20.975	-17.232	2.009	-2.460	-3.292	-0.030
106	A	111	ALA	0	-0.092	-0.054	2.361	-21.458	-18.930	3.688	-2.724	-3.492	-0.027
107	A	112	ASP	-1	-0.766	-0.875	3.327	-38.886	-38.261	0.016	0.390	-1.031	-0.002
108	A	113	LEU	0	0.051	0.007	4.860	1.008	1.078	-0.001	-0.003	-0.065	0.000
109	A	114	ASN	0	-0.084	-0.039	5.670	5.284	5.284	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.045	-0.059	2.954	-8.394	-6.338	0.288	-0.993	-1.350	-0.011
111	A	116	ILE	0	0.070	0.050	6.406	2.368	2.368	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.039	0.026	8.724	1.963	1.963	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.850	0.932	6.717	30.015	30.015	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.057	-0.015	9.019	0.699	0.699	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.015	0.012	11.844	0.803	0.803	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.946	0.980	14.822	12.981	12.981	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.006	0.005	13.465	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.004	-0.010	17.558	0.769	0.769	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.802	-0.916	20.376	-12.254	-12.254	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.831	-0.915	21.660	-13.458	-13.458	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.076	0.045	16.703	-0.425	-0.425	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.015	-0.008	17.753	-0.630	-0.630	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.022	-0.006	18.934	-0.182	-0.182	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.098	0.048	15.135	0.115	0.115	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.021	-0.014	12.426	-0.606	-0.606	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.038	-0.030	15.547	-0.306	-0.306	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.000	0.004	17.342	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.005	-0.006	13.600	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.004	12.134	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.016	-0.011	12.922	0.409	0.409	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.878	0.961	15.238	14.899	14.899	0.000	0.000	0.000	0.000
132	A	137	GLY	0	-0.004	-0.013	11.063	0.220	0.220	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.029	9.889	0.362	0.362	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.880	0.955	11.770	11.707	11.707	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.032	0.021	9.611	0.162	0.162	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.014	-0.011	6.208	0.182	0.182	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.110	-0.073	9.863	0.512	0.512	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.048	0.006	12.651	0.437	0.437	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	0.011	11.098	0.340	0.340	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.925	-0.964	12.161	-10.855	-10.855	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.055	-0.021	6.810	-0.210	-0.210	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.053	-0.037	9.937	0.047	0.047	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.016	-0.031	5.766	-0.170	-0.170	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.844	0.909	7.957	12.965	12.965	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.925	-0.979	8.883	-16.437	-16.437	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.043	0.058	9.068	-0.708	-0.708	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.863	0.941	10.479	18.954	18.954	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.062	0.018	10.031	-0.906	-0.906	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.044	-0.015	6.821	-1.403	-1.403	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.005	0.002	6.590	-1.697	-1.697	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.001	0.009	7.144	1.430	1.430	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.003	0.006	4.211	-3.534	-3.122	0.004	-0.062	-0.353	0.000
153	A	158	VAL	0	0.039	0.006	5.706	4.042	4.042	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.039	-0.039	5.733	-6.647	-6.647	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.916	-0.967	7.873	-24.930	-24.930	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.865	-0.919	10.552	-20.627	-20.627	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.106	-0.047	11.812	1.375	1.375	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.872	-0.906	10.879	-19.353	-19.353	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.057	-0.034	9.140	-2.884	-2.884	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.823	0.895	5.508	24.841	24.841	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.032	-0.016	5.804	-1.429	-1.429	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.017	-0.017	2.540	-4.234	0.266	1.096	-1.355	-4.241	0.011
163	A	168	ASP	-1	-0.942	-0.987	1.800	-29.418	-32.261	14.465	-5.595	-6.028	0.024
164	A	169	PHE	0	0.055	0.025	1.738	-2.419	-2.935	5.111	0.452	-5.046	-0.017
165	A	170	GLY	0	0.037	0.009	3.271	-2.814	-1.800	0.062	-0.420	-0.656	-0.004
166	A	171	LEU	0	-0.043	-0.023	2.150	-0.740	-0.070	1.711	-0.516	-1.865	0.002
167	A	172	ALA	0	-0.041	-0.027	5.688	0.624	0.624	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.909	0.959	8.652	15.541	15.541	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.023	-0.015	10.314	-0.914	-0.914	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.081	-0.027	12.845	0.719	0.719	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.844	-0.952	16.486	-11.847	-11.847	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.961	-0.971	19.088	-12.105	-12.105	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.830	-0.889	14.106	-16.289	-16.289	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.090	-0.050	14.006	-0.361	-0.361	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.012	-0.006	18.432	0.643	0.643	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.047	0.021	21.229	-0.289	-0.289	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.018	-0.019	18.689	-0.360	-0.360	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.033	-0.002	16.302	-0.626	-0.626	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.063	0.005	12.801	0.271	0.271	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.056	-0.029	13.254	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.860	0.917	15.135	12.880	12.880	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.035	0.000	15.234	0.274	0.274	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.018	-0.021	13.890	0.086	0.086	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.942	0.999	12.882	13.881	13.881	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.038	0.013	16.789	0.297	0.297	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.022	0.007	19.020	0.009	0.009	