FMO DATABASE

FMODB ID: XNYQP

Calculation Name: 3HV5-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-[3-tert-butyl-1-(4-methylphenyl)-1h-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea

ligand 3-letter code: R24

PDB ID: 3HV5

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5776002.238213
FMO2-HF: Nuclear repulsion	5635288.454403
FMO2-HF: Total energy	-140713.78381
FMO2-MP2: Total energy	-141124.925148

3D Structure

Snapshot

Ligand structure

R24

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.
-145.746	-93.994	98.719	-42.162	-108.311	-0.008

Interactive mode: IFIE and PIEDA for fragment #347(A:361:R24)

Summations of interaction energy for fragment #347(A:361:R24)

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.
-145.746	-93.994	98.719	-42.162	-108.311	0.008

Interaction energy analysis for fragmet #347(A:361:R24)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.008

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	0.853	0.906	15.911	0.841	0.841	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.071	0.057	19.103	-0.028	-0.028	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.029	0.020	13.964	-0.019	-0.019	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.061	-0.072	15.032	0.130	0.130	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.999	1.002	17.165	0.139	0.139	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.012	0.003	15.635	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.940	-0.979	17.004	0.401	0.401	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.004	-0.006	11.823	0.098	0.098	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.014	-0.005	10.477	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.953	0.980	14.137	-0.504	-0.504	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.018	0.013	12.112	-0.170	-0.170	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.003	0.003	14.942	0.066	0.066	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.025	-0.002	7.424	-0.265	-0.265	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.930	-0.974	13.955	-0.394	-0.394	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.015	11.119	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.009	12.210	0.170	0.170	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.862	-0.958	14.868	-0.362	-0.362	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.796	0.889	13.142	1.410	1.410	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.029	-0.022	10.418	0.024	0.024	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.016	0.041	13.408	0.186	0.186	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.012	-0.019	12.981	0.047	0.047	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.018	0.011	10.624	0.130	0.130	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.035	-0.012	8.383	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.030	-0.033	7.370	0.309	0.309	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.044	-0.019	2.588	-4.106	-1.730	2.013	-1.287	-3.102	0.014
26	A	31	GLY	0	0.057	0.056	2.590	0.637	4.282	2.120	-1.860	-3.905	0.015
27	A	32	SER	0	-0.047	-0.047	3.640	-5.215	-4.901	0.014	0.157	-0.486	0.002
28	A	33	GLY	0	0.043	0.032	6.438	0.231	0.231	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.063	-0.039	8.815	-0.474	-0.474	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.032	-0.019	4.860	0.037	0.037	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.030	0.006	6.763	-1.284	-1.284	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.037	-0.008	6.058	1.029	1.029	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.006	0.009	2.388	-5.816	-2.361	2.330	-1.409	-4.376	0.012
34	A	39	CYS	0	-0.045	0.006	5.355	1.516	1.867	-0.001	-0.014	-0.336	0.000
35	A	40	ALA	0	0.056	0.033	5.482	-0.817	-0.817	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.022	0.010	6.645	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.039	-0.022	9.505	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.706	-0.813	11.063	-1.239	-1.239	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.041	-0.031	12.791	0.041	0.041	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.966	15.754	0.942	0.942	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.024	-0.044	12.724	0.060	0.060	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.001	0.011	14.840	0.047	0.047	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.008	0.013	9.671	0.128	0.128	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.970	0.979	8.216	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.008	0.004	5.750	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.017	-0.007	2.746	-0.881	0.752	3.646	-1.535	-3.745	0.012
47	A	52	VAL	0	0.002	-0.001	4.102	-2.936	-2.301	0.003	-0.107	-0.531	0.000
48	A	53	LYS	1	0.894	0.932	2.429	14.917	20.181	3.785	-2.675	-6.375	0.029
49	A	54	LYS	1	0.870	0.952	4.633	-0.808	-0.610	0.001	-0.043	-0.156	0.000
50	A	55	LEU	0	0.009	0.005	5.359	0.643	0.643	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.007	0.011	8.316	0.751	0.751	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.865	0.908	9.094	0.108	0.108	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.080	0.064	8.363	0.078	0.078	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.016	9.167	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.026	0.024	11.747	0.206	0.206	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.017	0.008	10.787	0.115	0.115	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.109	0.042	11.214	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.003	0.000	7.368	-0.083	-0.083	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.115	-0.073	6.611	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.055	0.044	6.647	-0.390	-0.390	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.836	0.932	6.894	0.372	0.372	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.920	0.954	2.680	-0.597	0.640	0.757	-0.408	-1.586	0.006
