FMO DATABASE

FMODB ID: XYZ2P

Calculation Name: 1BMK-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: SB5

PDB ID: 1BMK

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

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
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5732302.263878
FMO2-HF: Nuclear repulsion	5592323.525283
FMO2-HF: Total energy	-139978.738595
FMO2-MP2: Total energy	-140388.223

3D Structure

Snapshot

Ligand structure

SB5

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.
-102.078	-92.996	85.440	-29.311	-65.218	-0.111

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB5)

Summations of interaction energy for fragment #347(A:800:SB5)

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.
-102.078	-92.996	85.44	-29.311	-65.218	0.111

Interaction energy analysis for fragmet #347(A:800:SB5)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.108 / q_NPA : 0.078

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	0.854	0.910	15.208	-0.563	-0.563	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.097	0.065	18.378	0.034	0.034	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.009	0.013	13.077	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.040	-0.032	14.144	-0.069	-0.069	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.969	0.984	15.871	-0.481	-0.481	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.043	0.010	14.855	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.989	-0.988	15.905	0.266	0.266	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.045	0.020	11.304	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.018	0.002	10.214	0.140	0.140	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.959	0.980	12.321	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.023	0.002	10.480	0.146	0.146	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.008	0.005	13.299	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.004	-0.028	6.521	0.225	0.225	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.923	-0.972	13.016	0.559	0.559	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.005	0.004	9.575	0.153	0.153	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.025	-0.016	11.193	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.864	-0.952	13.484	0.272	0.272	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.809	0.913	11.452	-0.673	-0.673	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.048	-0.039	8.795	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.004	-0.014	11.919	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.010	-0.004	13.169	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.019	0.008	9.821	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.020	-0.011	9.570	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.024	-0.014	7.155	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.004	0.011	2.816	-1.788	-0.008	0.298	-0.461	-1.618	-0.001
26	A	31	GLY	0	0.019	0.018	2.443	-5.211	-4.228	2.888	-1.521	-2.350	-0.009
27	A	32	SER	0	-0.051	-0.041	2.284	1.841	0.548	4.195	-0.214	-2.688	0.001
28	A	33	GLY	0	0.065	0.025	2.807	0.067	-1.760	-0.034	2.376	-0.515	-0.003
29	A	34	ALA	0	-0.044	-0.015	5.050	0.683	0.777	-0.001	-0.003	-0.091	0.000
30	A	35	TYR	0	-0.034	-0.009	2.132	-5.084	-5.273	7.285	-2.079	-5.018	0.006
31	A	36	GLY	0	0.044	-0.013	5.489	1.030	1.030	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.021	0.021	3.896	-1.526	-1.160	0.002	-0.090	-0.278	0.000
33	A	38	VAL	0	0.016	0.008	1.995	-2.394	-0.680	7.766	-2.439	-7.041	0.010
34	A	39	CYS	0	-0.016	0.013	4.054	-1.673	-1.365	-0.001	-0.022	-0.285	0.000
35	A	40	ALA	0	0.020	0.022	5.234	0.404	0.404	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.008	-0.006	6.622	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.019	-0.001	9.330	0.060	0.060	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.700	-0.801	9.977	0.479	0.479	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.050	-0.041	11.949	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.866	0.939	14.055	-0.371	-0.371	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.010	-0.036	11.731	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.012	0.017	14.351	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.007	0.009	9.263	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.944	0.981	7.472	1.112	1.112	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.016	-0.024	5.863	0.125	0.125	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.001	-0.007	2.694	-2.803	-0.483	3.383	-1.571	-4.133	0.014
47	A	52	VAL	0	0.000	-0.003	2.522	-5.490	-3.533	1.307	-1.165	-2.099	-0.015
48	A	53	LYS	1	0.868	0.941	1.860	-45.365	-46.856	18.450	-6.836	-10.123	0.083
49	A	54	LYS	1	0.847	0.958	4.004	-2.509	-2.220	0.010	-0.036	-0.262	0.001
50	A	55	LEU	0	0.003	-0.013	6.677	0.288	0.288	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.019	-0.017	8.984	-0.641	-0.641	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.907	0.964	11.269	-1.337	-1.337	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.019	0.017	12.179	-0.047	-0.047	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.073	0.020	13.739	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.003	0.003	15.297	-0.213	-0.213	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.015	-0.012	18.469	-0.121	-0.121	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.118	0.058	19.074	0.115	0.115	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.043	0.024	17.469	0.060	0.060	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.039	-0.015	13.433	0.052	0.052	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.041	0.037	14.385	0.243	0.243	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.865	0.954	15.180	-0.644	-0.644	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.889	0.951	8.463	-2.526	-2.526	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.030	-0.023	10.441	0.378	0.378	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.019	0.012	10.378	0.127	0.127	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.792	0.866	11.235	-1.151	-1.151	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.948	-0.979	4.634	7.126	7.329	-0.001	-0.006	-0.197	0.000
67	A	72	LEU	0	-0.007	0.011	7.106	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.891	0.936	8.625	-1.026	-1.026	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.022	-0.008	8.173	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.012	-0.009	2.747	-0.960	-0.254	0.162	-0.164	-0.704	-0.001
71	A	76	LYS	1	0.758	0.866	6.643	-1.188	-1.188	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.047	-0.011	9.574	-0.116	-0.116	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.053	-0.007	8.331	-0.153	-0.153	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.934	0.964	9.858	-0.507	-0.507	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.110	0.054	11.796	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.851	-0.915	11.974	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.024	0.010	11.641	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.033	-0.011	8.905	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.041	-0.008	2.487	-1.164	-0.454	1.364	-0.414	-1.661	0.001
