FMO DATABASE

FMODB ID: X61ZP

Calculation Name: 2BAJ-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 1-(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea

ligand 3-letter code: 1PP

PDB ID: 2BAJ

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	-5760982.837955
FMO2-HF: Nuclear repulsion	5620046.776517
FMO2-HF: Total energy	-140936.061438
FMO2-MP2: Total energy	-141345.066908

3D Structure

Snapshot

Ligand structure

1PP

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.
-102.493	-61.528	67.900	-27.660	-81.206	0.057

Interactive mode: IFIE and PIEDA for fragment #347(A:401:1PP)

Summations of interaction energy for fragment #347(A:401:1PP)

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.
-102.493	-61.528	67.9	-27.66	-81.206	-0.057

Interaction energy analysis for fragmet #347(A:401:1PP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.014

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	0.840	0.886	22.399	-0.058	-0.058	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.126	0.056	17.514	0.005	0.005	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.031	0.039	13.903	0.016	0.016	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.043	-0.030	14.350	-0.044	-0.044	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.899	0.933	16.634	0.030	0.030	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.014	0.014	14.911	0.027	0.027	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.770	-0.878	16.253	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.011	-0.007	12.378	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.014	-0.004	9.693	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.829	0.923	13.753	0.074	0.074	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.047	0.015	12.970	0.006	0.006	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.087	-0.043	14.874	0.001	0.001	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.024	0.023	7.201	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.844	-0.945	13.363	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.015	0.005	10.265	0.026	0.026	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.003	0.005	12.061	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.916	-0.957	14.205	0.161	0.161	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.828	0.892	12.855	-0.442	-0.442	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.076	-0.036	10.003	0.070	0.070	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.009	0.025	12.550	-0.062	-0.062	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.021	-0.038	12.910	0.062	0.062	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.020	0.025	10.067	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.034	-0.017	10.663	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.016	-0.026	9.696	0.010	0.010	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.011	0.012	5.786	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.024	0.021	8.005	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	32	SER	0	0.014	-0.010	8.668	0.116	0.116	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.019	0.026	9.443	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.043	-0.019	9.981	0.061	0.061	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.020	-0.014	5.362	0.302	0.302	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.012	0.002	6.978	-0.244	-0.244	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.046	-0.017	8.348	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.038	0.008	2.836	-1.068	0.245	0.273	-0.369	-1.217	0.002
34	A	39	CYS	0	-0.095	-0.028	5.851	-0.586	-0.586	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.029	0.021	6.031	0.382	0.451	-0.001	-0.001	-0.067	0.000
36	A	41	ALA	0	-0.002	-0.009	7.735	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.021	-0.006	10.183	0.023	0.023	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.698	-0.780	11.023	0.455	0.455	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.011	-0.028	12.934	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.911	0.972	15.595	-0.249	-0.249	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.031	-0.068	13.078	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.000	0.019	15.839	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.032	0.019	12.664	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.918	0.953	10.371	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.024	0.012	6.638	0.015	0.015	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.019	-0.014	2.885	-1.271	-0.898	1.003	-0.357	-1.019	0.001
47	A	52	VAL	0	0.012	-0.001	3.565	-0.526	0.576	0.549	-0.403	-1.248	-0.004
48	A	53	LYS	1	0.833	0.909	2.470	9.727	14.078	3.149	-1.741	-5.760	0.011
49	A	54	LYS	1	0.821	0.943	4.389	-0.728	-0.585	0.012	0.060	-0.215	0.001
50	A	55	LEU	0	0.035	0.006	5.130	-0.248	-0.248	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.025	-0.017	8.694	0.328	0.328	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.880	0.944	10.483	0.264	0.264	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.057	0.033	9.437	0.020	0.020	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.040	0.009	10.257	0.005	0.005	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.005	0.010	12.597	0.030	0.030	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.009	-0.002	11.765	0.035	0.035	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.096	0.033	11.998	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.040	-0.014	7.657	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	64	HIS	0	0.018	0.000	7.254	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.040	0.039	7.312	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.869	0.947	7.832	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.919	0.964	2.460	-1.668	-0.878	1.914	-0.527	-2.176	0.002
63	A	68	THR	0	-0.020	-0.013	3.912	-0.520	-0.158	0.006	-0.097	-0.271	0.000
64	A	69	TYR	0	0.029	0.021	6.265	-0.333	-0.333	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.830	0.906	2.730	-1.145	-0.199	0.177	-0.138	-0.985	0.001
66	A	71	GLU	-1	-0.791	-0.893	2.073	-45.809	-39.978	15.133	-7.380	-13.584	-0.066
67	A	72	LEU	0	-0.014	-0.008	3.650	-0.998	-1.181	0.078	0.698	-0.594	0.002
68	A	73	ARG	1	0.866	0.924	7.233	0.614	0.614	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.003	-0.003	2.364	-1.660	-0.373	1.974	-0.520	-2.741	0.001
70	A	75	LEU	0	-0.019	-0.020	2.643	-3.243	0.004	2.339	-0.872	-4.713	0.004
71	A	76	LYS	1	0.744	0.859	5.428	0.857	0.857	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.059	-0.027	6.670	0.155	0.155	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.078	-0.019	2.503	-1.136	-0.355	1.067	-0.304	-1.544	-0.002
74	A	79	LYS	1	0.938	0.971	5.989	0.190	0.190	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.090	0.047	7.757	0.005	0.005	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.872	-0.927	8.806	0.171	0.171	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.043	-0.037	8.891	0.053	0.053	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.002	-0.010	3.354	-0.682	-0.022	0.068	-0.132	-0.596	0.000
