FMO DATABASE

FMODB ID: P2VRP

Calculation Name: 1OVE-A-Xray12

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: 2017-08-22

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	358=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5805082.172124
FMO2-HF: Nuclear repulsion	5663826.782608
FMO2-HF: Total energy	-141255.389516
FMO2-MP2: Total energy	-141665.794301

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.
-256.370	-214.844	65.019	-29.576	-76.967	0.060

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.
-256.37	-214.844	65.019	-29.576	-76.967	-0.06

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 : 0.941 / q_NPA : 1.005

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	15.773	11.415	11.415	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.098	0.067	18.993	0.017	0.017	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.007	0.009	13.663	-0.249	-0.249	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.029	-0.033	15.015	0.576	0.576	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.919	0.950	16.556	11.420	11.420	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.065	0.024	14.796	0.469	0.469	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.915	-0.946	16.215	-14.504	-14.504	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.018	-0.028	11.536	0.045	0.045	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.027	0.005	9.957	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.875	0.945	13.890	13.364	13.364	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.050	0.020	13.053	0.397	0.397	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.000	0.008	15.691	0.167	0.167	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.008	0.004	6.858	-0.267	-0.267	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.910	-0.974	13.145	-11.704	-11.704	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.003	0.000	10.379	-0.510	-0.510	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.036	-0.013	11.867	0.749	0.749	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.845	-0.951	14.380	-10.835	-10.835	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.799	0.917	13.023	13.919	13.919	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.050	-0.041	10.010	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.024	0.025	13.059	0.271	0.271	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.014	-0.022	12.736	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.005	0.009	10.329	-0.595	-0.595	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.002	-0.015	7.684	0.715	0.715	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.032	-0.001	7.453	-0.751	-0.751	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.010	0.000	2.506	-1.342	-0.313	2.161	-0.585	-2.606	0.004
26	A	31	GLY	0	0.017	0.004	4.639	-1.920	-1.760	-0.001	-0.008	-0.152	0.000
27	A	32	SER	0	0.014	0.009	6.760	1.156	1.156	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.060	0.027	6.788	-3.867	-3.867	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.005	0.000	2.376	1.372	2.062	0.696	-0.346	-1.039	-0.002
30	A	35	TYR	0	0.012	0.001	2.124	-22.826	-15.224	11.294	-4.359	-14.537	-0.036
31	A	36	GLY	0	0.003	0.013	4.232	4.987	5.135	0.000	-0.017	-0.132	0.000
32	A	37	SER	0	-0.066	-0.041	5.731	2.071	2.071	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.003	0.001	3.005	-2.543	0.650	0.722	-1.043	-2.871	0.008
34	A	39	CYS	0	-0.040	0.003	5.314	0.333	0.333	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.025	0.027	4.684	0.014	0.261	0.000	-0.027	-0.221	0.000
36	A	41	ALA	0	-0.007	-0.015	5.779	0.207	0.265	-0.001	-0.003	-0.055	0.000
37	A	42	PHE	0	-0.037	-0.009	9.204	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.692	-0.796	11.073	-13.748	-13.748	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.041	12.987	0.430	0.430	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.892	0.953	15.400	11.634	11.634	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.005	-0.049	12.966	0.255	0.255	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.007	15.094	0.188	0.188	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.020	0.021	9.536	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.920	0.968	8.264	15.107	15.107	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.007	-0.008	6.199	-0.221	-0.221	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.009	-0.003	2.121	-0.620	-0.110	4.055	-1.520	-3.044	0.004
47	A	52	VAL	0	0.002	0.000	3.642	-3.143	-1.989	0.022	-0.370	-0.805	-0.001
48	A	53	LYS	1	0.881	0.928	2.843	40.385	44.979	2.220	-1.925	-4.889	0.017
49	A	54	LYS	1	0.851	0.944	4.010	18.767	18.954	0.002	-0.015	-0.174	0.000
50	A	55	LEU	0	-0.010	-0.009	6.565	-1.656	-1.656	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.026	-0.005	9.225	2.246	2.246	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.919	0.966	12.718	14.594	14.594	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.037	0.022	11.497	-0.325	-0.325	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.055	0.010	13.512	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.002	0.017	14.778	-0.337	-0.337	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.027	0.004	17.502	0.426	0.426	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.098	0.050	19.002	-0.570	-0.570	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.004	0.003	15.371	-0.515	-0.515	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.071	-0.061	13.544	-1.310	-1.310	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.051	0.044	14.305	-0.879	-0.879	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.839	0.925	14.712	14.852	14.852	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.902	0.951	11.437	22.627	22.627	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.016	0.015	10.084	-1.931	-1.931	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.019	9.903	-0.454	-0.454	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.757	0.826	10.299	20.794	20.794	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.851	-0.919	3.978	-38.765	-38.367	0.004	-0.059	-0.343	0.000
