FMO DATABASE

FMODB ID: X1RZP

Calculation Name: 1BL7-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole

ligand 3-letter code: SB4

PDB ID: 1BL7

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	SB4=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5743895.03354
FMO2-HF: Nuclear repulsion	5603821.885703
FMO2-HF: Total energy	-140073.147837
FMO2-MP2: Total energy	-140482.478569

3D Structure

Snapshot

Ligand structure

SB4

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.
-264.691	-225.904	50.637	-29.000	-60.427	-0.030

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB4)

Summations of interaction energy for fragment #347(A:800:SB4)

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.
-264.691	-225.904	50.637	-29	-60.427	0.03

Interaction energy analysis for fragmet #347(A:800:SB4)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.030 / q_NPA : 1.023

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	0.859	0.904	15.042	11.320	11.320	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.103	0.071	18.148	0.137	0.137	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.012	0.017	13.045	-0.390	-0.390	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.029	-0.018	14.068	0.544	0.544	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.964	0.983	15.771	11.157	11.157	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.008	0.001	14.369	0.548	0.548	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.948	-0.979	15.883	-14.698	-14.698	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.052	0.018	11.695	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.027	-0.018	12.904	0.101	0.101	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.946	0.975	14.858	13.197	13.197	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.004	0.007	11.712	-0.363	-0.363	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.022	-0.011	14.565	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.005	-0.001	6.473	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.984	12.767	-11.651	-11.651	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.005	0.011	9.204	-0.226	-0.226	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.011	10.875	0.648	0.648	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.856	-0.960	13.111	-11.676	-11.676	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.794	0.930	10.791	15.303	15.303	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.051	-0.053	8.527	-0.511	-0.511	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.001	-0.020	11.857	0.438	0.438	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.001	-0.011	12.741	-0.498	-0.498	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.007	0.012	9.705	-0.931	-0.931	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.014	-0.033	8.513	1.024	1.024	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.028	-0.005	7.831	-2.211	-2.211	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.003	0.010	2.753	0.056	0.760	0.107	-0.168	-0.643	-0.001
26	A	31	GLY	0	0.032	0.020	4.720	-5.394	-5.273	-0.001	-0.008	-0.112	0.000
27	A	32	SER	0	-0.025	-0.010	5.791	2.520	2.520	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.005	-0.003	6.371	-1.672	-1.672	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.018	-0.006	7.117	2.681	2.681	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.031	-0.004	2.867	-4.882	-1.622	1.072	-0.905	-3.427	-0.008
31	A	36	GLY	0	0.059	0.025	5.909	3.717	3.717	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.015	-0.017	6.185	-4.236	-4.236	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.009	0.011	2.672	-1.708	2.247	1.144	-1.242	-3.857	0.012
34	A	39	CYS	0	-0.037	-0.007	5.103	-0.059	0.109	-0.001	-0.009	-0.159	0.000
35	A	40	ALA	0	-0.004	0.016	5.309	-1.012	-1.012	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.020	0.013	6.433	1.877	1.877	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.025	-0.015	9.352	-0.613	-0.613	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.710	-0.802	9.763	-15.288	-15.288	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.043	-0.039	11.758	0.520	0.520	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.899	0.952	13.889	12.504	12.504	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.006	-0.044	11.087	0.183	0.183	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.004	0.006	14.201	0.163	0.163	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.005	0.020	9.157	-0.424	-0.424	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.961	0.978	7.973	21.740	21.740	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.020	-0.018	5.734	-0.954	-0.954	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.022	0.005	2.911	-2.714	-0.280	1.579	-1.121	-2.893	0.009
47	A	52	VAL	0	-0.004	-0.001	2.418	-5.203	-3.337	1.629	-1.279	-2.216	-0.019
48	A	53	LYS	1	0.801	0.880	1.916	-1.509	-1.806	17.634	-6.113	-11.224	0.079
49	A	54	LYS	1	0.892	0.987	4.126	17.727	18.028	0.009	-0.072	-0.238	0.001
50	A	55	LEU	0	0.012	-0.006	6.750	-0.897	-0.897	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.018	-0.009	9.097	0.455	0.455	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.901	0.974	11.733	16.353	16.353	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.029	0.015	12.339	-0.260	-0.260	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.016	13.655	0.010	0.010	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.025	-0.008	15.092	1.011	1.011	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.018	-0.007	17.788	0.463	0.463	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.129	0.048	18.631	-0.375	-0.375	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.025	0.028	15.811	-0.310	-0.310	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.015	-0.020	12.893	-0.125	-0.125	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.019	0.027	14.114	-0.478	-0.478	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.870	0.951	14.925	12.856	12.856	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.843	0.948	10.465	20.255	20.255	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.016	-0.024	10.090	-1.015	-1.015	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.055	0.039	9.849	-0.378	-0.378	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.782	0.878	11.253	16.905	16.905	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.863	-0.927	4.013	-23.328	-22.876	0.005	-0.065	-0.392	0.000