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.789	-0.914	19.589	-10.643	-10.643	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.006	0.002	14.593	0.188	0.188	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.095	-0.018	18.626	-0.334	-0.334	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.037	-0.019	20.130	0.076	0.076	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.039	-0.022	21.575	0.267	0.267	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.000	-0.007	22.497	0.317	0.317	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.023	-0.004	23.504	0.106	0.106	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.017	0.016	20.634	-0.337	-0.337	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.023	0.001	13.679	0.021	0.021	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.045	0.024	17.339	0.029	0.029	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.072	0.004	14.258	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.017	0.001	14.938	-0.436	-0.436	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.015	0.002	13.477	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.675	-0.842	10.723	-14.491	-14.491	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.032	-0.007	13.687	-0.426	-0.426	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.014	0.010	16.782	0.216	0.216	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.020	-0.041	14.006	0.038	0.038	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.007	-0.002	14.416	-0.535	-0.535	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.020	0.009	16.447	-0.131	-0.131	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.070	-0.035	18.459	0.142	0.142	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.010	0.015	14.067	-0.272	-0.272	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.040	0.034	17.053	-0.336	-0.336	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.001	0.002	19.426	0.242	0.242	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.816	-0.887	14.650	-16.848	-16.848	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.039	-0.026	13.697	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.034	0.006	17.338	0.214	0.214	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.075	-0.049	20.957	0.229	0.229	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.026	-0.014	17.718	0.303	0.303	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.890	0.928	18.021	12.121	12.121	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.007	0.022	16.203	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.004	0.006	18.495	0.596	0.596	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.015	-0.026	21.073	0.556	0.556	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.005	0.002	19.504	-0.242	-0.242	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.031	0.010	20.736	0.341	0.341	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.031	-0.043	21.838	-0.508	-0.508	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.873	-0.922	23.945	-10.286	-10.286	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.081	0.021	20.168	0.112	0.112	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.000	0.004	24.691	0.124	0.124	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.851	-0.916	26.052	-10.436	-10.436	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.011	0.002	21.529	-0.111	-0.111	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.017	-0.003	25.596	0.028	0.028	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.911	0.957	26.952	8.823	8.823	0.000	0.000	0.000	0.000
229	A	234	LEU	0	0.005	0.012	24.283	0.208	0.208	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.010	0.008	22.866	0.093	0.093	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.023	27.292	0.215	0.215	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.940	0.974	30.286	9.141	9.141	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.021	-0.011	27.143	0.211	0.211	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.006	-0.010	26.705	0.171	0.171	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.015	0.021	30.124	0.208	0.208	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.067	-0.025	31.267	-0.115	-0.115	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.022	0.000	30.017	0.076	0.076	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.044	0.030	32.195	0.179	0.179	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.013	-0.018	33.799	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.907	-0.965	32.203	-7.464	-7.464	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.047	0.025	26.800	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.011	-0.017	30.111	-0.098	-0.098	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.922	0.957	32.207	6.836	6.836	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.796	0.921	28.047	8.193	8.193	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.020	0.011	27.223	-0.226	-0.226	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.003	-0.011	25.949	0.180	0.180	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.007	0.020	26.464	0.260	0.260	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.850	-0.946	28.435	-7.094	-7.094	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.008	-0.003	30.437	0.111	0.111	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.027	0.018	27.874	0.028	0.028	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.974	0.995	29.877	7.299	7.299	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.042	-0.036	31.989	0.151	0.151	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.030	0.028	30.496	0.125	0.125	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.031	0.027	29.431	0.029	0.029	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.021	32.916	0.038	0.038	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.094	-0.053	36.024	0.076	0.076	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.062	-0.018	31.938	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	0.001	0.005	36.565	0.161	0.161	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.010	-0.016	36.859	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.026	-0.009	34.134	0.048	0.048	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.005	-0.001	35.886	-0.133	-0.133	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.885	0.971	31.327	8.733	8.733	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.046	-0.007	30.512	0.235	0.235	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.017	-0.005	34.184	-0.214	-0.214	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.055	0.018	27.147	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.043	0.030	30.362	-0.283	-0.283	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.088	-0.048	32.285	0.128	0.128	