FMO DATABASE

FMODB ID: PGK1P

Calculation Name: 1BL6-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-fluorophenyl)-1-cycloropropylmethyl-5-(4-pyridyl)-imidazole

ligand 3-letter code: SB6

PDB ID: 1BL6

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	-5734823.231268
FMO2-HF: Nuclear repulsion	5594915.504393
FMO2-HF: Total energy	-139907.726875
FMO2-MP2: Total energy	-140316.639203

3D Structure

Snapshot

Ligand structure

SB6

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.
-84.607	-55.961	42.353	-22.269	-48.729	-0.100

Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB6)

Summations of interaction energy for fragment #347(A:800:SB6)

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.
-84.607	-55.961	42.353	-22.269	-48.729	0.1

Interaction energy analysis for fragmet #347(A:800:SB6)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.097 / q_NPA : 0.038

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

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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	0.855	0.904	15.367	-0.796	-0.796	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.099	0.065	18.525	0.019	0.019	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.006	0.020	13.625	0.023	0.023	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.045	-0.027	14.458	-0.105	-0.105	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.958	0.987	16.384	-0.582	-0.582	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.050	0.006	15.105	-0.131	-0.131	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.967	-0.974	16.092	0.459	0.459	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.038	0.019	12.420	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.005	-0.006	10.962	0.078	0.078	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.965	0.979	14.439	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.022	0.015	12.420	0.097	0.097	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.027	-0.016	15.268	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	18	TRP	0	0.022	-0.014	7.116	0.189	0.189	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.921	-0.970	13.350	0.708	0.708	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.005	0.014	9.919	0.151	0.151	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.018	-0.008	11.548	-0.171	-0.171	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.844	-0.955	13.940	0.572	0.572	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.775	0.896	11.648	-1.238	-1.238	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.068	-0.081	9.078	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.007	-0.019	12.223	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.017	-0.016	12.840	0.013	0.013	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.010	0.011	10.124	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.010	0.000	9.369	-0.107	-0.107	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.037	-0.027	8.284	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.009	0.000	3.429	-0.561	-0.021	0.017	-0.092	-0.465	0.000
26	A	31	GLY	0	0.029	0.028	3.563	-2.456	-1.890	0.010	-0.210	-0.367	-0.001
27	A	32	SER	0	-0.048	-0.038	4.163	0.532	0.752	0.001	-0.028	-0.193	0.000
28	A	33	GLY	0	0.030	0.026	5.623	-0.669	-0.669	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.010	-0.013	6.393	0.451	0.451	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.060	-0.028	2.307	-12.334	-7.516	4.499	-3.390	-5.927	0.038
31	A	36	GLY	0	0.041	0.017	7.323	0.423	0.423	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.001	0.014	6.199	-0.276	-0.276	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.026	0.021	2.407	-0.814	1.453	0.861	-0.593	-2.534	0.003
34	A	39	CYS	0	-0.029	0.000	5.435	-1.056	-1.056	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.011	0.031	5.264	0.351	0.351	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.018	-0.015	6.250	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.036	-0.005	9.122	0.189	0.189	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.697	-0.801	10.146	1.042	1.042	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.040	-0.029	12.106	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.897	0.943	14.557	-0.725	-0.725	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.013	-0.011	11.707	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.011	0.016	14.668	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.001	0.011	9.088	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.930	0.970	8.025	-0.533	-0.533	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.016	-0.026	5.951	0.274	0.274	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.051	0.017	2.732	-2.596	-0.884	2.965	-1.331	-3.345	0.012
47	A	52	VAL	0	-0.018	-0.011	2.723	-3.876	-1.964	0.492	-1.018	-1.386	-0.014
48	A	53	LYS	1	0.845	0.922	2.769	-28.633	-22.182	4.766	-3.444	-7.772	0.046
49	A	54	LYS	1	0.873	0.952	4.236	-1.913	-1.724	0.003	-0.045	-0.147	0.000
50	A	55	LEU	0	-0.016	-0.018	6.715	0.015	0.015	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.003	-0.019	9.543	-0.426	-0.426	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.940	0.981	12.729	-1.234	-1.234	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.024	0.021	12.134	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.081	0.023	13.903	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.054	-0.021	15.819	-0.198	-0.198	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.016	-0.036	18.463	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.057	18.765	0.106	0.106	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.049	0.030	17.706	0.055	0.055	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.006	0.014	13.791	0.071	0.071	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.036	0.023	13.985	0.210	0.210	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.852	0.941	14.812	-0.475	-0.475	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.890	0.956	7.884	-2.194	-2.194	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.028	-0.019	9.888	0.324	0.324	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.031	0.024	9.836	0.132	0.132	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.826	0.904	11.006	-0.881	-0.881	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.874	-0.938	4.255	7.030	7.319	0.001	-0.028	-0.263	0.000