63	A	68	THR	0	0.013	0.015	2.906	-2.510	-1.398	0.297	-0.544	-0.865	-0.008
64	A	69	TYR	0	0.002	0.016	5.535	-0.605	-0.605	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.795	0.854	2.093	-1.336	-0.120	1.606	-0.560	-2.261	0.002
66	A	71	GLU	-1	-0.778	-0.874	1.749	-54.086	-55.615	22.679	-8.765	-12.385	-0.078
67	A	72	LEU	0	-0.010	-0.001	3.536	-0.972	-1.156	0.077	0.703	-0.595	0.001
68	A	73	ARG	1	0.871	0.921	6.810	1.728	1.728	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.002	0.006	2.009	-1.556	-0.651	3.193	-0.665	-3.433	0.001
70	A	75	LEU	0	-0.001	-0.017	2.402	-3.259	0.104	2.737	-1.113	-4.986	0.004
71	A	76	LYS	1	0.779	0.896	5.425	2.463	2.463	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.055	-0.017	6.453	0.221	0.221	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.091	-0.018	2.577	-0.780	0.052	0.896	-0.264	-1.464	-0.001
74	A	79	LYS	1	0.937	0.963	6.052	1.133	1.133	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.114	0.054	7.570	0.107	0.107	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.857	-0.930	8.849	-0.694	-0.694	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.016	0.002	8.915	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.026	-0.013	3.122	-0.581	0.164	0.139	-0.150	-0.734	0.000
79	A	84	ILE	0	-0.072	-0.032	2.175	-4.657	-1.335	1.790	-1.316	-3.796	0.007
80	A	85	GLY	0	0.051	0.026	4.760	-0.154	0.059	-0.001	-0.011	-0.200	0.000
81	A	86	LEU	0	-0.048	-0.033	4.569	-1.174	-0.975	-0.001	-0.012	-0.187	0.000
82	A	87	LEU	0	-0.023	-0.013	6.559	0.615	0.615	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.848	-0.933	7.064	-1.529	-1.529	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.012	6.602	-1.096	-1.096	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.026	-0.005	8.555	0.579	0.579	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.013	-0.046	10.708	-0.139	-0.139	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.010	-0.002	13.531	0.062	0.062	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.033	0.022	16.599	0.101	0.101	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.936	0.965	18.565	0.482	0.482	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.009	0.000	21.382	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.064	0.033	17.904	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.900	-0.970	19.837	-0.648	-0.648	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.944	-0.980	20.998	-0.588	-0.588	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.094	-0.032	12.933	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.047	-0.059	15.343	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.921	-0.940	12.867	-1.041	-1.041	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.010	0.011	7.878	0.068	0.068	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.001	-0.005	7.043	0.013	0.013	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.014	0.009	2.730	-1.273	0.091	0.325	-0.363	-1.326	0.000
100	A	105	VAL	0	0.012	0.013	3.272	-1.862	-0.755	0.056	-0.477	-0.686	-0.005
101	A	106	THR	0	0.046	0.024	2.481	-4.462	-1.213	1.629	-1.303	-3.574	-0.007
102	A	107	HIS	0	0.086	0.034	4.626	0.307	0.881	-0.001	-0.088	-0.485	0.000
103	A	108	LEU	0	-0.073	-0.031	2.231	-11.343	-8.005	4.757	-2.701	-5.395	-0.007
104	A	109	MET	0	-0.021	-0.021	1.899	-8.870	-13.830	17.814	-5.274	-7.580	0.034
105	A	110	GLY	0	-0.024	-0.019	2.920	-2.983	-1.649	0.642	-0.199	-1.777	-0.007
106	A	111	ALA	0	0.003	0.022	3.906	0.160	0.323	0.001	-0.002	-0.162	0.000
107	A	112	ASP	-1	-0.793	-0.897	6.954	1.022	1.022	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.020	-0.004	8.607	0.075	0.075	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.018	-0.016	11.445	0.070	0.070	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.060	-0.031	8.727	0.045	0.045	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.085	0.043	11.785	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.014	-0.012	14.682	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.890	0.957	12.927	-1.229	-1.229	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.077	-0.036	15.032	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.012	0.010	17.652	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.949	0.993	20.568	-0.203	-0.203	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.007	0.009	18.729	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.002	-0.012	22.704	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.757	-0.881	23.561	0.086	0.086	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.891	-0.937	23.048	0.022	0.022	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.062	0.033	17.224	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.029	-0.021	19.002	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.034	-0.022	18.138	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.084	0.053	17.080	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.007	0.002	14.691	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.020	-0.027	13.383	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.063	-0.079	13.698	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.030	0.005	11.892	-0.093	-0.093	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.042	-0.015	8.420	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.019	-0.024	9.060	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.844	0.922	11.286	0.368	0.368	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.042	0.020	7.441	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.026	-0.016	6.027	-0.084	-0.084	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.867	0.927	7.808	0.268	0.268	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.031	0.030	5.882	0.000	0.000	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.017	-0.012	2.745	-1.311	-0.139	0.342	-0.235	-1.280	-0.002
