FMO DATABASE

FMODB ID: XR88X

Calculation Name: 1OVE-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1h)-one

ligand 3-letter code: 358

PDB ID: 1OVE

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

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. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge	358=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5804852.540705
FMO2-HF: Nuclear repulsion	5663597.275275
FMO2-HF: Total energy	-141255.26543
FMO2-MP2: Total energy	-141666.015385

3D Structure

Snapshot

Ligand structure

358

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.
-257.518	-216.561	66.843	-30.035	-77.763	0.057

Interactive mode: IFIE and PIEDA for fragment #347(A:401:358)

Summations of interaction energy for fragment #347(A:401:358)

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.
-257.518	-216.561	66.843	-30.035	-77.763	-0.057

Interaction energy analysis for fragmet #347(A:401:358)

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 : 1.006

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	0.842	0.903	15.743	11.411	11.411	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.096	0.067	18.973	0.021	0.021	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.010	0.010	13.645	-0.239	-0.239	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.029	-0.033	14.997	0.570	0.570	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.922	0.956	16.536	11.385	11.385	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.074	0.027	14.809	0.448	0.448	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.849	-0.851	16.200	-14.470	-14.470	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.013	-0.028	11.571	0.043	0.043	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.029	0.008	9.953	-0.325	-0.325	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.795	0.839	13.890	13.491	13.491	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.054	0.032	13.038	0.432	0.432	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.005	0.010	15.691	0.169	0.169	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.020	-0.005	6.849	-0.276	-0.276	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.917	-0.977	13.136	-11.703	-11.703	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.002	0.000	10.357	-0.513	-0.513	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.035	-0.013	11.860	0.755	0.755	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.848	-0.951	14.360	-10.831	-10.831	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.796	0.913	13.014	13.909	13.909	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.047	-0.038	9.983	-0.096	-0.096	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.024	0.023	13.040	0.276	0.276	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.018	-0.021	12.736	-0.270	-0.270	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.005	0.007	10.325	-0.598	-0.598	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.001	-0.010	7.803	0.750	0.750	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.029	0.000	7.436	-0.758	-0.758	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.009	-0.003	2.491	-1.267	-0.244	2.180	-0.598	-2.604	0.004
26	A	31	GLY	0	0.015	0.003	4.623	-1.945	-1.781	-0.001	-0.008	-0.155	0.000
27	A	32	SER	0	0.012	0.006	6.750	1.264	1.264	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.058	0.028	6.787	-3.913	-3.913	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.013	0.004	2.370	1.472	2.172	0.704	-0.352	-1.052	-0.002
30	A	35	TYR	0	0.012	0.003	2.121	-23.252	-15.750	11.373	-4.314	-14.560	-0.035
31	A	36	GLY	0	-0.001	0.008	4.231	4.971	5.118	0.000	-0.017	-0.131	0.000
32	A	37	SER	0	-0.070	-0.044	5.687	2.214	2.214	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.000	0.004	2.976	-2.532	0.680	0.751	-1.055	-2.907	0.008
34	A	39	CYS	0	-0.038	0.001	5.309	0.462	0.462	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.029	0.029	4.698	0.044	0.291	0.000	-0.026	-0.221	0.000
36	A	41	ALA	0	-0.005	-0.014	5.779	0.196	0.255	-0.001	-0.003	-0.056	0.000
37	A	42	PHE	0	-0.040	-0.009	9.204	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.692	-0.796	11.045	-13.744	-13.744	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.036	-0.039	12.987	0.435	0.435	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.888	0.950	15.374	11.622	11.622	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.000	-0.042	12.889	0.276	0.276	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.006	15.098	0.180	0.180	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.024	0.021	9.525	-0.087	-0.087	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.919	0.968	8.253	15.066	15.066	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.008	6.209	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.011	-0.004	2.098	-0.568	-0.114	4.154	-1.543	-3.064	0.004
47	A	52	VAL	0	0.002	0.001	3.627	-3.197	-2.030	0.023	-0.375	-0.815	-0.001
48	A	53	LYS	1	0.850	0.899	2.833	40.421	45.042	2.263	-1.930	-4.953	0.017
49	A	54	LYS	1	0.847	0.938	4.001	18.739	18.928	0.002	-0.015	-0.176	0.000
50	A	55	LEU	0	-0.008	-0.009	6.558	-1.627	-1.627	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.027	-0.005	9.222	2.260	2.260	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.916	0.965	12.713	14.584	14.584	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.044	0.024	11.498	-0.327	-0.327	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.050	0.007	13.491	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.001	0.016	14.779	-0.328	-0.328	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.026	0.003	17.560	0.419	0.419	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.102	0.052	19.004	-0.567	-0.567	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.003	0.003	15.362	-0.516	-0.516	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.068	-0.060	13.581	-1.357	-1.357	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.052	0.045	14.305	-0.898	-0.898	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.826	0.912	14.712	14.849	14.849	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.901	0.950	11.432	22.625	22.625	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.019	0.019	10.051	-1.871	-1.871	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.013	0.018	9.903	-0.433	-0.433	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.751	0.813	10.283	20.798	20.798	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.824	-0.892	3.973	-38.905	-38.509	0.004	-0.058	-0.342	0.000
