FMO DATABASE

FMODB ID: PKY3P

Calculation Name: 3HL7-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1h-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

ligand 3-letter code: I47

PDB ID: 3HL7

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

Apendix: None

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
LigandResidueName	I47
LigandFragmentNumber	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5811090.516891
FMO2-HF: Nuclear repulsion	5670484.000384
FMO2-HF: Total energy	-140606.516506
FMO2-MP2: Total energy	-141015.980735

3D Structure

Snapshot

Ligand structure

I47

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.
-87.013	-48.270	39.915	-21.081	-57.575	-0.009

Interactive mode: IFIE and PIEDA for fragment #347(A:401:I47)

Summations of interaction energy for fragment #347(A:401:I47)

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.
-87.013	-48.27	39.915	-21.081	-57.575	0.009

Interaction energy analysis for fragmet #347(A:401:I47)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.022

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	THR	1	0.839	0.909	19.179	-0.313	-0.313	0.000	0.000	0.000	0.000
2	A	7	PHE	0	0.072	0.048	13.649	-0.015	-0.015	0.000	0.000	0.000	0.000
3	A	8	TYR	0	-0.005	-0.001	14.331	-0.057	-0.057	0.000	0.000	0.000	0.000
4	A	9	ARG	1	0.961	0.987	16.310	-0.184	-0.184	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.029	0.010	14.826	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.918	-0.959	16.388	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.038	0.010	11.840	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.074	0.040	9.463	0.049	0.049	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.955	0.994	13.427	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.124	-0.073	12.172	0.112	0.112	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.005	-0.001	14.865	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	17	TRP	0	0.036	0.013	6.886	0.126	0.126	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.933	-0.977	13.405	0.321	0.321	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.026	0.016	10.093	0.143	0.143	0.000	0.000	0.000	0.000
15	A	20	PRO	0	-0.014	-0.005	11.723	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.882	-0.967	14.035	0.154	0.154	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.876	0.964	12.167	-0.744	-0.744	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.047	-0.039	9.347	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.001	-0.013	12.321	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.020	-0.020	13.032	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.007	0.008	9.962	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.018	-0.002	9.196	0.059	0.059	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.002	-0.006	7.748	-0.534	-0.534	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.012	0.004	2.785	-1.299	0.235	0.252	-0.340	-1.445	0.000
25	A	30	GLY	0	0.011	0.010	2.503	-6.371	-3.843	1.388	-1.523	-2.393	-0.016
26	A	31	SER	0	-0.040	-0.018	3.499	0.600	1.262	0.009	0.138	-0.808	0.000
27	A	32	GLY	0	0.066	0.025	2.117	-7.169	-3.997	2.614	-2.462	-3.324	-0.006
28	A	33	ALA	0	0.032	0.026	3.069	0.124	-0.153	0.047	0.932	-0.701	0.002
29	A	34	TYR	0	-0.030	-0.028	5.580	1.216	1.216	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.036	0.015	7.057	0.232	0.232	0.000	0.000	0.000	0.000
31	A	36	SER	0	-0.023	0.012	6.190	-0.658	-0.658	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.023	0.014	2.578	-3.826	0.722	3.681	-1.532	-6.698	0.011
33	A	38	CYS	0	-0.051	-0.004	4.934	-1.701	-1.455	-0.001	-0.015	-0.230	0.000
34	A	39	ALA	0	0.017	0.013	5.288	0.275	0.275	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.008	-0.002	6.398	0.157	0.157	0.000	0.000	0.000	0.000