137	A	142	HIS	0	-0.112	-0.088	6.014	0.054	0.054	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.032	-0.012	8.536	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.007	0.014	7.383	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.938	-0.971	9.344	-0.205	-0.205	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.060	-0.015	3.091	-0.428	0.124	0.078	-0.096	-0.534	0.000
142	A	147	ILE	0	-0.039	-0.026	6.078	-0.122	-0.122	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.014	-0.014	2.383	-1.066	0.410	1.688	-0.728	-2.436	-0.001
144	A	149	ARG	1	0.883	0.929	4.141	-0.738	-0.603	0.000	0.003	-0.137	0.000
145	A	150	ASP	-1	-0.874	-0.924	5.905	-0.171	-0.171	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.057	0.038	5.418	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.848	0.919	7.839	-0.306	-0.306	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.030	0.002	9.209	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.030	-0.032	8.954	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	155	ASN	0	0.023	0.021	5.164	-0.709	-0.709	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.041	-0.015	5.750	0.279	0.279	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.043	0.019	5.742	0.034	0.034	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.036	-0.026	7.815	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.020	0.003	9.143	0.202	0.202	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.961	-0.996	10.636	0.091	0.091	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.886	-0.931	13.451	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.119	-0.065	14.292	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.878	-0.924	12.081	-0.362	-0.362	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.054	-0.028	8.819	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.860	0.934	6.666	1.218	1.218	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.004	-0.003	2.291	-0.342	-0.264	1.415	-0.250	-1.244	-0.001
162	A	167	LEU	0	-0.041	-0.031	1.977	-3.356	-1.088	6.507	-3.174	-5.601	0.010
163	A	168	ASP	-1	-0.921	-0.959	2.131	-13.420	-11.256	7.092	-0.850	-8.407	0.007
164	A	169	PHE	0	0.022	-0.004	2.434	-15.542	-9.980	7.887	-3.807	-9.642	-0.037
165	A	170	GLY	0	0.065	0.060	4.036	2.927	3.438	0.000	-0.022	-0.489	0.000
166	A	171	LEU	0	-0.050	-0.032	2.864	-4.101	-2.706	0.262	-0.336	-1.321	0.004
167	A	172	ALA	0	-0.008	0.011	6.898	-0.179	-0.179	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.886	0.937	8.918	-0.417	-0.417	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.013	-0.015	10.888	-0.221	-0.221	0.000	0.000	0.000	0.000
170	A	175	THR	0	0.028	-0.001	13.001	0.034	0.034	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.865	-0.896	13.595	1.516	1.516	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.827	-0.933	7.331	3.663	3.663	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.852	-0.926	8.972	0.378	0.378	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.109	-0.059	11.690	-0.303	-0.303	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.048	-0.048	13.440	-0.115	-0.115	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.019	0.007	9.469	0.077	0.077	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.013	-0.007	3.028	-1.579	-0.611	0.145	-0.382	-0.731	0.002
178	A	183	VAL	0	0.031	0.032	9.954	-0.395	-0.395	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.012	0.007	13.865	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.022	-0.015	11.249	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.795	0.882	13.857	-0.439	-0.439	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.039	-0.022	16.628	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.004	-0.020	12.826	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.892	0.971	10.223	-0.255	-0.255	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.035	0.018	13.912	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.003	0.003	15.891	0.004	0.004	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.720	-0.866	16.483	0.124	0.124	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.023	-0.010	11.801	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.025	16.143	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.039	-0.012	18.865	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.066	-0.027	17.984	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.011	0.005	18.641	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.021	-0.022	17.862	0.013	0.013	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.019	-0.007	17.339	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.010	0.017	10.855	0.015	0.015	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.099	0.057	13.213	0.018	0.018	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.105	0.029	9.661	0.020	0.020	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.029	-0.015	10.919	0.024	0.024	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.033	-0.022	10.209	0.003	0.003	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.720	-0.849	6.999	0.413	0.413	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	0.002	10.304	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.018	0.005	13.364	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.015	10.901	0.010	0.010	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.010	