67	A	72	LEU	0	-0.017	-0.002	6.622	-0.577	-0.577	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.873	0.926	7.893	15.817	15.817	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.023	-0.009	7.480	0.372	0.372	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.023	-0.017	2.420	-1.622	-0.318	1.496	-0.751	-2.048	0.002
71	A	76	LYS	1	0.806	0.878	6.205	15.848	15.848	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.057	-0.013	9.129	0.877	0.877	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.075	-0.019	8.029	1.368	1.368	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.959	0.975	9.839	14.230	14.230	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.090	0.052	11.505	0.100	0.100	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.818	-0.897	10.867	-15.838	-15.838	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.006	0.005	9.835	0.123	0.123	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.044	-0.014	8.023	-1.907	-1.907	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.066	-0.018	2.691	-1.966	0.247	0.829	-0.551	-2.491	-0.001
80	A	85	GLY	0	0.109	0.047	5.877	0.069	0.069	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.071	-0.031	3.597	-1.639	-1.212	0.012	-0.091	-0.348	0.000
82	A	87	LEU	0	0.004	0.007	6.271	1.264	1.264	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.833	-0.913	7.005	-13.958	-13.958	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.010	0.015	6.449	-1.619	-1.619	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.025	-0.009	8.061	1.069	1.069	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.016	-0.010	10.513	-0.645	-0.645	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.010	-0.002	13.301	0.405	0.405	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.031	0.004	16.103	0.588	0.588	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.939	0.958	18.333	10.275	10.275	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.010	0.005	20.731	0.350	0.350	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.076	0.052	19.375	-0.478	-0.478	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.894	-0.971	20.699	-10.626	-10.626	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.925	-0.961	20.111	-11.316	-11.316	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.087	-0.034	12.737	-0.598	-0.598	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.031	-0.032	16.410	-0.126	-0.126	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.900	-0.950	12.433	-17.108	-17.108	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.009	7.301	0.788	0.788	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.014	0.016	6.826	-1.466	-1.466	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.015	0.007	2.421	-0.419	0.836	1.891	-1.097	-2.049	0.009
100	A	105	VAL	0	0.013	0.005	2.828	-6.122	-4.105	0.250	-1.006	-1.260	-0.012
101	A	106	THR	0	0.006	-0.009	2.213	-2.299	-1.020	3.816	-0.987	-4.108	-0.002
102	A	107	HIS	0	0.100	0.032	4.462	-0.088	0.397	-0.001	-0.073	-0.411	0.000
103	A	108	LEU	0	-0.063	-0.026	2.286	-11.274	-8.061	4.477	-2.532	-5.157	-0.016
104	A	109	MET	0	-0.024	-0.017	1.746	-2.142	-11.100	17.741	-4.532	-4.252	0.035
105	A	110	GLY	0	-0.001	-0.012	2.060	-8.500	-8.268	4.112	-0.967	-3.377	0.024
106	A	111	ALA	0	0.021	0.014	2.252	-10.721	-8.227	3.967	-2.026	-4.435	-0.012
107	A	112	ASP	-1	-0.812	-0.887	2.915	-41.502	-41.318	1.751	1.404	-3.339	-0.015
108	A	113	LEU	0	0.094	0.026	4.113	2.880	3.001	0.034	0.059	-0.215	0.000
109	A	114	ASN	0	0.052	0.031	7.014	5.200	5.200	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.223	-0.128	5.238	5.393	5.393	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.051	0.028	6.717	1.577	1.577	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.025	0.017	9.419	1.430	1.430	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.933	0.988	8.689	24.874	24.874	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.133	-0.068	12.826	0.996	0.996	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.033	-0.027	14.223	0.786	0.786	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.949	0.990	16.700	11.381	11.381	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.007	0.007	14.033	0.267	0.267	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.015	-0.013	18.459	0.403	0.403	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.752	-0.878	20.358	-12.217	-12.217	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.861	-0.921	21.511	-12.348	-12.348	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.050	0.026	13.946	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.024	-0.020	16.727	-0.859	-0.859	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.035	-0.024	17.754	-0.542	-0.542	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.064	0.039	14.666	-0.451	-0.451	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	0.005	11.320	-0.765	-0.765	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.028	-0.027	14.103	-0.977	-0.977	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.021	-0.017	16.344	-0.560	-0.560	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.006	0.002	12.485	-0.602	-0.602	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.039	-0.008	11.708	-0.769	-0.769	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.004	-0.015	13.750	-0.346	-0.346	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.799	0.898	15.021	14.544	14.544	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.030	0.010	12.782	0.269	0.269	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.033	