79	A	84	ILE	0	-0.049	-0.014	1.964	-3.989	-1.382	4.426	-1.809	-5.224	0.004
80	A	85	GLY	0	0.062	0.030	4.755	-0.979	-0.771	-0.001	-0.011	-0.196	0.000
81	A	86	LEU	0	-0.096	-0.044	4.569	0.234	0.522	0.003	-0.030	-0.261	0.000
82	A	87	LEU	0	0.026	0.002	7.180	-0.197	-0.197	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.853	-0.925	7.716	0.205	0.205	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.015	0.010	7.253	0.226	0.226	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.017	-0.005	8.696	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.016	-0.020	10.935	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.008	0.006	13.721	0.020	0.020	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.040	0.000	16.689	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.810	0.890	18.677	0.030	0.030	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.010	-0.009	21.629	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.048	0.023	19.366	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.955	-0.984	20.951	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.825	-0.896	21.221	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.056	-0.017	13.481	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.030	-0.037	16.346	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.933	-0.963	12.797	-0.253	-0.253	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.006	-0.006	8.051	0.049	0.049	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.037	0.012	7.425	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.004	0.003	2.900	-1.548	-0.691	1.497	-0.511	-1.842	0.001
100	A	105	VAL	0	0.016	0.009	3.608	-0.022	1.454	0.243	-0.589	-1.130	-0.005
101	A	106	THR	0	0.055	0.029	2.592	-0.736	-2.057	5.031	-0.856	-2.856	-0.001
102	A	107	HIS	0	0.074	0.026	5.013	-0.518	-0.337	-0.001	-0.002	-0.179	0.000
103	A	108	LEU	0	-0.065	-0.022	5.575	0.145	0.145	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.013	-0.005	6.807	0.105	0.105	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.015	0.006	8.721	-0.177	-0.177	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.037	-0.012	9.797	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.813	-0.886	7.514	-0.915	-0.915	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.023	-0.005	9.592	0.094	0.094	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.033	-0.052	12.327	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.023	-0.018	9.620	0.110	0.110	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.011	-0.005	13.300	0.036	0.036	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.008	0.004	15.355	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.880	0.964	13.623	0.180	0.180	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.037	-0.021	18.178	0.019	0.019	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.064	0.052	21.819	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.802	0.900	23.863	0.013	0.013	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.005	0.008	26.400	0.002	0.002	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.054	-0.014	28.807	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.821	-0.915	26.892	0.007	0.007	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.796	-0.937	23.079	0.026	0.026	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.026	-0.001	19.408	0.012	0.012	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.001	18.758	0.006	0.006	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.008	0.006	17.954	0.012	0.012	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.051	0.030	17.361	0.006	0.006	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	-0.004	14.311	0.010	0.010	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.009	-0.017	13.345	0.020	0.020	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.042	13.378	0.013	0.013	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.027	-0.005	11.860	0.024	0.024	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.041	-0.017	8.405	0.007	0.007	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.026	-0.020	8.797	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.870	0.927	10.752	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.031	0.021	7.388	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.020	-0.022	5.770	-0.146	-0.146	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.857	0.920	7.721	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.041	0.037	5.915	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.015	-0.013	2.659	-1.487	-0.164	0.441	-0.270	-1.494	-0.002
137	A	142	HIS	0	-0.102	-0.079	5.610	0.080	0.080	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.046	-0.016	8.365	0.037	0.037	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.003	0.008	7.169	0.010	0.010	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.985	-1.002	9.056	0.198	0.198	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.023	0.015	3.008	-0.478	0.168	0.190	-0.128	-0.707	0.000
142	A	147	ILE	0	-0.014	-0.021	5.890	-0.191	-0.191	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.025	-0.025	2.493	-1.178	0.301	1.435	-0.626	-2.287	0.000
144	A	149	ARG	1	0.852	0.914	4.328	-1.386	-1.233	0.000	-0.001	-0.152	0.000
145	A	150	ASP	-1	-0.808	-0.888	6.072	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.015	0.011	5.397	-0.155	-0.155	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.864	0.919	7.744	0.191	0.191	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.020	0.006	9.303	0.011	0.011	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.039	0.014	8.057	0.117	0.117	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.043	-0.017	5.223	-1.315	-1.315	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.014	-0.001	6.031	0.635	0.635	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.009	0.009	5.729	-0.275	-0.275	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.014	-0.006	7.796	0.190	0.190	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.018	-0.019	11.160	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.956	-0.993	13.253	0.035	0.035	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.904	-0.949	16.768	0.053	0.053	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.081	-0.045	15.993	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.853	-0.910	14.466	0.153	0.153	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.073	-0.046	8.856	0.012	0.012	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.874	0.937	6.704	-0.544	-0.544	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.013	0.005	2.572	-0.592	-0.086	0.620	-0.151	-0.975	-0.001
162	A	167	LEU	0	-0.041	-0.015	2.304	-4.572	-1.020	3.870	-2.114	-5.307	0.011
163	A	168	ASP	-1	-0.832	-0.929	1.885	-11.474	-9.595	11.938	-4.257	-9.560	0.023
164	A	169	PHE	0	0.028	0.005	2.291	-21.848	-15.920	8.522	-4.453	-9.997	-0.037
165	A	170	GLY	0	0.020	0.027	2.128	-1.874	-1.759	1.947	-0.282	-1.781	-0.001