10.794	0.015	0.015	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.047	0.018	12.953	0.003	0.003	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.093	-0.042	15.489	0.008	0.008	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.015	0.011	10.875	0.025	0.025	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.026	15.345	0.003	0.003	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	-0.009	17.425	0.005	0.005	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.870	-0.916	17.609	0.465	0.465	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.005	0.005	15.818	0.020	0.020	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.060	-0.014	19.847	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.118	-0.057	23.063	0.008	0.008	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.007	0.006	22.338	0.006	0.006	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.903	0.948	22.493	-0.245	-0.245	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.035	0.021	18.889	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.014	0.005	20.192	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.010	19.984	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.043	0.025	20.947	0.007	0.007	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.022	0.010	21.869	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.040	-0.037	22.620	0.033	0.033	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.836	-0.919	23.082	0.277	0.277	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.002	17.853	0.016	0.016	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.006	0.004	22.663	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.894	-0.950	25.753	0.270	0.270	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.024	0.018	19.703	0.013	0.013	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.025	0.008	22.006	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.908	0.959	24.441	-0.228	-0.228	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.034	-0.025	24.414	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.030	0.029	20.211	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.020	24.452	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.889	0.958	27.604	-0.199	-0.199	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.005	0.017	24.112	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.010	-0.007	23.532	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.012	0.012	27.020	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.050	-0.034	28.352	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.002	-0.008	27.438	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.059	0.044	29.553	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.014	-0.009	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.935	-0.985	29.131	0.010	0.010	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.037	0.024	24.780	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.006	-0.005	28.378	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.924	0.959	30.897	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.806	0.911	24.851	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.005	0.015	26.645	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.042	0.008	28.672	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.011	0.002	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.862	-0.963	31.750	0.032	0.032	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.001	0.003	33.062	0.004	0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.019	29.364	0.007	0.007	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.939	0.986	31.385	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.020	0.003	33.162	0.005	0.005	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.013	0.009	30.664	0.004	0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.014	0.006	28.678	0.006	0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.031	-0.039	32.668	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.104	-0.040	36.060	0.001	0.001	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.012	0.005	31.205	0.006	0.006	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.015	35.686	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.027	-0.008	34.874	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.005	0.002	31.690	0.003	0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.014	0.012	32.992	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.831	0.906	27.783	-0.081	-0.081	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.015	0.008	29.972	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.012	-0.012	30.237	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.083	0.030	23.300	0.010	0.010	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.026	0.015	28.702	0.009	0.009	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.063	-0.041	30.799	0.000	0.000	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.009	27.731	0.006	0.006	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.017	-0.011	23.862	0.014	0.014	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.009	-0.012	28.278	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.005	-0.002	30.662	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.005	0.014	26.031	0.002	0.002	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.017	-0.022	25.899	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.023	-0.003	26.976	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.002	0.011	25.510	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.061	0.026	22.857	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.016	23.103	0.005	0.005	