FMO DATABASE

FMODB ID: P4QNX

Calculation Name: 3HUB-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-(6-chloro-5-{[(2r,5s)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1h-indol-3-yl)-n,n-dimethyl-2-oxoacetamide

ligand 3-letter code: 469

PDB ID: 3HUB

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

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	469=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5781524.793641
FMO2-HF: Nuclear repulsion	5640528.628235
FMO2-HF: Total energy	-140996.165406
FMO2-MP2: Total energy	-141407.15004

3D Structure

Snapshot

Ligand structure

469

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.
-259.546	-214.493	60.649	-27.150	-78.554	0.045

Interactive mode: IFIE and PIEDA for fragment #347(A:361:469)

Summations of interaction energy for fragment #347(A:361:469)

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.
-259.546	-214.493	60.649	-27.15	-78.554	-0.045

Interaction energy analysis for fragmet #347(A:361:469)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.957 / q_NPA : 1.009

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	0.851	0.898	15.243	13.614	13.614	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.092	0.064	18.333	0.159	0.159	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.005	0.019	13.281	-0.534	-0.534	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.036	13.969	0.832	0.832	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.840	0.884	16.156	12.436	12.436	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.045	0.012	13.695	0.544	0.544	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.981	-0.982	15.564	-15.641	-15.641	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.013	-0.008	11.215	-0.284	-0.284	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.017	-0.016	8.412	1.158	1.158	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.949	0.981	12.814	16.329	16.329	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.003	0.041	13.635	0.562	0.562	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.087	0.028	15.635	-0.358	-0.358	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.059	-0.022	6.859	0.013	0.013	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.796	-0.877	13.193	-12.928	-12.928	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.004	0.009	9.745	-0.812	-0.812	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.014	0.000	11.054	1.237	1.237	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.957	13.570	-13.509	-13.509	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.808	0.916	11.817	18.713	18.713	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.030	-0.038	9.056	-0.611	-0.611	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	0.015	12.052	0.761	0.761	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.013	-0.017	9.813	-0.736	-0.736	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.013	0.009	8.696	-0.982	-0.982	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.019	0.010	5.297	1.411	1.411	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.021	-0.019	5.996	-2.373	-2.373	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.002	0.013	1.949	-0.791	-0.560	6.528	-1.516	-5.244	0.003
26	A	31	GLY	0	0.012	-0.025	3.550	-5.515	-4.079	0.027	-0.538	-0.925	0.003
27	A	32	SER	0	-0.023	-0.017	4.837	-0.134	0.192	0.002	-0.039	-0.289	0.000
28	A	33	GLY	0	0.018	0.019	6.836	1.809	1.809	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.017	0.005	5.304	1.174	1.174	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.036	0.015	2.335	-18.657	-11.174	8.329	-3.928	-11.885	-0.046
31	A	36	GLY	0	0.070	0.055	4.006	-1.943	-1.515	0.001	-0.109	-0.320	0.000
32	A	37	SER	0	-0.042	-0.031	6.480	0.643	0.643	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.005	-0.010	2.088	-2.856	-2.647	4.881	-0.982	-4.108	-0.002
34	A	39	CYS	0	-0.059	-0.009	4.896	3.786	3.956	-0.001	-0.013	-0.156	0.000
35	A	40	ALA	0	0.035	0.032	3.173	-3.479	-3.005	0.030	-0.099	-0.405	0.000
36	A	41	ALA	0	0.005	0.006	5.293	2.021	2.078	-0.001	-0.004	-0.052	0.000
37	A	42	PHE	0	-0.015	-0.011	8.408	-0.407	-0.407	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.711	-0.842	10.270	-18.842	-18.842	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.049	-0.045	12.222	0.956	0.956	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.905	0.965	14.324	15.536	15.536	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.023	-0.037	12.063	0.626	0.626	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.019	0.023	15.108	0.394	0.394	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.001	0.014	9.818	-0.223	-0.223	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.961	0.983	5.845	20.472	20.472	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.004	-0.008	6.167	-0.281	-0.281	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.029	-0.021	2.383	-1.998	-1.445	3.520	-1.231	-2.843	0.000
47	A	52	VAL	0	0.012	-0.002	2.894	-5.403	-3.306	0.363	-0.907	-1.553	-0.009
48	A	53	LYS	1	0.734	0.812	2.647	41.889	44.596	1.767	-1.075	-3.399	0.006
49	A	54	LYS	1	0.847	0.932	4.262	22.208	22.389	0.004	-0.044	-0.141	0.000
50	A	55	LEU	0	0.016	-0.004	7.090	-0.331	-0.331	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.019	-0.013	9.251	1.394	1.394	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.892	0.940	12.451	16.384	16.384	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.084	0.056	12.214	0.305	0.305	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.072	0.005	13.998	0.331	0.331	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.023	0.003	17.573	0.521	0.521	0.000	0.000	0.000	0.000