67	A	72	LEU	0	-0.038	-0.005	6.555	-0.769	-0.769	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.898	0.931	8.069	13.629	13.629	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.017	0.017	7.443	0.204	0.204	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.026	-0.023	2.193	-1.261	-0.779	1.187	-0.307	-1.362	-0.003
71	A	76	LYS	1	0.819	0.915	6.177	14.025	14.025	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.037	-0.003	9.148	0.577	0.577	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.068	-0.024	7.975	0.365	0.365	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.950	0.974	9.395	14.216	14.216	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.070	0.037	11.459	0.043	0.043	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.842	-0.916	11.871	-16.730	-16.730	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.006	-0.014	11.145	-0.412	-0.412	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.023	-0.006	8.764	-1.653	-1.653	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.058	-0.016	2.597	-1.347	-0.497	1.975	-0.535	-2.291	0.002
80	A	85	GLY	0	0.087	0.037	5.971	1.858	1.858	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.033	0.017	3.073	-2.760	-1.852	0.097	-0.304	-0.702	0.002
82	A	87	LEU	0	-0.013	-0.009	4.777	0.830	0.938	-0.001	-0.005	-0.101	0.000
83	A	88	ASP	-1	-0.845	-0.915	5.296	-14.253	-14.253	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.022	0.008	4.981	-0.837	-0.782	-0.001	-0.005	-0.049	0.000
85	A	90	PHE	0	-0.024	-0.005	7.093	0.776	0.776	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.016	-0.014	9.967	-0.398	-0.398	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.031	-0.012	12.773	0.290	0.290	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.050	-0.001	15.653	0.481	0.481	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.927	0.962	17.876	9.807	9.807	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.004	0.005	20.635	0.188	0.188	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.039	0.017	19.814	-0.324	-0.324	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.918	-0.968	20.923	-9.456	-9.456	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.896	-0.936	20.148	-10.350	-10.350	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.061	-0.028	13.019	-0.553	-0.553	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.043	-0.043	16.781	0.199	0.199	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.931	-0.962	12.455	-15.193	-15.193	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.032	0.004	7.833	0.415	0.415	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.019	0.003	6.666	-0.945	-0.945	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.002	-0.001	2.491	-1.580	0.527	1.875	-1.360	-2.622	0.013
100	A	105	VAL	0	0.019	0.011	2.591	-7.676	-5.190	2.502	-1.704	-3.283	-0.006
101	A	106	THR	0	-0.011	-0.031	2.637	-3.021	0.757	3.408	-1.350	-5.836	0.010
102	A	107	HIS	0	0.085	0.030	4.089	-2.357	-1.813	0.003	-0.081	-0.467	0.000
103	A	108	LEU	0	-0.051	-0.025	2.146	-12.101	-7.913	3.019	-2.638	-4.569	-0.007
104	A	109	MET	0	-0.006	-0.004	1.969	-5.203	-7.540	10.865	-3.261	-5.267	0.020
105	A	110	GLY	0	-0.035	-0.015	3.138	-4.317	-3.133	0.075	-0.415	-0.844	-0.004
106	A	111	ALA	0	0.035	0.022	5.781	-2.863	-2.863	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.858	-0.914	4.899	-45.375	-45.375	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.065	0.015	6.986	3.224	3.224	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.016	0.013	8.295	5.316	5.316	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.144	-0.049	8.425	0.823	0.823	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.086	0.008	11.439	0.959	0.959	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.045	0.040	13.066	1.566	1.566	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.899	0.940	10.620	27.889	27.889	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.078	-0.015	15.846	1.000	1.000	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.080	-0.064	18.642	1.447	1.447	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.949	1.003	19.463	11.659	11.659	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.021	0.004	16.909	0.221	0.221	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.030	-0.003	21.241	0.483	0.483	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.723	-0.882	22.753	-12.378	-12.378	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.866	-0.927	23.998	-11.861	-11.861	0.000	0.000	0.000	0.000
121	A	126	HIS	0	-0.020	-0.019	19.403	-0.510	-0.510	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.010	-0.002	19.008	-1.009	-1.009	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.000	-0.016	19.909	-0.590	-0.590	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.050	0.036	17.632	-0.302	-0.302	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.006	-0.002	13.826	-0.722	-0.722	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.026	-0.025	16.029	-0.848	-0.848	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.034	-0.047	17.785	-0.494	-0.494	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.014	-0.015	15.150	-0.565	-0.565	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.055	-0.018	12.925	-0.597	-0.597	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.012	-0.022	15.153	-0.127	-0.127	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.843	0.931	16.794	15.374	15.374	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.022	0.013	14.682	0.287	0.287	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.023	-0.024	14.751	0.189	0.189	