80	A	85	GLY	0	0.056	0.033	6.638	0.204	0.204	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.042	-0.017	3.071	-0.635	0.159	0.063	-0.262	-0.596	0.002
82	A	87	LEU	0	-0.017	-0.015	5.018	-0.497	-0.392	-0.001	-0.003	-0.101	0.000
83	A	88	ASP	-1	-0.840	-0.908	5.640	0.822	0.822	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.010	5.446	0.740	0.779	-0.001	-0.004	-0.034	0.000
85	A	90	PHE	0	-0.022	-0.008	7.448	-0.352	-0.352	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.015	-0.068	10.228	0.214	0.214	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.024	-0.011	12.980	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.058	-0.010	15.659	-0.097	-0.097	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.945	0.961	18.049	-0.463	-0.463	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.004	-0.001	20.813	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.066	0.027	19.733	0.060	0.060	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.918	-0.960	21.145	0.562	0.562	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.914	-0.944	20.229	0.598	0.598	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.072	-0.022	13.310	0.092	0.092	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.009	-0.029	16.756	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.929	-0.952	12.417	1.501	1.501	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.051	0.045	7.908	-0.176	-0.176	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.010	0.000	6.763	0.515	0.515	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.010	0.004	2.545	-2.425	-0.413	1.200	-1.089	-2.123	0.010
100	A	105	VAL	0	0.020	0.014	2.519	-6.310	-3.735	1.550	-1.561	-2.564	-0.011
101	A	106	THR	0	0.008	-0.002	2.498	-3.470	0.170	3.870	-1.809	-5.701	0.010
102	A	107	HIS	0	0.075	0.038	4.180	-0.461	0.061	0.002	-0.082	-0.442	0.000
103	A	108	LEU	0	-0.039	-0.020	2.096	-6.907	-5.313	7.234	-2.916	-5.912	0.000
104	A	109	MET	0	-0.012	-0.026	1.850	-7.933	-19.107	24.030	-6.195	-6.662	0.026
105	A	110	GLY	0	-0.035	-0.009	2.664	-6.844	-5.030	0.422	-0.718	-1.518	-0.013
106	A	111	ALA	0	0.010	0.006	5.209	-0.898	-0.876	-0.001	-0.002	-0.019	0.000
107	A	112	ASP	-1	-0.809	-0.898	7.487	-2.214	-2.214	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.052	0.019	9.472	0.160	0.160	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.028	-0.003	10.592	0.334	0.334	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.133	-0.045	10.078	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.048	0.001	12.604	0.056	0.056	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.039	0.030	15.672	0.095	0.095	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.856	0.935	12.664	1.449	1.449	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.057	-0.013	17.937	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.080	-0.051	20.395	0.078	0.078	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.943	0.990	22.162	0.313	0.313	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.036	0.027	19.197	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.027	-0.010	23.795	0.037	0.037	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.723	-0.867	24.866	-0.259	-0.259	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.874	-0.929	25.652	-0.258	-0.258	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.028	0.001	20.936	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.011	20.659	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.025	-0.012	21.806	0.006	0.006	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.058	0.034	17.544	0.011	0.011	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.008	0.005	15.372	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.035	-0.032	17.366	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.035	-0.044	19.713	0.019	0.019	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.037	-0.003	15.157	0.029	0.029	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.046	-0.006	15.031	0.020	0.020	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.011	-0.022	16.535	0.056	0.056	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.780	0.897	17.022	0.171	0.171	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.033	0.014	15.057	0.039	0.039	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.040	-0.025	15.491	0.061	0.061	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.868	0.915	17.117	0.036	0.036	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.032	0.023	13.059	0.030	0.030	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.003	0.006	11.852	0.054	0.054	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.109	-0.080	15.320	0.034	0.034	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.078	-0.015	18.443	0.023	0.023	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.034	0.016	16.261	0.011	0.011	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.950	-0.967	18.136	0.293	0.293	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.047	-0.018	12.687	0.064	0.064	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.014	-0.018	16.213	-0.064	-0.064	0.000	0.000	0.000	0.000
143	A	148	HIS	0	0.021	0.002	9.425	0.155	0.155	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.832	0.908	13.218	-0.341	-0.341	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.882	-0.938	11.602	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.050	0.047	12.472	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.876	0.919	10.072	0.562	0.562	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.029	11.804	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.019	-0.019	7.998	0.040	0.040	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.082	-0.039	6.885	-0.174	-0.174	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.023	-0.004	8.650	0.228	0.228	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.017	0.014	5.842	-0.213	-0.213	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.016	-0.020	7.958	0.226	0.226	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.007	0.019	9.892	-0.203	-0.203	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.936	-1.001	11.222	-0.722	-0.722	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.903	-0.928	14.009	-0.428	-0.428	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.097	-0.066	14.973	0.046	0.046	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.885	-0.919	12.172	-0.326	-0.326	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.039	-0.024	11.017	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.873	0.933	6.713	0.530	0.530	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.012	0.000	8.891	-0.160	-0.160	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.029	-0.027	4.498	-0.357	-0.013	0.000	-0.017	-0.327	0.000
163	A	168	ASP	-1	-0.889	-0.945	4.717	0.877	1.042	-0.001	-0.008	-0.156	0.000