67	A	72	LEU	0	-0.019	-0.003	6.639	-0.582	-0.582	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.873	0.928	7.893	15.828	15.828	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.024	-0.008	7.510	0.351	0.351	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.023	-0.017	2.445	-1.560	-0.216	1.389	-0.730	-2.004	0.001
71	A	76	LYS	1	0.815	0.890	6.222	15.843	15.843	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.051	-0.009	9.129	0.856	0.856	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.074	-0.020	8.053	1.400	1.400	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.953	0.975	9.851	14.225	14.225	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.092	0.051	11.520	0.115	0.115	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.820	-0.898	10.889	-15.810	-15.810	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.001	-0.001	9.856	0.129	0.129	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.040	-0.013	8.028	-1.903	-1.903	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.063	-0.015	2.685	-1.901	0.282	0.794	-0.533	-2.444	-0.001
80	A	85	GLY	0	0.106	0.044	5.888	0.076	0.076	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.076	-0.032	3.613	-1.628	-1.209	0.012	-0.087	-0.344	0.000
82	A	87	LEU	0	0.005	0.009	6.271	1.250	1.250	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.831	-0.911	7.014	-13.959	-13.959	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.004	0.012	6.449	-1.612	-1.612	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.031	-0.007	8.061	1.075	1.075	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.019	-0.010	10.513	-0.639	-0.639	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.013	-0.002	13.301	0.410	0.410	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.026	0.008	16.121	0.588	0.588	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.934	0.952	18.333	10.273	10.273	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.012	0.009	20.749	0.325	0.325	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.075	0.049	19.414	-0.489	-0.489	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.903	-0.976	20.699	-10.627	-10.627	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.924	-0.960	20.114	-11.318	-11.318	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.096	-0.038	12.739	-0.587	-0.587	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.044	-0.050	16.492	-0.148	-0.148	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.903	-0.952	12.437	-17.110	-17.110	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	0.008	7.303	0.788	0.788	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.015	0.016	6.823	-1.458	-1.458	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.008	2.459	-0.440	0.883	1.759	-1.069	-2.013	0.009
100	A	105	VAL	0	0.013	0.005	2.847	-6.026	-4.025	0.229	-0.994	-1.236	-0.012
101	A	106	THR	0	0.011	-0.006	2.241	-2.333	-1.021	3.691	-0.961	-4.042	-0.002
102	A	107	HIS	0	0.098	0.030	4.469	-0.010	0.471	-0.001	-0.072	-0.408	0.000
103	A	108	LEU	0	-0.062	-0.027	2.286	-11.424	-8.152	4.392	-2.526	-5.139	-0.016
104	A	109	MET	0	-0.024	-0.015	1.760	-2.214	-10.631	16.953	-4.276	-4.260	0.035
105	A	110	GLY	0	0.004	-0.011	2.062	-8.440	-8.215	4.035	-0.927	-3.333	0.023
106	A	111	ALA	0	0.019	0.016	2.261	-10.746	-8.230	3.837	-1.975	-4.377	-0.012
107	A	112	ASP	-1	-0.807	-0.887	2.921	-41.711	-41.451	1.733	1.330	-3.322	-0.015
108	A	113	LEU	0	0.088	0.023	4.128	2.822	2.938	0.034	0.060	-0.211	0.000
109	A	114	ASN	0	0.044	0.022	6.948	5.184	5.184	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.226	-0.139	5.204	5.451	5.451	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.041	0.029	6.711	1.547	1.547	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.048	0.035	9.436	1.497	1.497	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.932	0.986	8.701	24.894	24.894	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.133	-0.072	12.847	0.987	0.987	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.032	-0.020	14.241	0.797	0.797	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.950	0.991	16.720	11.387	11.387	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	0.007	14.051	0.268	0.268	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.012	-0.011	18.476	0.410	0.410	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.757	-0.885	20.358	-12.215	-12.215	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.863	-0.923	21.511	-12.343	-12.343	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.046	0.018	13.994	-0.034	-0.034	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.023	-0.019	16.727	-0.855	-0.855	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.036	-0.023	17.754	-0.524	-0.524	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.066	0.038	14.662	-0.456	-0.456	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.001	0.006	11.336	-0.753	-0.753	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.027	-0.026	14.103	-0.980	-0.980	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.016	-0.013	16.344	-0.565	-0.565	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.001	0.002	12.515	-0.636	-0.636	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.038	-0.008	11.721	-0.765	-0.765	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.003	-0.015	13.771	-0.353	-0.353	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.802	0.902	15.115	14.521	14.521	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.030	0.009	12.809	0.272	0.272	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.033	-0.021	13.852	-0.362	-0.362	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.872	0.939	15.430	13.060	13.060	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.009	0.022	12.332	0.423	0.423	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.002	0.006	10.576	0.139	0.139	