67	A	72	LEU	0	-0.021	0.000	6.739	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.904	0.953	8.091	-0.914	-0.914	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.004	-0.006	7.805	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.010	-0.017	2.419	-1.030	-0.267	0.436	-0.201	-0.998	-0.002
71	A	76	LYS	1	0.768	0.885	6.376	-1.203	-1.203	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.039	-0.008	9.389	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.055	-0.009	8.203	-0.172	-0.172	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.913	0.956	9.847	-0.604	-0.604	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.063	11.958	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.833	-0.915	11.791	-0.238	-0.238	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.012	-0.002	11.064	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.035	-0.009	8.828	-0.250	-0.250	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.053	-0.015	2.525	-1.011	-0.560	2.423	-0.495	-2.379	0.001
80	A	85	GLY	0	0.077	0.042	6.700	0.275	0.275	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.045	0.011	3.466	0.048	0.512	0.010	-0.120	-0.355	0.001
82	A	87	LEU	0	-0.004	-0.003	5.336	-0.449	-0.449	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.829	-0.880	5.865	1.296	1.296	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.004	0.010	5.515	1.014	1.014	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.036	-0.009	7.468	-0.448	-0.448	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.000	-0.028	10.192	0.190	0.190	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.005	-0.003	12.992	-0.083	-0.083	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.059	0.003	16.040	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.948	0.957	18.072	-0.561	-0.561	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.005	0.005	20.799	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.069	0.028	19.734	0.066	0.066	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.929	-0.980	21.034	0.595	0.595	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.879	-0.930	21.378	0.692	0.692	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.113	-0.041	13.331	0.091	0.091	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.036	-0.038	16.920	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.936	-0.951	12.900	1.470	1.470	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.025	-0.001	7.745	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.014	0.011	7.134	0.319	0.319	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.008	0.004	2.683	-2.005	-0.457	1.159	-0.913	-1.795	0.008
100	A	105	VAL	0	0.010	0.003	3.091	-3.505	-1.144	0.387	-1.120	-1.628	-0.002
101	A	106	THR	0	-0.022	-0.053	2.768	-3.584	-0.448	2.923	-1.388	-4.670	0.007
102	A	107	HIS	0	0.073	0.026	4.441	-0.005	0.455	0.000	-0.061	-0.399	0.000
103	A	108	LEU	0	-0.032	-0.019	2.331	-7.480	-3.923	3.482	-2.523	-4.517	-0.005
104	A	109	MET	0	-0.009	-0.006	1.762	-6.555	-13.797	17.607	-4.046	-6.319	0.015
105	A	110	GLY	0	-0.014	-0.003	3.794	-0.368	0.135	0.045	0.011	-0.558	0.001
106	A	111	ALA	0	0.014	0.013	6.434	-0.902	-0.902	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.820	-0.913	5.732	-4.657	-4.657	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.049	0.015	7.630	0.601	0.601	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.046	-0.022	9.107	0.776	0.776	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.085	-0.029	8.849	0.125	0.125	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.041	0.026	11.683	0.223	0.223	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.039	0.027	14.485	0.184	0.184	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.856	0.913	12.305	2.075	2.075	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.045	-0.024	16.489	0.064	0.064	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.047	-0.019	19.469	0.110	0.110	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.978	1.022	20.591	0.449	0.449	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.016	-0.002	17.980	0.018	0.018	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.010	-0.006	22.418	0.020	0.020	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.740	-0.871	23.832	-0.455	-0.455	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.888	-0.940	24.901	-0.384	-0.384	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.026	0.008	20.211	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.046	-0.018	20.083	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.037	-0.036	20.938	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.046	0.032	16.803	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.013	0.004	14.739	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.022	16.691	-0.062	-0.062	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.031	-0.026	18.887	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.013	-0.009	14.441	0.035	0.035	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.051	-0.014	13.952	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.018	15.413	0.051	0.051	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.812	0.916	16.400	0.331	0.331	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.020	0.001	14.107	0.070	0.070	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.039	-0.028	15.056	0.069	0.069	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.911	0.968	16.597	0.219	0.219	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.017	0.020	12.878	0.053	0.053	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.001	0.017	11.785	0.065	0.065	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.117	-0.079	15.252	0.078	0.078	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.056	-0.027	18.320	0.054	0.054	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.004	0.006	16.057	0.031	0.031	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.920	-0.958	17.820	0.118	0.118	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.043	-0.003	12.699	0.051	0.051	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.021	-0.027	15.670	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.015	-0.010	8.807	0.344	0.344	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.903	0.928	12.475	0.048	0.048	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.911	-0.951	9.588	-1.427	-1.427	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.042	0.040	10.347	-0.384	-0.384	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.904	0.937	8.136	2.455	2.455	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.055	0.025	9.627	-0.383	-0.383	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.010	-0.017	5.900	0.305	0.305	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.048	-0.022	4.953	-3.599	-3.411	-0.001	-0.006	-0.181	0.000