36	A	41	PHE	0	-0.005	0.003	9.258	0.137	0.137	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.762	-0.871	10.461	0.594	0.594	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.046	-0.039	12.336	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.896	0.963	14.841	-0.454	-0.454	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.013	-0.044	12.434	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.001	0.010	15.228	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.006	0.019	9.866	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.951	0.972	7.716	0.748	0.748	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.012	0.001	6.110	0.350	0.350	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.013	0.007	2.607	-3.078	-1.083	2.983	-1.387	-3.590	0.010
46	A	51	VAL	0	-0.006	-0.009	2.761	-3.299	-1.162	0.424	-1.023	-1.538	-0.014
47	A	52	LYS	1	0.814	0.872	2.988	-14.163	-9.122	1.400	-1.939	-4.502	0.021
48	A	53	LYS	1	0.831	0.924	4.392	-1.023	-0.767	0.004	-0.055	-0.205	0.000
49	A	54	LEU	0	0.008	0.007	6.901	-0.136	-0.136	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.046	-0.041	9.770	-0.489	-0.489	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.890	0.945	12.567	-0.442	-0.442	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.055	0.037	12.357	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	58	PHE	0	0.067	0.011	14.072	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	59	GLN	0	-0.028	0.001	17.547	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.039	0.009	19.068	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.097	0.056	19.206	0.056	0.056	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.001	0.005	17.024	0.039	0.039	0.000	0.000	0.000	0.000
58	A	63	HIS	0	-0.085	-0.057	15.100	0.031	0.031	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.052	0.029	14.326	0.118	0.118	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.839	0.932	15.028	-0.297	-0.297	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.894	0.962	11.221	-0.820	-0.820	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.010	-0.010	10.318	0.224	0.224	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.014	0.015	10.264	0.169	0.169	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.783	0.862	10.857	-0.506	-0.506	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.802	-0.875	4.263	3.818	4.030	0.000	-0.021	-0.191	0.000
66	A	71	LEU	0	-0.016	0.003	6.920	0.193	0.193	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.889	0.939	8.519	-0.711	-0.711	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.030	-0.003	8.029	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.002	-0.014	2.714	-1.190	-0.111	0.753	-0.303	-1.529	-0.001
70	A	75	LYS	1	0.783	0.874	6.552	-1.031	-1.031	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.048	-0.012	9.295	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	77	MET	0	-0.080	-0.013	8.280	-0.208	-0.208	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.928	0.961	9.746	-0.565	-0.565	0.000	0.000	0.000	0.000
74	A	79	HIS	0	0.100	0.043	11.555	-0.106	-0.106	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.831	-0.904	11.078	0.041	0.041	0.000	0.000	0.000	0.000
76	A	81	ASN	0	-0.019	-0.010	10.250	0.020	0.020	0.000	0.000	0.000	0.000
77	A	82	VAL	0	-0.025	-0.011	8.179	-0.251	-0.251	0.000	0.000	0.000	0.000
78	A	83	ILE	0	-0.037	-0.005	2.864	-2.202	-0.200	0.571	-0.514	-2.060	0.003
79	A	84	GLY	0	0.081	0.042	6.099	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.057	-0.017	3.092	0.315	1.021	0.367	-0.193	-0.879	-0.001
81	A	86	LEU	0	-0.012	-0.004	5.166	-0.689	-0.600	-0.001	-0.007	-0.082	0.000
82	A	87	ASP	-1	-0.863	-0.917	5.867	0.733	0.733	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.015	-0.005	5.616	0.592	0.704	-0.001	-0.004	-0.106	0.000
84	A	89	PHE	0	-0.016	0.001	7.685	-0.354	-0.354	0.000	0.000	0.000	0.000
85	A	90	THR	0	-0.003	-0.037	10.447	0.110	0.110	0.000	0.000	0.000	0.000
86	A	91	PRO	0	-0.024	-0.011	13.232	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.034	0.007	16.366	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.926	0.951	18.163	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	94	SER	0	0.009	-0.006	20.902	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.070	0.039	19.949	0.035	0.035	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.932	-0.972	21.186	0.368	0.368	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.925	-0.945	20.560	0.382	0.382	0.000	0.000	0.000	0.000