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.825	-0.893	25.058	0.030	0.030	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.003	0.014	18.364	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.038	-0.005	19.408	0.001	0.001	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.836	-0.910	21.621	0.091	0.091	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.823	0.912	21.769	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.004	0.018	15.762	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.045	-0.015	18.372	0.008	0.008	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.012	0.018	20.754	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.001	-0.013	20.960	0.004	0.004	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.842	-0.923	21.424	0.035	0.035	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.077	0.032	17.522	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.919	-0.950	18.942	0.005	0.005	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.811	0.894	21.117	-0.022	-0.022	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.701	0.860	15.949	-0.106	-0.106	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.007	0.022	17.631	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.030	-0.005	15.245	0.003	0.003	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.057	0.021	11.721	0.005	0.005	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.015	0.002	13.824	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.008	-0.010	16.194	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.010	16.002	0.005	0.005	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.001	-0.003	13.879	0.012	0.012	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.038	17.843	0.000	0.000	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.084	-0.046	20.838	0.006	0.006	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.016	-0.004	22.694	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.078	-0.058	20.014	0.005	0.005	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.010	0.002	17.450	0.011	0.011	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.015	0.004	21.753	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.059	-0.021	23.987	0.002	0.002	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.054	-0.049	19.246	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.054	-0.037	19.556	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.793	-0.897	20.095	-0.203	-0.203	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.104	-0.050	19.896	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.998	-0.990	20.174	-0.234	-0.234	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.880	-0.928	17.613	-0.389	-0.389	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.781	-0.829	15.014	-0.182	-0.182	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.012	0.029	12.761	0.025	0.025	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.031	-0.029	11.770	0.013	0.013	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.008	-0.010	8.604	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.900	-0.940	10.689	-0.666	-0.666	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.023	-0.026	11.711	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.032	0.022	6.655	-0.206	-0.206	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.863	-0.900	11.286	-0.607	-0.607	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.045	0.013	9.078	-0.071	-0.071	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.047	-0.043	11.208	0.043	0.043	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.002	-0.005	6.045	0.055	0.055	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.706	-0.833	6.368	-0.497	-0.497	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.089	-0.018	10.421	0.066	0.066	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.930	0.972	13.296	0.643	0.643	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.961	13.197	-0.386	-0.386	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.030	-0.017	13.515	0.017	0.017	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.004	-0.004	14.880	0.009	0.009	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.029	-0.014	13.212	-0.076	-0.076	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.853	-0.945	13.988	-0.784	-0.784	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.869	-0.931	16.008	-0.596	-0.596	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.014	-0.016	10.293	-0.110	-0.110	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.895	0.979	11.819	0.691	0.691	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.033	0.007	13.532	-0.083	-0.083	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.016	12.824	-0.045	-0.045	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.042	-0.039	9.978	-0.236	-0.236	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.022	-0.010	11.895	-0.171	-0.171	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.929	15.365	-1.046	-1.046	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.941	-0.979	11.470	-1.688	-1.688	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.024	-0.017	11.391	-0.155	-0.155	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.049	-0.013	13.237	0.049	0.049	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.031	-0.018	16.147	0.039	0.039	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.012	10.189	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.024	-0.011	14.085	0.151	0.151	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.081	-0.037	12.613	-0.099	-0.099	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.949	11.571	-1.107	-1.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:R24)