151	A	156	LEU	0	-0.028	-0.007	6.508	0.575	0.575	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.017	0.008	5.279	-0.291	-0.291	0.000	0.000	0.000	0.000
153	A	158	VAL	0	-0.033	-0.015	7.334	0.477	0.477	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.039	-0.015	9.310	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.933	-0.995	10.640	-0.320	-0.320	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.887	-0.928	13.929	-0.327	-0.327	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.127	-0.081	14.295	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.860	-0.878	11.784	-0.344	-0.344	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.022	-0.020	10.240	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.885	0.940	5.846	0.829	0.829	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.035	-0.019	8.001	-0.548	-0.548	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.007	-0.019	3.445	-1.156	0.101	0.038	-0.214	-1.080	0.000
163	A	168	ASP	-1	-0.923	-0.957	3.093	-5.315	-3.079	0.229	-1.014	-1.451	-0.008
164	A	169	PHE	0	-0.024	-0.015	5.655	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.026	0.007	8.231	0.334	0.334	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.078	-0.043	10.860	0.239	0.239	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.041	-0.002	8.883	0.358	0.358	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.876	0.942	5.702	-0.292	-0.292	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.009	0.004	11.047	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.049	-0.040	12.207	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.882	-0.915	14.219	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.931	-0.947	16.150	-0.248	-0.248	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.936	-0.974	11.617	-0.634	-0.634	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.042	-0.027	14.988	-0.193	-0.193	0.000	0.000	0.000	0.000
175	A	180	THR	0	0.029	0.022	17.410	0.020	0.020	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.039	0.030	19.156	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.002	0.003	20.304	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.026	0.000	15.216	-0.080	-0.080	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.067	0.003	12.851	0.032	0.032	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.068	-0.042	11.182	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.863	0.890	13.121	0.667	0.667	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.058	0.003	16.527	0.024	0.024	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.025	-0.041	14.078	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.882	0.966	14.108	0.651	0.651	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.050	0.029	18.235	0.021	0.021	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.014	-0.002	21.590	0.013	0.013	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.745	-0.860	23.741	-0.287	-0.287	0.000	0.000	0.000	0.000
188	A	193	ILE	0	0.006	0.013	17.938	0.038	0.038	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.094	-0.017	20.858	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.031	-0.028	21.824	0.011	0.011	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.058	-0.025	22.017	0.042	0.042	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.000	0.009	25.237	0.018	0.018	0.000	0.000	0.000	0.000
193	A	198	MET	0	0.002	-0.017	26.912	0.017	0.017	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.009	0.008	25.471	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.034	0.022	18.746	0.008	0.008	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.095	0.043	22.628	0.013	0.013	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.111	0.024	19.707	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.000	0.015	20.165	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.047	-0.021	18.227	-0.042	-0.042	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.706	-0.842	16.105	-0.546	-0.546	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.031	-0.005	18.188	-0.088	-0.088	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.014	-0.003	19.952	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.015	15.520	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.016	0.010	16.964	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.052	0.029	18.155	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.097	-0.038	18.036	0.017	0.017	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.011	0.009	13.608	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.017	0.023	17.347	0.007	0.007	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.011	-0.015	20.343	0.027	0.027	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.832	-0.895	16.375	-1.243	-1.243	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.023	0.008	15.920	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.003	0.012	19.864	0.050	0.050	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.106	-0.064	23.352	0.034	0.034	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.020	0.001	20.772	0.031	0.031	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.863	0.933	21.290	0.685	0.685	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.024	0.020	17.870	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.017	0.017	20.111	0.066	0.066	