93	A	98	PHE	0	-0.056	-0.019	13.297	0.039	0.039	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.034	-0.046	17.409	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.927	-0.952	13.236	0.771	0.771	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.017	0.003	8.045	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.022	0.019	7.432	0.053	0.053	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.020	0.008	2.900	-0.844	-0.833	2.329	-0.524	-1.816	0.004
99	A	104	VAL	0	0.019	0.012	3.201	-2.309	-1.162	1.491	-0.618	-2.020	-0.006
100	A	105	THR	0	0.021	-0.007	2.374	-2.795	-1.154	5.536	-1.407	-5.770	-0.004
101	A	106	HIS	0	0.079	0.031	4.404	-0.973	-0.613	0.013	0.030	-0.402	0.000
102	A	107	LEU	0	-0.088	-0.050	2.391	-5.256	-1.728	2.083	-1.919	-3.692	0.001
103	A	108	MET	0	0.001	0.005	1.968	-7.287	-11.412	12.214	-3.494	-4.595	0.019
104	A	109	GLY	0	-0.045	-0.023	2.768	-6.479	-4.675	0.509	-0.619	-1.694	-0.010
105	A	110	ALA	0	0.006	0.012	5.358	-0.805	-0.805	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.797	-0.870	3.065	-9.549	-8.030	0.115	-0.548	-1.086	-0.003
107	A	112	LEU	0	0.075	0.011	5.116	1.301	1.375	-0.001	-0.002	-0.071	0.000
108	A	113	ASN	0	-0.052	-0.024	5.992	0.966	0.966	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.090	-0.073	4.308	-1.077	-0.820	-0.001	-0.018	-0.238	0.000
110	A	115	ILE	0	0.008	0.022	7.819	0.434	0.434	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.015	0.004	10.984	0.307	0.307	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.865	0.933	9.349	0.841	0.841	0.000	0.000	0.000	0.000
113	A	118	CYS	0	-0.082	-0.035	12.247	0.021	0.021	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.057	0.027	14.448	0.052	0.052	0.000	0.000	0.000	0.000
115	A	120	LYS	1	0.841	0.942	16.559	0.437	0.437	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.064	0.037	14.641	0.005	0.005	0.000	0.000	0.000	0.000
117	A	122	THR	0	0.024	0.018	18.894	0.042	0.042	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.744	-0.878	20.891	-0.439	-0.439	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.883	-0.935	22.508	-0.398	-0.398	0.000	0.000	0.000	0.000
120	A	125	HIS	0	-0.028	-0.028	16.921	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.017	-0.007	17.837	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	127	GLN	0	0.002	0.001	18.763	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.071	0.041	15.989	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.002	-0.003	12.995	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.024	-0.030	15.235	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	131	TYR	0	-0.054	-0.052	17.187	0.023	0.023	0.000	0.000	0.000	0.000
127	A	132	GLN	0	0.034	-0.001	13.371	0.086	0.086	0.000	0.000	0.000	0.000
128	A	133	ILE	0	-0.027	-0.003	12.172	0.044	0.044	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.018	-0.019	14.486	0.094	0.094	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.815	0.909	15.592	0.221	0.221	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.033	0.013	13.856	0.082	0.082	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.050	-0.037	14.072	0.089	0.089	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.870	0.935	15.935	0.124	0.124	0.000	0.000	0.000	0.000
134	A	139	TYR	0	0.041	0.035	12.466	0.047	0.047	0.000	0.000	0.000	0.000
135	A	140	ILE	0	0.014	0.019	11.064	0.047	0.047	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.097	-0.081	14.470	0.053	0.053	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.061	-0.026	17.867	0.028	0.028	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.016	0.012	15.423	0.022	0.022	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.932	-0.961	17.507	0.150	0.150	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.065	-0.012	12.066	0.028	0.028	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.025	-0.024	15.538	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.038	-0.031	8.567	0.320	0.320	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.877	0.898	12.596	0.005	0.005	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.876	-0.959	10.565	-0.697	-0.697	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.037	0.048	9.972	-0.267	-0.267	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.809	0.897	7.281	1.407	1.407	0.000	0.000	0.000	0.000