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.877	0.944	16.933	12.869	12.869	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.015	0.021	12.746	0.252	0.252	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.021	-0.019	12.194	0.066	0.066	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.076	-0.079	15.238	1.033	1.033	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.083	-0.002	18.415	0.716	0.716	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.033	0.013	16.113	0.542	0.542	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.924	-0.957	17.688	-12.527	-12.527	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.047	-0.011	12.416	-0.461	-0.461	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.008	-0.014	15.523	0.032	0.032	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.033	-0.025	7.998	2.268	2.268	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.853	0.902	12.060	17.082	17.082	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.935	-0.963	8.491	-32.779	-32.779	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.051	0.034	9.350	-3.662	-3.662	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.920	0.966	6.622	40.393	40.393	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.075	0.029	8.104	-3.360	-3.360	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.047	-0.031	4.593	0.994	1.107	-0.001	-0.006	-0.107	0.000
150	A	155	ASN	0	-0.065	-0.036	3.501	-24.965	-24.316	0.009	-0.230	-0.428	-0.002
151	A	156	LEU	0	-0.007	0.002	5.152	3.303	3.368	-0.001	-0.001	-0.063	0.000
152	A	157	ALA	0	-0.015	-0.007	5.705	-0.915	-0.915	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.007	-0.022	7.095	3.147	3.147	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.062	0.001	10.327	-0.726	-0.726	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.954	-0.984	11.596	-17.060	-17.060	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.833	-0.912	14.871	-15.136	-15.136	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.077	-0.071	15.177	0.142	0.142	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.909	-0.924	12.338	-16.981	-16.981	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.050	-0.025	10.658	-1.998	-1.998	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.882	0.940	6.647	24.783	24.783	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.036	-0.010	8.405	-3.692	-3.692	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.009	0.000	2.825	-1.938	-0.033	0.324	-0.398	-1.831	-0.001
163	A	168	ASP	-1	-0.917	-0.955	2.514	-102.019	-93.459	2.126	-5.406	-5.280	-0.067
164	A	169	PHE	0	0.015	0.000	4.814	2.734	2.912	-0.001	-0.012	-0.164	0.000
165	A	170	GLY	0	0.019	0.020	8.209	-1.311	-1.311	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.014	-0.036	10.368	0.582	0.582	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.023	-0.008	9.192	0.201	0.201	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.894	0.950	5.581	39.265	39.265	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.016	0.001	10.776	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.043	-0.048	11.975	0.110	0.110	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.940	-0.971	14.048	-15.004	-15.004	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.879	-0.937	15.580	-16.353	-16.353	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.871	-0.909	11.420	-25.964	-25.964	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.094	-0.032	11.933	-0.870	-0.870	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.058	0.027	15.810	1.146	1.146	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.043	0.027	17.608	-0.607	-0.607	0.000	0.000	0.000	0.000
177	A	182	TYR	0	0.010	0.005	18.591	-0.393	-0.393	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.021	0.002	13.685	-0.789	-0.789	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.071	0.006	11.152	0.217	0.217	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.118	-0.075	9.445	-0.805	-0.805	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.860	0.905	11.441	16.927	16.927	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.041	0.006	14.702	0.268	0.268	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.033	-0.041	12.637	0.081	0.081	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.935	0.982	13.156	21.266	21.266	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.067	0.040	16.925	0.683	0.683	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.026	0.002	20.405	-0.137	-0.137	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.752	-0.882	22.956	-13.490	-13.490	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.009	0.016	17.262	0.182	0.182	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.121	-0.035	19.337	-0.439	-0.439	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.003	-0.017	20.633	0.020	0.020	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.067	-0.030	21.162	0.541	0.541	0.000	0.000	0.000	0.000
192	A	197	TRP	0	-0.004	0.009	24.397	0.423	0.423	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.003	-0.010	26.206	0.520	0.520	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.001	0.005	24.937	-0.521	-0.521	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.015	0.006	18.305	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.108	0.100	22.893	-0.210	-0.210	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.117	0.026	19.550	-0.857	-0.857	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.011	-0.030	19.860	-0.600	-0.600	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.069	-0.030	17.658	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.721	-0.839	15.379	-20.558	-20.558	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.035	-0.014	17.031	-0.629	-0.629	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.017	-0.007	18.758	0.605	0.605	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.007	-0.012	14.293	0.074	0.074	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.027	0.015	15.485	-0.649	-0.649	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.071	