166	A	171	LEU	0	-0.048	-0.019	3.202	0.761	0.777	-0.002	0.513	-0.528	-0.002
167	A	172	ALA	0	0.020	0.005	6.040	0.448	0.448	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.903	0.955	7.256	0.221	0.221	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.007	0.016	6.054	0.024	0.024	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.068	-0.036	10.451	0.016	0.016	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.850	-0.948	14.239	0.116	0.116	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.961	-0.984	17.271	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.961	-0.981	10.524	-0.203	-0.203	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.011	-0.015	14.485	0.032	0.032	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.035	-0.001	9.608	-0.141	-0.141	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.021	0.017	12.924	0.012	0.012	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.056	-0.035	14.670	0.040	0.040	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.045	0.025	14.435	0.037	0.037	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.000	0.012	15.983	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	185	THR	0	0.074	0.021	12.049	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.883	0.943	14.431	0.077	0.077	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.045	-0.025	16.935	0.006	0.006	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.007	-0.041	12.941	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.889	0.962	13.720	-0.140	-0.140	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.032	0.029	14.084	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.011	0.000	15.918	0.008	0.008	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.750	-0.869	16.504	0.177	0.177	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	-0.002	12.378	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.097	-0.037	16.686	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.038	-0.007	18.756	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.072	-0.024	20.960	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.004	-0.013	21.330	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.010	-0.004	17.852	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.064	-0.004	18.017	0.028	0.028	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.025	0.002	13.894	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.029	0.035	14.334	0.035	0.035	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.094	0.022	10.195	0.015	0.015	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.007	-0.020	10.641	0.023	0.023	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.032	-0.020	10.074	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.708	-0.824	7.004	0.644	0.644	0.000	0.000	0.000	0.000
201	A	206	ILE	0	0.002	0.005	10.059	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.027	0.000	13.102	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.016	-0.023	10.862	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.005	-0.001	10.406	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.044	0.019	12.753	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.084	-0.046	15.554	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.011	0.018	10.825	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.012	0.012	15.145	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.020	-0.008	17.412	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.813	-0.876	17.201	-0.087	-0.087	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.034	-0.019	15.591	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.009	0.013	19.651	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.069	-0.042	22.845	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.004	0.015	22.333	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.924	0.952	22.565	0.008	0.008	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.014	0.014	19.224	0.005	0.005	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.004	0.014	20.176	0.002	0.002	0.000	0.000	0.000	0.000
218	A	223	PHE	0	-0.006	-0.015	19.802	0.001	0.001	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.033	0.017	21.087	0.005	0.005	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.005	0.018	22.545	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.021	-0.038	23.456	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.866	-0.939	24.097	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.069	0.019	22.981	0.003	0.003	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.015	-0.010	24.019	0.008	0.008	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.847	-0.902	26.553	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.007	-0.020	20.495	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.042	0.026	24.070	0.003	0.003	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.964	0.987	25.144	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.048	-0.022	24.972	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.003	0.007	20.854	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.015	-0.023	24.800	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.922	0.963	27.903	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.016	0.008	24.114	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.032	-0.024	24.071	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.022	0.025	27.510	0.001	0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.009	0.000	28.599	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.005	0.003	27.866	0.000	0.000	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.043	0.029	29.535	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.014	-0.016	31.012	0.003	0.003	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.902	-0.972	29.167	0.054	0.054	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.020	0.015	24.016	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.025	0.016	27.437	0.005	0.005	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.919	0.967	29.931	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.830	0.903	24.270	-0.084	-0.084	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.050	-0.002	25.054	0.008	0.008	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.007	-0.002	25.307	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.060	0.039	26.201	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.798	-0.894	27.991	0.041	0.041	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.016	-0.005	29.800	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.039	0.022	26.174	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.796	0.884	28.257	-0.056	-0.056	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.008	-0.034	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.002	0.012	28.183	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.025	0.009	26.820	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.033	-0.011	30.530	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.106	-0.049	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.036	