164	A	169	PHE	0	-0.033	-0.023	6.082	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.064	0.028	8.729	0.304	0.304	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.032	-0.021	11.154	0.208	0.208	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.035	0.006	10.349	0.234	0.234	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.791	0.903	9.058	-0.697	-0.697	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.036	-0.024	12.449	-0.224	-0.224	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.069	-0.026	12.434	0.065	0.065	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.845	-0.927	14.864	0.052	0.052	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.905	-0.946	17.175	0.029	0.029	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.837	-0.924	12.202	0.040	0.040	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.055	-0.022	16.098	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.026	0.013	18.467	0.003	0.003	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.039	0.029	20.047	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.004	0.011	21.259	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.015	0.008	16.244	-0.069	-0.069	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.077	0.011	14.360	0.039	0.039	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.075	-0.047	12.314	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.804	0.859	14.903	0.299	0.299	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.040	0.006	18.162	0.009	0.009	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.035	-0.044	15.949	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.868	0.945	15.951	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.041	0.027	20.369	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.037	0.011	23.551	0.019	0.019	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.762	-0.890	25.183	0.016	0.016	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.011	0.019	19.453	0.024	0.024	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.103	-0.031	22.772	0.008	0.008	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.006	-0.017	24.029	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.062	-0.016	24.209	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.005	0.008	27.169	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.027	-0.027	28.202	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.001	0.015	26.371	0.014	0.014	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.028	0.009	19.420	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.088	0.045	23.442	0.026	0.026	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.108	0.025	20.494	0.021	0.021	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.003	0.010	20.804	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.043	-0.013	19.075	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.700	-0.845	16.726	0.057	0.057	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.021	-0.001	19.025	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.014	-0.008	21.960	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.010	-0.015	17.771	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.014	0.008	18.462	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.015	0.007	20.365	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.073	-0.035	20.207	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.008	0.014	15.721	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.035	0.032	19.340	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.004	-0.009	22.266	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.831	-0.890	18.092	-0.628	-0.628	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	0.002	17.989	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.001	0.014	21.625	0.006	0.006	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.106	-0.067	25.031	0.003	0.003	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.015	0.011	22.343	0.007	0.007	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.856	0.923	22.548	0.425	0.425	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.039	0.032	19.514	0.013	0.013	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.017	21.719	0.028	0.028	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.011	-0.013	22.989	0.031	0.031	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.010	22.259	0.003	0.003	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.022	0.002	23.279	0.009	0.009	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.045	-0.045	23.343	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.855	-0.929	24.203	-0.133	-0.133	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.067	0.024	22.138	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	229	ILE	0	0.005	0.005	25.859	0.003	0.003	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.857	-0.914	27.669	-0.202	-0.202	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.050	-0.005	21.864	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.005	0.006	26.857	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.934	0.965	29.159	0.108	0.108	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.029	-0.007	26.590	0.003	0.003	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.007	0.012	25.435	0.000	0.000	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.006	-0.011	29.426	0.006	0.006	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.936	0.977	32.482	0.171	0.171	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.001	0.007	29.293	0.002	0.002	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.003	-0.009	30.404	0.005	0.005	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.012	33.290	0.010	0.010	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.023	-0.010	35.221	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.010	-0.007	34.764	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.060	0.048	37.285	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.033	0.000	39.267	0.006	0.006	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.896	-0.937	38.344	0.015	0.015	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.071	0.021	32.530	0.007	0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.026	0.007	35.900	0.009	0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.881	0.938	37.707	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.835	0.921	33.547	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.053	0.010	32.976	0.011	0.011	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.011	-0.010	32.137	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.036	33.699	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.858	-0.955	35.314	0.035	0.035	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.039	0.018	35.638	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.010	33.239	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.890	0.950	35.160	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.003	-0.007	38.021	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.005	0.005	33.447	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.030	0.030	34.070	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.051	-0.021	37.459	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.117	-0.082	39.027	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.060	-0.025	35.404	