147	A	152	PRO	0	0.047	0.023	8.215	-0.468	-0.468	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.002	-0.007	3.832	-0.914	-0.625	0.000	-0.036	-0.253	0.000
149	A	154	ASN	0	-0.025	-0.013	3.180	-5.095	-3.714	0.075	-0.492	-0.964	-0.004
150	A	155	LEU	0	-0.001	0.009	4.882	1.176	1.279	-0.001	-0.005	-0.098	0.000
151	A	156	ALA	0	0.026	0.010	4.562	-1.413	-1.075	0.000	-0.036	-0.302	0.000
152	A	157	VAL	0	-0.022	-0.027	5.947	1.392	1.392	0.000	0.000	0.000	0.000
153	A	158	ASN	0	0.043	0.016	7.029	-0.725	-0.725	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.953	-0.997	9.276	-1.186	-1.186	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.898	-0.942	12.282	-0.595	-0.595	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.079	-0.041	13.107	0.079	0.079	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.906	-0.923	10.788	-0.358	-0.358	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.043	-0.023	9.533	-0.297	-0.297	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.871	0.929	5.205	0.339	0.339	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.007	0.001	7.763	-0.706	-0.706	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.006	-0.001	2.426	-3.326	0.233	1.059	-0.911	-3.708	0.004
162	A	167	ASP	-1	-0.893	-0.965	3.916	-2.102	-1.287	0.004	-0.234	-0.585	-0.001
163	A	168	PHE	0	0.006	0.010	5.758	-0.090	-0.090	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.061	0.028	8.646	0.238	0.238	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.029	-0.015	6.178	0.075	0.075	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.010	0.011	10.388	0.071	0.071	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.719	0.834	13.633	-0.282	-0.282	0.000	0.000	0.000	0.000
168	A	173	HIS	0	0.044	0.017	6.781	0.320	0.320	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.072	-0.042	11.521	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.750	-0.839	13.996	0.053	0.053	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.766	-0.883	12.029	0.283	0.283	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.798	-0.892	8.069	-0.732	-0.732	0.000	0.000	0.000	0.000
173	A	178	MET	0	-0.072	-0.004	12.265	0.010	0.010	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.062	-0.061	15.150	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.005	0.008	16.467	0.015	0.015	0.000	0.000	0.000	0.000
176	A	181	TYR	0	-0.024	-0.018	9.201	0.050	0.050	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.038	0.000	13.865	0.013	0.013	0.000	0.000	0.000	0.000
178	A	183	ALA	0	-0.031	-0.008	11.447	-0.045	-0.045	0.000	0.000	0.000	0.000
179	A	184	THR	0	-0.027	-0.045	10.223	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.930	0.935	12.780	0.023	0.023	0.000	0.000	0.000	0.000
181	A	186	TRP	0	-0.029	0.002	13.141	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	187	TYR	0	-0.020	-0.036	11.853	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.828	0.927	14.865	0.252	0.252	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.032	0.021	17.747	0.023	0.023	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.020	0.013	21.084	0.025	0.025	0.000	0.000	0.000	0.000
186	A	191	GLU	-1	-0.749	-0.883	23.908	-0.140	-0.140	0.000	0.000	0.000	0.000
187	A	192	ILE	0	0.016	0.002	18.943	0.022	0.022	0.000	0.000	0.000	0.000
188	A	193	MET	0	-0.067	-0.015	19.268	0.021	0.021	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.041	-0.029	23.568	0.019	0.019	0.000	0.000	0.000	0.000
190	A	195	ASN	0	-0.055	-0.016	24.514	0.009	0.009	0.000	0.000	0.000	0.000
191	A	196	TRP	0	-0.014	0.002	25.921	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	MET	0	0.015	-0.010	24.959	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	198	HIS	0	-0.050	-0.021	25.015	0.014	0.014	0.000	0.000	0.000	0.000