56	A	61	SER	0	-0.002	-0.019	19.441	0.644	0.644	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.074	0.033	19.636	-0.530	-0.530	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.003	17.552	-0.389	-0.389	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.002	0.001	14.625	0.091	0.091	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.042	0.031	14.635	-0.995	-0.995	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.871	0.964	15.203	13.229	13.229	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.886	0.915	12.396	18.750	18.750	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.030	0.002	10.595	-1.891	-1.891	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.026	0.018	10.281	-0.824	-0.824	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.952	0.984	10.835	19.171	19.171	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.822	-0.876	4.746	-36.447	-36.323	-0.001	-0.005	-0.119	0.000
67	A	72	LEU	0	-0.009	-0.014	7.068	-1.133	-1.133	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.941	0.968	8.193	15.395	15.395	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.018	0.010	8.170	0.294	0.294	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.021	-0.010	2.756	-1.836	-0.392	0.478	-0.600	-1.322	0.002
71	A	76	LYS	1	0.782	0.872	6.614	16.968	16.968	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.041	-0.012	9.192	0.257	0.257	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.056	-0.009	8.131	0.989	0.989	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.919	0.959	9.490	15.329	15.329	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.107	0.050	11.423	0.134	0.134	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.860	-0.922	10.558	-18.062	-18.062	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	-0.002	9.667	-0.141	-0.141	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.001	0.003	8.309	-0.756	-0.756	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.092	-0.035	2.409	-2.534	-0.965	1.555	-0.536	-2.588	-0.003
80	A	85	GLY	0	0.132	0.071	5.540	1.042	1.042	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.069	-0.034	2.917	-4.823	-3.903	0.139	-0.309	-0.749	0.002
82	A	87	LEU	0	-0.019	-0.010	5.460	1.963	2.066	-0.001	-0.002	-0.100	0.000
83	A	88	ASP	-1	-0.846	-0.925	6.090	-17.817	-17.817	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.005	0.015	5.797	-2.545	-2.545	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.015	-0.006	7.766	1.747	1.747	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.007	-0.021	10.208	-0.791	-0.791	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.036	-0.017	12.982	0.402	0.402	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.044	0.004	15.670	0.700	0.700	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.924	0.939	18.203	11.245	11.245	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.007	-0.002	21.045	0.373	0.373	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.082	0.048	19.703	-0.534	-0.534	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.915	-0.979	21.171	-10.813	-10.813	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.934	-0.951	20.492	-12.022	-12.022	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.072	-0.013	13.213	-0.702	-0.702	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.009	-0.016	16.977	0.410	0.410	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.953	-0.972	12.232	-17.920	-17.920	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.026	0.013	7.866	0.679	0.679	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.013	-0.008	6.751	-1.227	-1.227	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.023	0.017	2.676	0.351	2.092	0.796	-0.841	-1.697	0.006
100	A	105	VAL	0	0.002	0.011	2.572	-10.519	-8.344	0.928	-1.185	-1.918	-0.016
101	A	106	THR	0	0.007	-0.003	2.446	-1.957	1.549	4.541	-1.842	-6.205	0.004
102	A	107	HIS	0	0.096	0.039	4.441	-2.103	-1.663	0.001	-0.034	-0.407	0.000
103	A	108	LEU	0	-0.070	-0.029	2.657	-14.943	-9.083	1.572	-2.294	-5.138	-0.002
104	A	109	MET	0	-0.027	-0.021	2.130	-2.093	-1.467	4.320	-1.638	-3.308	0.018
105	A	110	GLY	0	-0.028	-0.033	1.871	-7.990	-10.799	12.993	-4.424	-5.760	0.033
106	A	111	ALA	0	0.045	0.036	3.129	-7.850	-5.373	1.675	0.653	-4.805	-0.004
107	A	112	ASP	-1	-0.869	-0.930	2.399	-49.340	-44.804	1.552	-1.378	-4.710	-0.014
108	A	113	LEU	0	0.081	0.037	3.870	2.949	3.199	0.016	-0.027	-0.239	0.000
109	A	114	ASN	0	0.057	-0.011	5.885	4.041	4.041	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.109	-0.049	2.576	-3.218	-1.591	2.108	-1.477	-2.257	-0.019
111	A	116	ILE	0	0.022	0.023	5.498	1.398	1.398	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.051	-0.001	8.697	1.799	1.799	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.898	0.943	9.603	19.290	19.290	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.050	-0.024	11.227	1.053	1.053	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.017	-0.002	13.980	1.412	1.412	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.914	0.961	15.896	10.736	10.736	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.008	0.024	13.955	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.019	-0.021	18.113	0.343	0.343	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.734	-0.848	20.594	-11.716	-11.716	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.862	-0.926	22.208	-11.353	-11.353	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.036	0.013	14.352	0.028	0.028	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.017	-0.022	17.273	-0.817	-0.817	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.006	0.029	18.296	-0.561	-0.561	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.050	0.028	15.111	-0.252	-0.252	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.009	0.001	11.706	-0.787	-0.787	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.029	-0.022	14.204	-0.796	-0.796	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.038	16.583	-0.492	-0.492	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	-0.004	12.507	-0.652	-0.652	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.036	-0.011	11.725	-0.713	-0.713	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.015	-0.012	13.662	-0.173	-0.173	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.856	0.934	14.863	15.534	15.534	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.011	0.002	12.554	0.134	0.134	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.055	