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.022	-0.003	39.880	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.012	-0.009	40.393	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.038	-0.020	35.654	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.002	0.019	39.382	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.905	0.965	34.903	0.098	0.098	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.054	-0.020	35.024	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.016	-0.019	36.626	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.128	0.040	30.117	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.033	0.042	33.828	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.043	-0.027	36.193	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.062	-0.014	30.795	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.029	-0.028	27.476	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.003	-0.008	31.753	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.025	-0.013	33.382	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.013	0.009	30.828	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.056	0.035	30.797	0.030	0.030	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.044	-0.001	32.496	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.007	0.010	31.738	0.008	0.008	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.038	0.015	28.468	0.004	0.004	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.040	-0.029	29.876	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.774	-0.872	32.123	-0.097	-0.097	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.011	0.007	25.903	0.010	0.010	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.002	-0.021	25.662	0.008	0.008	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.939	-0.977	28.906	-0.111	-0.111	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.821	0.916	29.900	0.103	0.103	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.002	0.018	24.746	0.014	0.014	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.040	-0.008	24.994	0.010	0.010	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.014	0.013	28.385	0.003	0.003	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	-0.010	29.385	0.008	0.008	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.830	-0.918	30.166	0.026	0.026	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.007	0.000	26.723	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.844	-0.931	28.434	0.059	0.059	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.753	0.858	30.913	0.001	0.001	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.706	0.858	24.495	0.017	0.017	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.001	0.020	26.509	0.012	0.012	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.035	0.000	25.223	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.029	21.198	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.011	-0.005	23.196	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.002	-0.004	25.203	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.020	-0.017	24.825	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.026	-0.004	21.586	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.029	25.659	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.128	-0.073	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.037	-0.001	29.568	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.069	25.115	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.013	0.002	23.523	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	309	ALA	0	0.001	0.020	27.017	0.006	0.006	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.048	-0.030	27.095	0.021	0.021	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.039	-0.032	23.115	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.109	-0.055	24.840	0.015	0.015	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.804	-0.899	25.320	-0.049	-0.049	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.076	-0.031	25.747	0.007	0.007	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.966	-0.976	26.958	0.017	0.017	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.922	-0.958	21.961	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.779	-0.857	21.436	-0.101	-0.101	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.013	0.022	18.971	0.017	0.017	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.037	-0.021	19.782	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.025	16.355	0.008	0.008	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.895	-0.930	17.680	0.288	0.288	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.024	-0.036	18.391	0.018	0.018	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.029	-0.004	12.463	0.053	0.053	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.873	-0.925	17.856	0.480	0.480	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.067	0.013	17.015	0.126	0.126	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.044	-0.011	18.769	0.006	0.006	0.000	0.000	0.000	0.000
322	A	327	PHE	0	0.020	-0.010	14.588	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.738	-0.861	16.104	0.865	0.865	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.076	-0.037	19.893	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.895	0.970	22.143	-0.487	-0.487	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.943	-0.967	23.032	0.523	0.523	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.022	-0.005	21.345	-0.027	-0.027	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.051	0.010	23.955	0.020	0.020	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.028	0.002	20.388	0.050	0.050	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.876	-0.956	20.735	0.740	0.740	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.847	-0.918	22.058	0.540	0.540	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.034	-0.010	17.505	0.061	0.061	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.886	0.965	17.142	-0.803	-0.803	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.069	0.015	17.313	0.049	0.049	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.002	0.025	17.514	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.054	-0.058	12.318	0.113	0.113	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.030	-0.004	13.766	0.089	0.089	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.852	-0.910	15.859	0.702	0.702	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.950	12.397	0.971	0.971	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.070	-0.023	10.736	0.064	0.064	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.043	-0.021	12.340	-0.048	-0.048	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.050	-0.036	15.346	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.053	-0.010	8.950	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.005	0.007	12.758	-0.072	-0.072	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.076	-0.043	11.399	0.038	0.038	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.937	-0.958	10.353	0.333	0.333	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB5)