0.032	16.764	0.216	0.216	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.099	-0.036	16.739	0.423	0.423	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.002	-0.003	11.885	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.003	0.025	15.701	0.119	0.119	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.014	-0.015	18.669	0.500	0.500	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.903	14.871	-20.748	-20.748	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.025	0.010	14.665	0.164	0.164	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.012	0.021	18.380	0.597	0.597	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.076	-0.045	21.824	0.464	0.464	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.042	0.013	19.314	0.460	0.460	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.847	0.917	19.608	14.307	14.307	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.017	0.010	16.239	0.170	0.170	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.032	0.027	18.504	0.777	0.777	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.008	-0.013	19.914	0.855	0.855	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.004	0.006	18.902	-0.579	-0.579	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.005	19.896	0.573	0.573	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.073	-0.059	20.188	-0.803	-0.803	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.843	-0.911	21.544	-12.802	-12.802	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.013	19.788	0.256	0.256	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.005	0.003	22.767	0.193	0.193	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.852	-0.933	24.628	-12.381	-12.381	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.039	0.005	18.365	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.003	0.007	23.435	0.054	0.054	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.931	0.971	25.699	10.917	10.917	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.046	-0.016	23.351	0.358	0.358	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.001	0.011	22.026	0.190	0.190	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.002	-0.011	25.948	0.331	0.331	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.932	0.986	28.112	11.292	11.292	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.002	-0.004	25.707	0.293	0.293	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.006	-0.015	26.885	0.216	0.216	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.005	0.020	29.893	0.274	0.274	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.025	-0.017	31.607	-0.239	-0.239	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	-0.006	31.371	0.133	0.133	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.048	0.038	33.838	0.262	0.262	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.015	-0.009	36.635	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.879	-0.948	36.751	-8.721	-8.721	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.064	0.026	30.143	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.053	0.020	33.776	-0.150	-0.150	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.871	0.946	35.476	7.972	7.972	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.807	0.899	32.437	9.759	9.759	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.042	0.010	30.417	-0.306	-0.306	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.059	0.015	30.960	0.287	0.287	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.007	0.015	31.013	0.429	0.429	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.859	-0.951	32.887	-8.046	-8.046	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.023	0.010	32.811	0.156	0.156	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.008	0.010	30.402	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.930	0.975	32.098	8.709	8.709	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.006	-0.007	35.036	0.246	0.246	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.005	0.008	30.012	0.124	0.124	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.015	0.020	30.607	0.105	0.105	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.046	-0.029	33.970	0.124	0.124	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.114	-0.059	35.767	0.196	0.196	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.058	-0.033	31.840	0.002	0.002	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.005	-0.006	36.466	0.128	0.128	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.005	0.004	37.125	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.017	-0.013	32.678	0.070	0.070	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.012	0.012	35.889	-0.133	-0.133	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.932	0.988	31.158	9.801	9.801	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.039	-0.010	31.624	0.181	0.181	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.007	-0.008	33.058	-0.266	-0.266	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.068	0.009	26.539	-0.044	-0.044	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.051	0.041	30.262	-0.284	-0.284	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.042	-0.023	32.769	0.078	0.078	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.014	27.279	0.016	0.016	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.027	23.928	-0.321	-0.321	0.000	0.000	0.000	0.000