-0.008	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.001	-0.003	34.497	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.003	-0.012	34.855	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.029	-0.009	32.667	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.020	-0.004	33.569	0.003	0.003	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.943	0.988	26.201	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.055	-0.019	30.291	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.044	0.018	30.867	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.094	0.021	23.619	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.032	0.028	28.814	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.073	-0.053	30.783	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.026	0.003	27.057	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.037	-0.016	23.414	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.007	-0.007	27.883	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.004	0.001	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.000	0.014	26.078	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.053	0.010	25.843	0.000	0.000	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.031	0.006	27.067	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.026	0.017	25.255	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.046	0.030	22.825	0.004	0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.023	-0.016	22.980	0.004	0.004	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.835	-0.921	25.036	0.045	0.045	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.004	0.005	18.020	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.008	-0.009	19.631	0.008	0.008	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.955	-0.987	21.403	0.043	0.043	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.863	0.939	21.712	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.012	0.016	15.598	0.009	0.009	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.042	-0.009	18.373	0.013	0.013	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.030	0.003	20.518	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.006	-0.016	20.774	0.012	0.012	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.825	-0.907	21.296	0.099	0.099	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.064	0.027	17.361	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.845	-0.915	18.697	0.113	0.113	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.841	0.915	21.115	-0.070	-0.070	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.727	0.852	15.542	-0.167	-0.167	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.010	0.027	17.425	0.001	0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.045	-0.004	14.916	0.011	0.011	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.060	0.026	11.489	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.003	0.002	13.546	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.011	0.000	16.065	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	ALA	0	0.002	-0.015	15.905	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.024	-0.011	13.494	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.035	0.034	17.574	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.116	-0.053	20.557	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.021	-0.005	22.303	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.089	-0.045	19.712	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.014	0.013	17.240	0.000	0.000	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.015	0.003	21.546	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.050	-0.021	23.555	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.039	-0.038	19.228	0.000	0.000	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.100	-0.050	19.277	0.000	0.000	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.820	-0.918	19.793	0.037	0.037	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.075	-0.024	19.465	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.952	-0.980	18.706	0.025	0.025	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.904	-0.933	17.891	0.056	0.056	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.813	-0.864	14.805	0.052	0.052	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.017	0.030	12.750	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.012	-0.019	11.596	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.017	-0.012	8.410	0.000	0.000	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.906	-0.949	10.591	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.019	-0.026	11.315	-0.018	-0.018	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.034	0.024	6.849	-0.104	-0.104	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.881	-0.919	11.135	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.009	-0.014	8.763	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.037	-0.020	11.900	0.035	0.035	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.031	-0.002	7.022	0.015	0.015	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.748	-0.875	7.119	0.188	0.188	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.069	-0.014	11.109	0.021	0.021	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.917	0.967	14.050	0.050	0.050	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.901	-0.950	14.338	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.065	-0.022	13.943	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.048	0.009	16.150	0.000	0.000	0.000	0.000	0.000	0.000
329	A	334	ILE	0	0.006	-0.014	14.476	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.950	15.200	-0.179	-0.179	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.872	-0.928	17.018	-0.101	-0.101	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.001	10.862	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.906	0.965	12.847	0.114	0.114	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.014	-0.012	14.622	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.004	0.019	13.599	0.004	0.004	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.028	10.216	-0.071	-0.071	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.015	-0.009	12.722	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.864	-0.928	16.104	-0.133	-0.133	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.911	-0.948	12.221	-0.346	-0.346	0.000	0.000	0.000	0.000
340	A	345	VAL	0	0.004	-0.008	10.948	0.000	0.000	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.032	-0.010	13.066	0.069	0.069	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.051	-0.018	16.157	0.034	0.034	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.026	0.004	10.640	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.013	-0.006	13.990	0.037	0.037	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.093	-0.051	13.067	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.947	12.266	0.179	0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:401:1PP)