194	A	199	TYR	0	0.011	0.048	19.432	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	ASN	0	0.108	0.088	23.247	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	GLN	0	0.105	0.018	19.113	0.005	0.005	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.020	-0.032	19.861	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.049	-0.030	18.182	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.693	-0.832	15.847	-0.363	-0.363	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.008	0.001	16.982	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	206	TRP	0	-0.003	0.007	19.018	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.012	-0.030	14.535	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.014	0.009	15.416	-0.090	-0.090	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.045	0.026	16.672	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	210	CYS	0	-0.098	-0.046	16.646	0.022	0.022	0.000	0.000	0.000	0.000
206	A	211	ILE	0	0.014	0.015	12.179	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	212	MET	0	0.026	0.024	15.139	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.003	0.000	17.974	0.022	0.022	0.000	0.000	0.000	0.000
209	A	214	GLU	-1	-0.873	-0.908	13.749	-0.765	-0.765	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.022	-0.012	13.253	0.002	0.002	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.002	0.015	16.970	0.038	0.038	0.000	0.000	0.000	0.000
212	A	217	THR	0	-0.072	-0.044	20.326	0.046	0.046	0.000	0.000	0.000	0.000
213	A	218	GLY	0	-0.022	-0.008	17.969	0.042	0.042	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.893	0.943	18.026	0.330	0.330	0.000	0.000	0.000	0.000
215	A	220	THR	0	0.031	0.026	15.344	0.001	0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.002	0.013	17.564	0.051	0.051	0.000	0.000	0.000	0.000
217	A	222	PHE	0	-0.010	-0.016	19.098	0.048	0.048	0.000	0.000	0.000	0.000
218	A	223	PRO	0	0.030	0.016	18.157	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	224	GLY	0	0.006	-0.005	19.168	0.034	0.034	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.070	-0.056	19.235	0.006	0.006	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.832	-0.921	21.179	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	227	HIS	0	0.095	0.035	20.213	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	228	ILE	0	-0.038	-0.010	23.362	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.867	-0.929	23.753	-0.138	-0.138	0.000	0.000	0.000	0.000
225	A	230	GLN	0	0.030	0.006	19.417	0.001	0.001	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.011	0.002	23.134	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.896	0.960	25.927	0.074	0.074	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.032	-0.005	22.666	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	234	ILE	0	0.020	0.013	21.810	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.004	-0.019	25.548	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.917	0.976	28.517	0.153	0.153	0.000	0.000	0.000	0.000
232	A	237	LEU	0	0.020	0.018	25.119	0.004	0.004	0.000	0.000	0.000	0.000
233	A	238	VAL	0	-0.001	-0.017	26.664	0.005	0.005	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.013	0.023	29.648	0.009	0.009	0.000	0.000	0.000	0.000
235	A	240	THR	0	-0.020	-0.011	31.676	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	PRO	0	0.000	-0.011	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	GLY	0	0.040	0.031	34.478	0.005	0.005	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.026	-0.005	37.574	0.003	0.003	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.960	-0.983	37.101	-0.058	-0.058	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.033	0.014	31.316	0.005	0.005	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.022	0.000	35.398	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.905	0.955	37.237	0.034	0.034	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.772	0.865	33.628	0.066	0.066	0.000	0.000	0.000	0.000