270	A	275	ILE	0	-0.001	-0.003	28.389	0.192	0.192	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.034	-0.015	30.003	-0.225	-0.225	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.009	0.021	27.349	-0.202	-0.202	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.045	0.016	28.206	0.665	0.665	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.042	0.009	29.442	-0.276	-0.276	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.032	0.019	29.277	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.036	0.020	25.303	-0.247	-0.247	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.054	-0.040	26.357	-0.325	-0.325	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.809	-0.897	28.576	-10.173	-10.173	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.020	0.014	23.405	-0.049	-0.049	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.029	-0.002	21.975	-0.303	-0.303	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.951	-0.991	25.236	-10.057	-10.057	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.849	0.937	27.632	10.258	10.258	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.028	0.000	20.609	-0.212	-0.212	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.037	-0.012	21.281	-0.323	-0.323	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.018	0.022	24.799	0.497	0.497	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.003	-0.011	26.570	-0.370	-0.370	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.853	-0.934	27.508	-10.396	-10.396	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.045	0.019	25.306	0.058	0.058	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.875	-0.925	26.884	-10.590	-10.590	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.762	0.866	29.706	9.317	9.317	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.681	0.839	22.501	13.366	13.366	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.007	0.021	24.378	0.173	0.173	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.048	0.003	24.269	-0.564	-0.564	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.054	0.021	20.576	0.204	0.204	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.026	-0.004	22.376	0.104	0.104	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.004	0.006	25.095	0.180	0.180	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.027	-0.015	23.129	0.280	0.280	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.030	-0.008	21.384	0.190	0.190	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.044	0.035	25.008	0.207	0.207	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.121	-0.071	27.075	0.290	0.290	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.009	-0.012	28.479	-0.139	-0.139	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.087	-0.060	22.907	-0.089	-0.089	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.004	-0.001	21.897	-0.353	-0.353	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.016	0.015	26.248	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.034	-0.030	27.096	0.128	0.128	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.047	-0.030	22.987	-0.142	-0.142	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.098	-0.044	24.749	0.218	0.218	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.816	-0.904	25.343	-10.165	-10.165	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.064	-0.024	25.805	-0.288	-0.288	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.985	26.760	-9.800	-9.800	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.908	-0.953	21.969	-12.867	-12.867	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.789	-0.837	21.515	-13.148	-13.148	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.006	-0.004	18.762	0.241	0.241	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.022	-0.018	19.716	-0.508	-0.508	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.018	-0.022	16.028	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.903	-0.932	17.373	-11.626	-11.626	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.016	-0.028	18.070	-0.448	-0.448	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.026	-0.007	12.714	-0.290	-0.290	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.871	-0.920	17.581	-11.309	-11.309	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.024	-0.023	16.240	-0.805	-0.805	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.032	-0.022	17.960	0.031	0.031	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.009	0.002	14.159	0.356	0.356	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.742	-0.856	15.751	-15.256	-15.256	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.038	-0.021	19.582	0.048	0.048	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.889	0.958	21.834	10.867	10.867	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.939	-0.970	22.438	-11.064	-11.064	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.003	0.007	21.004	0.327	0.327	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.016	0.005	23.412	-0.293	-0.293	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	-0.009	20.205	-0.265	-0.265	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.865	-0.960	20.400	-10.817	-10.817	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.858	-0.920	21.978	-9.764	-9.764	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.023	-0.006	17.074	-0.356	-0.356	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.899	0.975	16.858	11.277	11.277	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.041	0.008	17.275	-0.063	-0.063	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.010	0.006	17.074	-0.032	-0.032	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.067	-0.059	12.094	-0.505	-0.505	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.024	-0.001	13.551	-0.349	-0.349	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.819	-0.899	15.509	-10.755	-10.755	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.907	-0.951	12.313	-13.212	-13.212	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.047	-0.025	10.282	-0.382	-0.382	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.047	-0.027	12.002	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.076	-0.047	14.966	0.119	0.119	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.049	-0.011	8.624	-0.026	-0.026	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.012	-0.008	12.382	0.470	0.470	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.045	11.124	-0.414	-0.414	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.926	-0.947	10.006	-13.266	-13.266	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB4)