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.087	-0.074	14.220	1.035	1.035	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.070	-0.021	17.513	0.733	0.733	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.019	0.016	15.246	0.535	0.535	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.942	-0.970	17.324	-13.433	-13.433	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.049	-0.010	11.583	-0.562	-0.562	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.023	-0.011	15.020	-0.036	-0.036	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.028	-0.014	7.193	2.577	2.577	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.854	0.905	11.368	20.584	20.584	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.908	-0.971	7.075	-37.518	-37.518	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.058	0.021	8.298	-4.266	-4.266	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.948	0.956	5.529	45.819	45.819	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.089	0.048	7.411	-3.156	-3.156	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.025	-0.019	3.823	1.151	1.406	0.001	-0.027	-0.229	0.000
150	A	155	ASN	0	-0.158	-0.043	2.939	-11.509	-9.686	0.165	-0.850	-1.138	-0.009
151	A	156	LEU	0	0.037	0.029	4.445	3.118	3.298	0.000	-0.017	-0.161	0.000
152	A	157	ALA	0	-0.013	-0.007	3.075	-2.699	-1.354	1.255	-0.613	-1.986	0.002
153	A	158	VAL	0	0.008	-0.007	3.977	2.456	2.444	0.017	0.331	-0.336	-0.001
154	A	159	ASN	0	-0.005	-0.021	6.224	-0.278	-0.278	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.943	-0.990	7.513	-16.054	-16.054	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.921	-0.928	10.885	-13.359	-13.359	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.139	-0.071	11.070	0.117	0.117	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.811	-0.866	9.843	-15.646	-15.646	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.038	8.230	-1.276	-1.276	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.849	0.914	4.809	21.479	21.479	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.011	-0.004	5.892	-3.814	-3.814	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.017	0.000	2.717	-5.123	-1.019	1.290	-0.933	-4.461	0.001
163	A	168	ASP	-1	-0.869	-0.957	2.484	-100.837	-94.011	2.260	-4.430	-4.655	-0.057
164	A	169	PHE	0	0.018	0.014	5.443	2.457	2.457	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.050	0.021	8.216	0.279	0.279	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.020	-0.019	5.857	2.298	2.298	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.014	-0.003	8.576	0.129	0.129	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.788	0.889	9.279	27.487	27.487	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.017	0.008	6.886	-1.948	-1.948	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.008	0.019	10.892	2.236	2.236	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.870	-0.945	13.819	-17.322	-17.322	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.958	-0.971	15.339	-19.429	-19.429	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.841	-0.930	9.461	-31.057	-31.057	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.071	0.000	12.200	-1.568	-1.568	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.026	-0.021	14.094	1.627	1.627	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.025	0.022	16.539	-0.446	-0.446	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.016	-0.005	17.501	-0.458	-0.458	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.003	0.010	12.496	-0.649	-0.649	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.068	0.017	10.219	0.048	0.048	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.101	-0.067	7.867	-0.980	-0.980	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.833	0.881	10.189	18.131	18.131	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.048	-0.006	13.624	0.447	0.447	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.038	-0.058	11.304	0.196	0.196	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.899	0.955	12.858	23.183	23.183	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.053	0.030	15.479	0.912	0.912	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.023	0.012	18.895	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.748	-0.866	21.492	-14.663	-14.663	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.019	-0.006	15.488	0.104	0.104	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.069	-0.012	17.775	-0.383	-0.383	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.021	-0.023	18.718	0.171	0.171	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.011	20.230	0.286	0.286	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.009	-0.002	22.690	0.601	0.601	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.025	24.371	0.655	0.655	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.007	0.020	23.721	-0.936	-0.936	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.027	0.019	17.050	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.085	0.043	21.032	-0.373	-0.373	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.107	0.030	18.392	-0.701	-0.701	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.001	-0.011	18.691	-0.654	-0.654	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.038	-0.028	16.020	-0.047	-0.047	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.704	-0.845	14.215	-22.359	-22.359	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.015	0.006	16.086	-0.506	-0.506	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.006	0.003	17.421	0.587	0.587	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.014	13.135	0.083	0.083	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.015	0.014	14.880	-0.569	-0.569	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.018	16.059	0.302	0.302	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.081	-0.040	15.585	0.471	0.471	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.004	0.005	