-0.043	13.534	-0.235	-0.235	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.863	0.934	15.463	13.149	13.149	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.038	0.035	12.520	0.382	0.382	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.023	0.017	11.313	0.310	0.310	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.100	-0.056	14.795	0.958	0.958	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.059	-0.020	18.132	0.725	0.725	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.006	-0.005	15.626	0.595	0.595	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.961	-0.984	17.650	-12.952	-12.952	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.044	0.005	12.637	-0.245	-0.245	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.013	-0.027	16.231	0.251	0.251	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.033	-0.012	9.298	1.457	1.457	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.823	0.885	14.073	16.460	16.460	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.851	-0.915	12.845	-22.139	-22.139	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.037	0.038	11.026	-2.323	-2.323	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.803	0.888	9.681	26.326	26.326	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.081	0.018	8.887	-1.779	-1.779	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.024	0.007	5.294	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.065	-0.042	4.958	-9.117	-8.803	0.000	-0.012	-0.302	0.000
151	A	156	LEU	0	-0.037	-0.004	5.832	0.628	0.628	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.027	0.012	2.899	-2.382	-1.286	1.372	-0.528	-1.940	0.000
153	A	158	VAL	0	-0.027	-0.006	3.976	2.615	2.505	0.034	0.450	-0.373	0.000
154	A	159	ASN	0	-0.024	-0.017	6.457	-0.174	-0.174	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.923	-0.986	7.676	-18.219	-18.219	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.889	-0.925	10.870	-15.394	-15.394	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.154	-0.092	11.187	0.437	0.437	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.829	-0.874	10.461	-17.833	-17.833	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.031	-0.021	8.184	-1.581	-1.581	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.829	0.897	4.801	25.804	25.804	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.002	-0.002	5.841	-2.978	-2.978	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.032	-0.022	2.476	-6.253	-3.917	1.119	-0.532	-2.923	-0.006
163	A	168	ASP	-1	-0.853	-0.938	5.494	-37.463	-37.463	0.000	0.000	0.000	0.000
164	A	169	PHE	0	-0.041	-0.026	5.641	2.836	2.836	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.109	0.034	9.781	1.126	1.126	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.136	-0.058	11.468	1.824	1.824	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.050	0.044	10.334	-1.544	-1.544	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.831	0.867	6.654	34.555	34.555	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.058	-0.013	9.958	1.504	1.504	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.099	-0.073	9.085	1.389	1.389	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.772	-0.814	3.903	-50.131	-49.655	0.002	-0.104	-0.374	-0.001
172	A	177	ASP	-1	-0.720	-0.838	5.298	-33.857	-33.857	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.769	-0.829	7.440	-22.390	-22.390	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.039	-0.041	5.309	-3.831	-3.831	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.094	-0.050	5.743	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.037	-0.036	8.230	2.083	2.083	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.057	-0.045	7.192	1.479	1.479	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.036	-0.018	11.450	0.530	0.530	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.092	0.036	8.924	1.146	1.146	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.025	0.055	10.770	0.343	0.343	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.868	0.920	13.894	14.532	14.532	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.016	-0.026	14.578	0.201	0.201	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.047	-0.058	13.070	0.060	0.060	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.882	0.953	16.126	18.320	18.320	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.052	0.029	19.031	0.586	0.586	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.013	-0.008	22.083	-0.104	-0.104	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.717	-0.858	24.782	-12.202	-12.202	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.019	-0.010	19.618	0.039	0.039	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.080	-0.040	21.120	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.025	-0.015	24.076	0.219	0.219	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.052	-0.013	24.563	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.018	-0.012	26.166	0.408	0.408	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.056	-0.014	26.030	-0.197	-0.197	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.015	0.008	25.851	-0.492	-0.492	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.050	-0.005	20.495	-0.340	-0.340	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.077	0.042	23.792	0.045	0.045	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.074	0.023	20.159	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.023	-0.011	20.589	-0.701	-0.701	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.033	-0.022	19.217	0.056	0.056	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.741	-0.862	16.861	-18.157	-18.157	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.003	0.003	17.574	-0.517	-0.517	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.014	0.009	20.040	0.469	0.469	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.001	-0.009	15.461	0.026	0.026	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	0.002	15.616	-0.451	-0.451	