244	A	249	ILE	0	-0.017	0.018	33.053	0.003	0.003	0.000	0.000	0.000	0.000
245	A	250	SER	0	0.006	0.004	34.932	0.004	0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.026	0.013	33.508	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	GLU	-1	-0.804	-0.914	35.644	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	SER	0	-0.012	-0.008	34.528	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.024	0.002	32.453	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.873	0.936	33.877	0.009	0.009	0.000	0.000	0.000	0.000
251	A	256	ASN	0	0.031	0.021	36.790	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	257	TYR	0	0.005	0.019	30.264	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	ILE	0	0.012	-0.012	31.865	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	GLN	0	-0.066	-0.044	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.031	-0.020	37.622	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.092	-0.024	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.020	-0.010	36.609	0.004	0.004	0.000	0.000	0.000	0.000
258	A	263	GLN	0	-0.020	-0.005	36.550	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	264	MET	0	0.028	0.005	31.400	0.001	0.001	0.000	0.000	0.000	0.000
260	A	265	PRO	0	-0.024	0.005	35.681	0.000	0.000	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.965	0.995	30.859	0.166	0.166	0.000	0.000	0.000	0.000
262	A	267	MET	0	-0.045	-0.013	31.048	0.003	0.003	0.000	0.000	0.000	0.000
263	A	268	ASN	0	0.002	-0.009	32.827	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	269	PHE	0	0.087	0.025	26.128	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.039	0.025	29.899	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	271	ASN	0	-0.044	-0.030	32.211	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	VAL	0	-0.034	-0.015	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	273	PHE	0	-0.021	-0.011	23.086	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	274	ILE	0	0.014	0.019	27.744	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	GLY	0	-0.041	-0.025	29.543	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	276	ALA	0	-0.016	0.007	26.158	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	277	ASN	0	0.040	0.005	27.053	0.048	0.048	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.023	0.000	28.503	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	279	LEU	0	0.025	0.014	28.554	0.007	0.007	0.000	0.000	0.000	0.000
275	A	280	ALA	0	0.046	0.024	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	281	VAL	0	-0.044	-0.028	25.808	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	282	ASP	-1	-0.794	-0.867	27.965	-0.193	-0.193	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.003	0.002	22.778	0.011	0.011	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.027	-0.004	21.503	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.984	-0.991	25.029	-0.189	-0.189	0.000	0.000	0.000	0.000
281	A	286	LYS	1	0.832	0.902	27.316	0.201	0.201	0.000	0.000	0.000	0.000
282	A	287	MET	0	-0.010	0.006	20.591	0.003	0.003	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.051	-0.017	21.155	0.007	0.007	0.000	0.000	0.000	0.000
284	A	289	VAL	0	0.010	0.014	24.905	0.020	0.020	0.000	0.000	0.000	0.000
285	A	290	LEU	0	-0.010	-0.007	26.955	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	291	ASP	-1	-0.813	-0.908	28.004	-0.079	-0.079	0.000	0.000	0.000	0.000
287	A	292	SER	0	0.041	0.025	25.586	0.000	0.000	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.849	-0.915	27.403	-0.058	-0.058	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.819	0.899	29.978	0.078	0.078	0.000	0.000	0.000	0.000
290	A	295	ARG	1	0.745	0.874	23.216	0.184	0.184	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.035	0.013	24.237	0.015	0.015	0.000	0.000	0.000	0.000