11.330	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.023	15.009	0.299	0.299	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.001	0.000	18.118	0.585	0.585	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.841	-0.880	14.275	-20.700	-20.700	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.009	0.013	13.191	0.321	0.321	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.014	0.017	17.115	0.742	0.742	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.083	-0.050	20.577	0.579	0.579	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.017	0.012	17.668	0.495	0.495	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.840	0.908	18.435	14.394	14.394	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.019	0.023	15.588	0.104	0.104	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.020	0.018	17.714	0.812	0.812	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.013	-0.015	18.470	0.903	0.903	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.017	0.011	17.876	-0.716	-0.716	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.024	0.004	18.924	0.613	0.613	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.025	-0.033	19.272	-0.904	-0.904	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.862	-0.933	20.124	-13.501	-13.501	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.063	0.022	17.935	0.441	0.441	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.005	0.001	21.227	0.224	0.224	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.860	-0.925	23.526	-12.792	-12.792	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.061	0.006	17.163	-0.079	-0.079	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.017	0.003	22.276	0.150	0.150	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.927	0.961	24.381	11.178	11.178	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.003	0.009	22.042	0.402	0.402	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.004	0.002	20.402	0.217	0.217	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.031	-0.026	24.628	0.376	0.376	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.936	0.986	28.120	10.337	10.337	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.022	0.011	24.616	0.354	0.354	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.020	-0.028	25.471	0.343	0.343	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.009	0.019	28.584	0.253	0.253	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.018	-0.003	30.232	-0.275	-0.275	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.020	-0.006	29.950	0.130	0.130	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.057	0.044	32.442	0.295	0.295	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.009	-0.019	35.060	-0.155	-0.155	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.910	-0.966	34.972	-9.191	-9.191	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.043	0.024	28.654	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.013	-0.002	32.003	-0.172	-0.172	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.916	0.956	33.524	8.310	8.310	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.778	0.863	30.616	10.338	10.338	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.037	0.007	28.620	-0.366	-0.366	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.024	-0.008	28.815	0.246	0.246	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.041	0.026	27.812	0.403	0.403	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.897	-0.967	30.063	-8.682	-8.682	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.008	-0.002	29.968	0.196	0.196	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.030	0.013	27.685	0.067	0.067	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.897	0.952	29.510	9.420	9.420	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.013	0.007	32.360	0.349	0.349	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.010	0.009	28.468	0.014	0.014	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.011	0.017	28.897	0.135	0.135	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.038	-0.028	31.939	0.137	0.137	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.101	-0.043	33.901	0.256	0.256	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.023	30.234	0.075	0.075	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.016	-0.010	34.895	0.175	0.175	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.016	-0.011	35.640	-0.291	-0.291	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.024	-0.017	30.925	0.143	0.143	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.025	0.009	34.583	-0.146	-0.146	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.879	0.942	30.146	10.037	10.037	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.045	-0.014	30.620	0.248	0.248	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.014	0.002	32.106	-0.305	-0.305	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.110	0.025	25.599	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.032	0.038	29.743	-0.247	-0.247	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.056	-0.035	32.239	0.126	0.126	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.046	-0.009	26.673	0.029	0.029	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.023	-0.023	23.156	-0.268	-0.268	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.021	0.008	27.970	0.179	0.179	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.041	-0.024	29.076	-0.198	-0.198	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.020	0.008	26.113	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.033	0.006	26.567	0.622	0.622	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.039	0.004	28.237	-0.259	-0.259	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	0.013	28.215	-0.057	-0.057	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.058	0.028	24.131	-0.247	-0.247	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.044	-0.025	25.673	-0.343	-0.343	