-0.021	13.825	-0.382	-0.382	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.865	0.930	15.413	13.071	13.071	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.014	0.026	12.305	0.366	0.366	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.001	0.003	10.544	0.134	0.134	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.084	-0.073	14.204	1.063	1.063	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.074	-0.015	17.502	0.744	0.744	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.022	0.016	15.200	0.531	0.531	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.943	-0.969	17.306	-13.420	-13.420	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.053	-0.012	11.550	-0.559	-0.559	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.016	-0.009	15.007	-0.064	-0.064	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.024	-0.009	7.222	2.579	2.579	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.862	0.908	11.376	20.488	20.488	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.916	-0.977	7.075	-37.578	-37.578	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.068	0.029	8.286	-4.163	-4.163	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.915	0.951	5.492	45.717	45.717	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.093	0.051	7.403	-3.201	-3.201	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.024	-0.019	3.834	1.331	1.589	0.001	-0.027	-0.231	0.000
150	A	155	ASN	0	-0.137	-0.048	2.936	-11.588	-9.762	0.166	-0.855	-1.138	-0.009
151	A	156	LEU	0	0.037	0.029	4.434	3.104	3.286	0.000	-0.018	-0.164	0.000
152	A	157	ALA	0	-0.012	-0.008	3.112	-2.683	-1.302	1.226	-0.617	-1.991	0.002
153	A	158	VAL	0	0.009	-0.006	3.977	2.488	2.480	0.017	0.330	-0.339	-0.001
154	A	159	ASN	0	-0.002	-0.026	6.224	-0.221	-0.221	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.941	-0.985	7.513	-16.034	-16.034	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.907	-0.922	10.914	-13.361	-13.361	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.148	-0.084	10.876	0.030	0.030	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.816	-0.862	9.830	-15.698	-15.698	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.026	-0.035	8.203	-1.313	-1.313	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.838	0.907	4.776	21.321	21.492	-0.001	-0.005	-0.166	0.000
161	A	166	ILE	0	-0.009	-0.004	5.873	-3.832	-3.832	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.020	0.000	2.681	-5.048	-0.907	1.356	-0.955	-4.542	0.001
163	A	168	ASP	-1	-0.870	-0.957	2.484	-101.090	-94.231	2.251	-4.444	-4.666	-0.057
164	A	169	PHE	0	0.017	0.011	5.423	2.552	2.552	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.045	0.019	8.200	0.273	0.273	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.012	-0.017	5.830	2.253	2.253	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.020	-0.002	8.564	0.065	0.065	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.797	0.891	9.289	27.342	27.342	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.025	0.001	6.963	-1.971	-1.971	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.011	0.021	10.893	2.092	2.092	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.870	-0.943	13.819	-17.311	-17.311	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.959	-0.973	15.337	-19.451	-19.451	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.842	-0.928	9.461	-31.087	-31.087	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.064	0.001	12.197	-1.556	-1.556	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.031	-0.021	14.091	1.659	1.659	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.022	0.022	16.535	-0.444	-0.444	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.015	-0.005	17.496	-0.665	-0.665	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.005	0.010	12.486	-0.669	-0.669	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.077	0.022	10.206	0.077	0.077	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.105	-0.068	7.848	-0.933	-0.933	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.828	0.873	10.185	18.146	18.146	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.044	-0.002	13.571	0.546	0.546	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.040	-0.061	11.283	0.174	0.174	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.894	0.954	12.881	23.185	23.185	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.053	0.029	15.477	0.922	0.922	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.022	0.013	18.893	-0.225	-0.225	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.739	-0.858	21.484	-14.667	-14.667	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.020	-0.007	15.481	0.118	0.118	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.070	-0.013	17.765	-0.379	-0.379	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.017	-0.022	18.716	0.181	0.181	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.045	-0.012	20.244	0.284	0.284	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.012	-0.002	22.690	0.600	0.600	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.024	24.360	0.668	0.668	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.004	0.018	23.722	-0.941	-0.941	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.034	0.023	17.053	-0.187	-0.187	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.084	0.043	21.033	-0.396	-0.396	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.107	0.031	18.408	-0.725	-0.725	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.002	-0.008	18.701	-0.650	-0.650	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.041	-0.028	16.022	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.707	-0.845	14.225	-22.388	-22.388	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.015	0.006	16.097	-0.498	-0.498	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	0.003	17.411	0.555	0.555	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.000	-0.011	13.114	0.069	0.069	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.014	14.871	