292	A	297	THR	0	0.037	-0.001	24.072	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.085	0.026	19.942	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.018	0.005	21.953	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	GLN	0	-0.004	-0.008	24.308	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	301	ALA	0	-0.013	-0.016	22.725	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	302	LEU	0	-0.025	-0.011	20.256	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	303	ALA	0	0.031	0.036	24.324	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	HIS	0	-0.096	-0.049	26.427	0.001	0.001	0.000	0.000	0.000	0.000
300	A	305	ALA	0	0.026	-0.002	27.756	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	306	TYR	0	-0.089	-0.076	22.021	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	307	PHE	0	-0.007	-0.007	21.015	-0.028	-0.028	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.004	0.008	25.589	0.011	0.011	0.000	0.000	0.000	0.000
304	A	309	GLN	0	-0.085	-0.040	24.923	0.029	0.029	0.000	0.000	0.000	0.000
305	A	310	TYR	0	-0.033	-0.028	21.374	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	311	HIS	0	-0.081	-0.046	23.222	0.026	0.026	0.000	0.000	0.000	0.000
307	A	312	ASP	-1	-0.790	-0.902	24.058	-0.077	-0.077	0.000	0.000	0.000	0.000
308	A	313	PRO	0	-0.093	-0.040	24.298	0.008	0.008	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.983	-0.979	25.821	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.912	-0.951	20.742	-0.041	-0.041	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.790	-0.850	20.158	-0.199	-0.199	0.000	0.000	0.000	0.000
312	A	317	PRO	0	0.011	0.017	18.249	0.005	0.005	0.000	0.000	0.000	0.000
313	A	318	VAL	0	-0.034	-0.029	19.251	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	319	ALA	0	-0.004	-0.014	15.938	0.029	0.029	0.000	0.000	0.000	0.000
315	A	320	ASP	-1	-0.910	-0.946	17.491	0.293	0.293	0.000	0.000	0.000	0.000
316	A	321	PRO	0	-0.018	-0.023	17.913	0.010	0.010	0.000	0.000	0.000	0.000
317	A	322	TYR	0	-0.007	-0.002	12.971	0.088	0.088	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.827	-0.883	17.347	0.324	0.324	0.000	0.000	0.000	0.000
319	A	324	GLN	0	-0.004	-0.020	16.133	0.082	0.082	0.000	0.000	0.000	0.000
320	A	325	SER	0	-0.036	-0.045	18.202	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	326	PHE	0	-0.029	-0.018	13.971	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	327	GLU	-1	-0.700	-0.831	15.304	0.455	0.455	0.000	0.000	0.000	0.000
323	A	328	SER	0	-0.087	-0.030	19.365	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	329	ARG	1	0.911	0.967	21.683	-0.352	-0.352	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.895	-0.942	22.378	0.278	0.278	0.000	0.000	0.000	0.000
326	A	331	LEU	0	-0.019	-0.018	21.527	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.021	0.000	23.617	0.005	0.005	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.009	-0.015	20.287	0.031	0.031	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.881	-0.944	20.870	0.431	0.431	0.000	0.000	0.000	0.000
330	A	335	GLU	-1	-0.879	-0.933	22.028	0.348	0.348	0.000	0.000	0.000	0.000
331	A	336	TRP	0	-0.016	-0.015	17.559	0.052	0.052	0.000	0.000	0.000	0.000
332	A	337	LYS	1	0.886	0.957	17.294	-0.445	-0.445	0.000	0.000	0.000	0.000
333	A	338	SER	0	0.031	0.003	17.463	0.048	0.048	0.000	0.000	0.000	0.000
334	A	339	LEU	0	-0.007	0.013	17.801	0.022	0.022	0.000	0.000	0.000	0.000
335	A	340	THR	0	-0.040	-0.033	12.140	0.084	0.084	0.000	0.000	0.000	0.000
336	A	341	TYR	0	0.018	0.000	13.851	0.095	0.095	0.000	0.000	0.000	0.000
337	A	342	ASP	-1	-0.860	-0.934	15.883	0.554	0.554	0.000	0.000	0.000	0.000
338	A	343	GLU	-1	-0.919	-0.962	12.497	0.828	0.828	0.000	0.000	0.000	0.000
339	A	344	VAL	0	-0.031	-0.008	10.888	0.097	0.097	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.044	-0.017	12.622	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	346	SER	0	-0.037	-0.017	15.668	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	347	PHE	0	-0.044	-0.010	8.813	0.010	0.010	0.000	0.000	0.000	0.000
343	A	348	VAL	0	-0.008	0.000	12.914	-0.082	-0.082	0.000	0.000	0.000	0.000
344	A	349	PRO	0	-0.060	-0.025	11.251	0.063	0.063	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.034	-0.022	10.324	-0.082	-0.082	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.926	-0.953	13.313	0.434	0.434	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:I47)