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.053	0.029	17.093	0.142	0.142	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.110	-0.045	17.622	0.418	0.418	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.010	0.000	12.517	0.053	0.053	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.033	0.028	15.800	0.118	0.118	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.003	-0.011	18.358	0.414	0.414	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.834	-0.881	13.403	-17.569	-17.569	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.024	-0.009	13.060	0.043	0.043	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.026	0.021	16.709	0.459	0.459	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.100	-0.059	19.956	0.495	0.495	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.013	0.006	17.309	0.485	0.485	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.917	0.959	16.950	11.394	11.394	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.026	15.434	0.180	0.180	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.025	0.020	17.834	0.683	0.683	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.003	-0.025	19.930	0.726	0.726	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.016	0.021	18.993	-0.356	-0.356	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.038	-0.032	20.253	0.441	0.441	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.027	-0.054	20.953	-0.481	-0.481	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.922	-0.955	22.683	-11.437	-11.437	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.014	-0.006	22.297	-0.253	-0.253	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.053	0.018	25.019	0.047	0.047	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.863	-0.891	25.226	-10.984	-10.984	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.097	0.032	20.251	-0.351	-0.351	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.009	0.011	24.593	0.106	0.106	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.922	0.964	27.579	10.065	10.065	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.027	-0.010	23.900	0.317	0.317	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.008	0.010	23.608	0.160	0.160	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.020	-0.016	27.178	0.230	0.230	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.938	0.973	29.891	9.680	9.680	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.014	0.012	25.700	0.218	0.218	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.027	-0.038	28.232	0.238	0.238	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.023	31.080	0.156	0.156	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.022	0.003	33.357	-0.194	-0.194	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	-0.002	34.195	0.059	0.059	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.026	0.021	35.809	0.223	0.223	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.021	-0.010	38.836	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.922	-0.956	37.457	-8.141	-8.141	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.031	0.016	32.506	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.003	0.001	36.571	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.912	0.945	38.836	7.341	7.341	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.775	0.847	33.847	9.255	9.255	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.080	-0.018	34.416	-0.246	-0.246	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.022	0.004	35.210	0.321	0.321	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.018	0.019	35.215	0.277	0.277	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.861	-0.938	37.084	-7.538	-7.538	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.010	0.011	36.577	0.016	0.016	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.044	0.013	34.895	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.938	0.971	36.829	7.574	7.574	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.013	-0.005	39.706	0.126	0.126	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.013	-0.001	34.408	0.122	0.122	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.031	0.016	34.862	0.027	0.027	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.042	-0.029	38.462	-0.032	-0.032	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.105	-0.048	40.372	0.118	0.118	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.003	0.008	35.559	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.023	-0.002	39.395	0.243	0.243	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.024	-0.031	39.423	-0.301	-0.301	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.028	0.003	34.547	0.072	0.072	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.010	0.011	37.784	-0.098	-0.098	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.870	0.918	32.387	8.991	8.991	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.027	0.005	30.557	0.217	0.217	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.002	-0.019	33.221	-0.204	-0.204	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.078	0.036	26.895	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.037	0.027	29.761	-0.225	-0.225	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.052	-0.034	31.764	0.031	0.031	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.044	-0.010	26.366	0.013	0.013	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.035	-0.024	23.213	-0.304	-0.304	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.006	0.006	27.359	0.118	0.118	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.032	-0.024	28.416	-0.164	-0.164	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.021	0.000	26.177	-0.043	-0.043	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.011	-0.012	27.059	0.623	0.623	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.040	0.016	28.654	-0.185	-0.185	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.034	0.012	28.536	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.030	24.502	-0.222	-0.222	