-0.573	-0.573	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.045	0.018	16.049	0.300	0.300	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.080	-0.039	15.573	0.483	0.483	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.006	11.335	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.011	0.020	15.002	0.306	0.306	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	0.000	18.118	0.584	0.584	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.837	-0.876	14.274	-20.703	-20.703	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.012	0.016	13.176	0.326	0.326	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.013	0.017	17.103	0.749	0.749	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.087	-0.050	20.487	0.604	0.604	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.013	0.007	17.649	0.496	0.496	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.844	0.909	18.414	14.409	14.409	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.012	0.020	15.541	0.094	0.094	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.025	0.020	17.712	0.829	0.829	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.014	-0.016	18.446	0.912	0.912	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.007	17.883	-0.705	-0.705	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.005	18.922	0.621	0.621	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.022	-0.035	19.266	-0.902	-0.902	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.871	-0.935	20.104	-13.489	-13.489	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.061	0.023	17.911	0.476	0.476	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.001	0.003	21.224	0.218	0.218	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.859	-0.924	23.524	-12.796	-12.796	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.064	0.007	17.156	-0.078	-0.078	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.017	0.004	22.271	0.155	0.155	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.928	0.961	24.378	11.178	11.178	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.003	0.009	22.018	0.404	0.404	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.004	0.004	20.376	0.207	0.207	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.029	-0.027	24.621	0.380	0.380	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.935	0.984	28.090	10.339	10.339	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.023	0.010	24.595	0.355	0.355	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.025	-0.029	25.440	0.334	0.334	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.005	0.017	28.576	0.250	0.250	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.014	-0.002	30.223	-0.276	-0.276	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.020	-0.005	29.939	0.128	0.128	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.054	0.044	32.432	0.296	0.296	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.019	35.059	-0.155	-0.155	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.909	-0.962	34.960	-9.195	-9.195	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.042	0.025	28.642	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.014	-0.002	32.003	-0.169	-0.169	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.917	0.956	33.524	8.311	8.311	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.761	0.825	30.599	10.333	10.333	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.034	0.009	28.615	-0.366	-0.366	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.019	-0.002	28.828	0.257	0.257	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.035	0.023	27.793	0.401	0.401	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.892	-0.964	30.064	-8.681	-8.681	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.006	-0.001	29.950	0.203	0.203	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.028	0.011	27.678	0.067	0.067	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.889	0.945	29.509	9.423	9.423	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.015	0.008	32.360	0.353	0.353	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.011	0.010	28.458	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.009	0.016	28.876	0.135	0.135	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.027	31.937	0.148	0.148	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.102	-0.043	33.916	0.254	0.254	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.024	30.205	0.076	0.076	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.017	-0.009	34.893	0.176	0.176	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.013	-0.011	35.633	-0.296	-0.296	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.026	-0.018	30.906	0.142	0.142	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.023	0.011	34.575	-0.145	-0.145	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.866	0.929	30.138	10.038	10.038	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.041	-0.011	30.606	0.250	0.250	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	0.003	32.098	-0.308	-0.308	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.115	0.026	25.583	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.030	0.039	29.738	-0.244	-0.244	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.053	-0.035	32.233	0.130	0.130	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.047	-0.009	26.671	0.027	0.027	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.024	23.149	-0.276	-0.276	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.019	0.006	27.966	0.180	0.180	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.043	-0.024	29.057	-0.199	-0.199	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.018	0.007	26.107	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.028	0.003	26.567	0.625	0.625	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.007	28.237	-0.255	-0.255	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.010	0.012	28.205	-0.059	-0.059	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.062	0.029	