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.020	0.001	26.758	0.010	0.010	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.036	-0.015	23.837	-0.323	-0.323	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.002	0.001	27.056	0.095	0.095	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.032	-0.020	27.266	-0.303	-0.303	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.021	0.023	26.359	-0.346	-0.346	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.022	0.011	26.750	0.776	0.776	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.032	-0.007	28.595	-0.108	-0.108	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.014	0.006	29.685	0.084	0.084	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.034	0.025	25.441	-0.084	-0.084	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.033	-0.021	27.279	-0.073	-0.073	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.799	-0.892	29.045	-9.182	-9.182	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.003	0.000	22.183	0.053	0.053	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.033	-0.012	23.280	-0.073	-0.073	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.874	-0.953	25.483	-9.100	-9.100	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.859	0.946	25.817	9.488	9.488	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.034	0.002	20.742	-0.155	-0.155	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.051	-0.027	22.043	-0.108	-0.108	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.001	0.017	24.194	0.333	0.333	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.039	-0.001	24.417	-0.201	-0.201	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.845	-0.927	24.735	-8.744	-8.744	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.021	0.016	21.037	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.869	-0.958	22.760	-8.777	-8.777	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.844	0.915	25.132	8.193	8.193	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.762	0.892	19.406	10.681	10.681	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.016	0.016	21.305	0.072	0.072	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.025	-0.010	19.329	-0.343	-0.343	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.057	0.013	15.784	0.056	0.056	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.041	0.009	17.881	-0.067	-0.067	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.023	-0.006	20.275	0.018	0.018	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.004	-0.014	20.184	0.180	0.180	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.001	0.017	18.198	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.031	0.022	21.993	0.071	0.071	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.142	-0.070	24.830	0.145	0.145	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	-0.003	26.660	-0.222	-0.222	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.058	-0.029	22.832	-0.138	-0.138	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	-0.008	21.407	-0.357	-0.357	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.005	0.006	25.246	-0.085	-0.085	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.104	-0.042	24.677	0.141	0.141	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.006	-0.026	21.332	-0.314	-0.314	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.129	-0.067	23.187	0.249	0.249	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.831	-0.908	23.424	-10.377	-10.377	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.058	-0.028	23.179	-0.233	-0.233	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-1.006	-0.989	23.578	-9.433	-9.433	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.866	-0.949	20.759	-12.805	-12.805	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.825	-0.891	18.553	-12.295	-12.295	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.013	-0.024	16.007	0.380	0.380	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.023	-0.017	15.848	-0.212	-0.212	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.032	-0.023	12.584	-0.107	-0.107	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.901	-0.933	14.575	-10.727	-10.727	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.012	-0.012	14.336	-0.407	-0.407	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.008	0.001	7.388	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.871	-0.930	12.463	-10.256	-10.256	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.008	-0.015	11.343	-0.541	-0.541	0.000	0.000	0.000	0.000
321	A	326	SER	0	0.010	0.013	12.918	0.139	0.139	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.004	-0.002	8.991	0.307	0.307	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.723	-0.852	9.920	-13.118	-13.118	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.095	-0.043	13.647	0.184	0.184	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.952	0.978	16.587	10.067	10.067	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.907	-0.953	17.541	-9.890	-9.890	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.039	-0.025	17.251	0.289	0.289	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.012	-0.025	19.734	-0.214	-0.214	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.026	-0.006	18.140	-0.301	-0.301	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.873	-0.950	18.657	-10.425	-10.425	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.835	-0.889	19.910	-9.310	-9.310	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.016	-0.013	13.938	-0.394	-0.394	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.903	0.973	15.058	10.977	10.977	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.020	0.013	16.275	-0.406	-0.406	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.020	0.014	14.886	-0.136	-0.136	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.024	-0.027	11.360	-0.639	-0.639	0.000	0.000	0.000	0.000
337	A	342	TYR	0	-0.007	-0.020	13.415	-0.528	-0.528	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.930	15.871	-10.835	-10.835	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.918	-0.949	11.432	-13.260	-13.260	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.049	-0.024	10.950	-0.616	-0.616	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.027	-0.011	13.040	-0.115	-0.115	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.062	-0.046	15.719	0.248	0.248	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.032	-0.010	10.887	-0.030	-0.030	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.015	14.058	0.241	0.241	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.098	-0.056	13.003	-0.322	-0.322	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.904	-0.931	11.669	-13.913	-13.913	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:P40)