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.769	-0.846	27.971	-10.351	-10.351	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.009	0.003	22.417	-0.111	-0.111	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.020	-0.007	21.381	-0.323	-0.323	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.923	-0.954	24.568	-10.308	-10.308	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.839	0.899	26.956	10.329	10.329	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.014	20.469	-0.337	-0.337	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.045	-0.020	20.287	-0.345	-0.345	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.001	0.012	23.793	0.519	0.519	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	0.000	25.252	-0.451	-0.451	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.838	-0.909	26.080	-11.015	-11.015	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.038	0.008	23.848	0.267	0.267	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.823	-0.893	25.528	-11.152	-11.152	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.795	0.888	28.253	9.893	9.893	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.685	0.845	21.541	14.226	14.226	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.004	0.020	23.851	0.182	0.182	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.042	-0.004	23.235	-0.609	-0.609	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.072	0.029	19.594	0.228	0.228	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.024	0.008	21.556	0.208	0.208	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.015	-0.005	23.763	0.116	0.116	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.022	22.511	0.313	0.313	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.019	0.002	19.300	0.122	0.122	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.032	0.034	23.283	0.229	0.229	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.120	-0.072	25.919	0.337	0.337	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.041	0.003	26.929	-0.118	-0.118	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.098	-0.070	21.288	-0.095	-0.095	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.006	-0.010	20.038	-0.339	-0.339	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.017	0.008	24.475	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.041	-0.028	24.681	0.377	0.377	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.051	-0.045	20.129	-0.173	-0.173	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.109	-0.060	22.626	0.282	0.282	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.790	-0.893	23.300	-10.086	-10.086	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.101	-0.048	23.799	-0.343	-0.343	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.976	-0.979	25.731	-9.654	-9.654	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.907	-0.948	20.232	-12.455	-12.455	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.790	-0.875	19.613	-13.026	-13.026	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.000	0.002	17.977	0.146	0.146	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.019	-0.022	18.949	-0.607	-0.607	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.022	15.632	0.064	0.064	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.911	-0.934	17.248	-12.024	-12.024	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.013	-0.021	17.521	-0.654	-0.654	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.015	0.011	12.576	-0.370	-0.370	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.856	-0.893	16.823	-12.547	-12.547	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.030	-0.002	16.111	-1.030	-1.030	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.036	-0.030	17.690	0.029	0.029	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.024	-0.021	13.546	0.378	0.378	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.694	-0.812	14.749	-18.567	-18.567	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.090	-0.017	18.841	0.107	0.107	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.946	0.973	21.517	12.391	12.391	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.927	-0.958	21.880	-12.988	-12.988	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.035	-0.021	20.850	0.454	0.454	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.012	-0.021	23.426	-0.354	-0.354	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.005	-0.009	20.018	-0.416	-0.416	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.893	-0.950	20.176	-11.856	-11.856	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.812	-0.885	21.335	-10.971	-10.971	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.020	-0.018	17.196	-0.505	-0.505	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.870	0.951	16.604	12.182	12.182	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.016	-0.005	16.928	-0.070	-0.070	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.004	0.014	17.103	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.035	11.561	-0.698	-0.698	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.001	13.514	-0.127	-0.127	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.846	-0.917	15.609	-11.685	-11.685	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.893	-0.935	12.077	-14.515	-14.515	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.048	-0.029	10.410	-0.277	-0.277	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.053	-0.029	12.429	0.138	0.138	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.053	-0.026	15.380	0.249	0.249	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.059	-0.021	9.404	0.001	0.001	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.022	-0.007	13.273	0.523	0.523	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.081	-0.051	12.610	-0.451	-0.451	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.938	11.453	-12.567	-12.567	0.000	0.000	0.000	0.000

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