24.082	-0.246	-0.246	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.022	25.673	-0.346	-0.346	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.763	-0.834	27.971	-10.349	-10.349	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.006	0.003	22.387	-0.113	-0.113	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.007	21.359	-0.315	-0.315	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.915	-0.946	24.560	-10.310	-10.310	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.829	0.887	26.943	10.341	10.341	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.015	20.492	-0.341	-0.341	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.048	-0.021	20.266	-0.349	-0.349	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.000	0.011	23.784	0.521	0.521	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.004	0.005	25.241	-0.454	-0.454	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.805	-0.865	26.069	-11.015	-11.015	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.064	0.013	23.819	0.072	0.072	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.880	-0.918	25.539	-11.166	-11.166	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.794	0.888	28.264	9.885	9.885	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.683	0.836	21.482	14.258	14.258	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.001	0.022	23.850	0.180	0.180	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.008	23.240	-0.578	-0.578	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.027	19.564	0.232	0.232	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.031	0.011	21.536	0.215	0.215	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.009	-0.002	23.739	0.116	0.116	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.024	22.478	0.317	0.317	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.017	0.004	19.264	0.124	0.124	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.033	0.033	23.257	0.234	0.234	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.123	-0.073	25.910	0.335	0.335	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.044	0.005	26.929	-0.117	-0.117	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.101	-0.074	21.282	-0.096	-0.096	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.009	-0.008	20.037	-0.346	-0.346	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.023	0.006	24.475	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.037	-0.025	24.675	0.376	0.376	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.054	-0.048	20.125	-0.188	-0.188	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.106	-0.056	22.594	0.289	0.289	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.795	-0.892	23.263	-10.087	-10.087	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.094	-0.043	23.765	-0.343	-0.343	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.974	-0.980	25.697	-9.661	-9.661	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.908	-0.949	20.211	-12.464	-12.464	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.788	-0.876	19.578	-13.038	-13.038	0.000	0.000	0.000	0.000
313	A	318	PRO	0	-0.002	0.006	17.932	0.146	0.146	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.022	-0.022	18.936	-0.615	-0.615	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.025	15.616	0.072	0.072	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.911	-0.934	17.250	-12.034	-12.034	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.014	-0.020	17.503	-0.651	-0.651	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.011	12.559	-0.342	-0.342	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.856	-0.889	16.804	-12.535	-12.535	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.033	-0.002	16.067	-1.039	-1.039	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.042	-0.035	17.671	0.033	0.033	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.018	-0.018	13.524	0.392	0.392	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.687	-0.797	14.732	-18.587	-18.587	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.087	-0.011	18.824	0.107	0.107	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.945	0.974	21.497	12.386	12.386	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.955	21.865	-12.996	-12.996	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.036	-0.022	20.843	0.461	0.461	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.013	-0.025	23.414	-0.351	-0.351	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.008	-0.011	20.008	-0.412	-0.412	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.891	-0.947	20.176	-11.855	-11.855	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.809	-0.882	21.335	-10.981	-10.981	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.018	-0.018	17.193	-0.496	-0.496	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.835	0.921	16.599	12.178	12.178	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.019	-0.003	16.928	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.008	0.012	17.093	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.046	-0.037	11.548	-0.709	-0.709	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	0.000	13.514	-0.265	-0.265	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.845	-0.916	15.609	-11.677	-11.677	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.890	-0.928	12.064	-14.525	-14.525	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.045	-0.026	10.400	-0.265	-0.265	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.055	-0.030	12.429	0.156	0.156	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.025	15.305	0.255	0.255	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.059	-0.022	9.403	0.004	0.004	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.024	-0.007	13.273	0.521	0.521	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.079	-0.051	12.606	-0.453	-0.453	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.914	-0.937	11.481	-12.576	-12.576	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:358)