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.008	-0.006	25.808	-0.253	-0.253	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.864	-0.910	28.154	-9.533	-9.533	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.024	0.009	22.433	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	285	LEU	0	-0.010	-0.021	21.939	-0.158	-0.158	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.845	-0.919	25.330	-9.513	-9.513	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.877	0.948	27.560	9.681	9.681	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.006	20.893	-0.212	-0.212	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.048	-0.003	21.995	-0.230	-0.230	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.007	0.005	25.628	0.462	0.462	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.037	0.006	27.687	-0.284	-0.284	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.834	-0.906	29.091	-9.675	-9.675	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.069	0.026	26.518	0.076	0.076	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.835	-0.875	27.987	-10.074	-10.074	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.803	0.890	30.401	9.045	9.045	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.702	0.862	23.813	12.139	12.139	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.010	0.019	24.319	0.087	0.087	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.045	0.009	24.120	-0.509	-0.509	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.071	0.020	19.390	0.090	0.090	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.007	21.471	0.049	0.049	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.002	-0.011	23.546	0.164	0.164	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.017	-0.003	22.332	0.262	0.262	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.011	-0.008	18.910	0.098	0.098	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.040	23.005	0.159	0.159	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.125	-0.076	26.044	0.285	0.285	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	0.004	26.979	-0.137	-0.137	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.110	-0.098	21.461	-0.128	-0.128	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.009	0.000	20.273	-0.317	-0.317	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.004	0.001	24.487	-0.101	-0.101	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.102	-0.063	24.048	0.354	0.354	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.044	-0.045	20.720	-0.236	-0.236	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.105	-0.074	22.336	0.209	0.209	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.830	-0.912	22.834	-10.603	-10.603	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.083	-0.032	23.485	-0.329	-0.329	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.969	-0.984	25.630	-9.980	-9.980	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.894	-0.936	19.751	-13.683	-13.683	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.847	19.421	-13.043	-13.043	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.016	0.006	17.795	0.294	0.294	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.052	-0.027	19.136	-0.430	-0.430	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.005	-0.015	16.062	-0.099	-0.099	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.914	-0.949	17.804	-12.280	-12.280	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.015	-0.013	17.765	-0.667	-0.667	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.079	-0.084	13.049	-0.274	-0.274	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.816	-0.872	17.428	-12.110	-12.110	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.001	-0.004	16.621	-0.603	-0.603	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.073	-0.075	17.947	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.051	0.019	18.437	0.199	0.199	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.868	-0.890	14.034	-17.725	-17.725	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.076	-0.065	17.278	-0.118	-0.118	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.918	0.970	19.692	12.791	12.791	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.963	21.905	-11.967	-11.967	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.010	-0.006	21.073	0.400	0.400	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.026	0.010	23.833	-0.209	-0.209	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.017	-0.010	20.417	-0.354	-0.354	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.939	20.577	-11.728	-11.728	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.905	-0.950	22.052	-10.642	-10.642	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.021	-0.020	17.504	-0.463	-0.463	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.903	0.965	17.051	12.620	12.620	0.000	0.000	0.000	0.000
334	A	339	SER	0	-0.002	-0.005	17.440	-0.399	-0.399	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.043	0.028	17.584	-0.155	-0.155	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.054	-0.041	11.939	-0.701	-0.701	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.019	-0.005	13.510	-0.702	-0.702	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.828	-0.915	15.755	-12.439	-12.439	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.889	-0.913	11.995	-15.621	-15.621	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.025	-0.012	10.686	-0.583	-0.583	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.061	-0.015	12.558	-0.043	-0.043	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.056	-0.054	15.354	0.143	0.143	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.048	-0.006	8.980	-0.058	-0.058	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.011	12.852	0.629	0.629	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.086	-0.045	11.503	-0.558	-0.558	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.922	-0.947	10.431	-15.101	-15.101	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:469)