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.004	-0.013	21.148	0.068	0.068	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.006	0.008	20.495	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.028	0.006	21.508	0.041	0.041	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.058	-0.056	21.897	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.844	-0.922	23.195	-0.366	-0.366	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.063	0.014	20.917	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.002	-0.002	24.348	0.006	0.006	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.835	-0.909	26.209	-0.431	-0.431	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.046	0.002	19.751	-0.023	-0.023	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.001	0.008	24.974	0.000	0.000	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.930	0.963	27.138	0.281	0.281	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.028	-0.008	24.746	0.014	0.014	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.006	23.212	0.004	0.004	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.023	-0.020	27.365	0.018	0.018	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.954	0.985	30.561	0.361	0.361	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.011	-0.011	27.111	0.012	0.012	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.003	-0.017	28.111	0.014	0.014	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.004	0.026	31.152	0.019	0.019	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.034	-0.023	32.940	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.015	-0.004	32.669	0.006	0.006	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.044	0.037	35.149	0.007	0.007	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.006	37.775	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.910	-0.956	37.398	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.067	0.020	31.201	0.007	0.007	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.039	0.020	34.582	0.006	0.006	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.869	0.931	36.325	0.078	0.078	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.823	0.917	33.097	0.138	0.138	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.041	0.011	31.085	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.044	0.006	30.997	0.005	0.005	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.027	31.649	0.007	0.007	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.860	-0.946	33.446	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.008	0.002	33.822	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.016	0.010	31.261	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.925	0.974	33.137	0.068	0.068	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.021	-0.016	36.057	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.001	0.002	31.538	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.016	0.015	31.866	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.053	-0.032	35.385	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.093	-0.044	37.389	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.067	-0.030	33.258	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.008	-0.005	37.920	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	GLN	0	0.004	-0.002	38.319	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	265	MET	0	0.001	-0.001	34.263	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.012	0.008	37.274	0.001	0.001	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.936	0.982	32.481	0.263	0.263	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.057	-0.004	31.553	0.013	0.013	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.005	-0.015	34.606	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.089	0.030	27.971	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.041	0.046	31.866	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.036	-0.031	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.049	-0.012	28.853	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.038	-0.033	25.475	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.008	0.001	30.017	0.012	0.012	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.032	-0.017	31.768	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.005	0.018	28.751	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.054	0.035	29.522	0.043	0.043	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.041	0.002	30.718	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.001	0.007	30.899	0.003	0.003	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.049	0.022	26.760	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.041	-0.032	28.015	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.809	-0.882	30.110	-0.262	-0.262	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.004	0.001	24.666	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	-0.003	23.633	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.959	-0.998	26.791	-0.284	-0.284	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.842	0.928	28.790	0.266	0.266	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.010	0.006	21.950	0.002	0.002	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.043	-0.017	22.761	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.004	0.010	26.174	0.023	0.023	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.005	-0.015	27.757	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.868	-0.956	28.709	-0.159	-0.159	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.048	0.017	26.061	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.886	-0.928	27.768	-0.122	-0.122	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.794	0.895	30.167	0.152	0.152	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.706	0.840	23.607	0.314	0.314	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.009	0.016	25.793	0.022	0.022	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.046	-0.001	24.522	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.062	0.028	20.586	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.028	0.005	22.543	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.007	-0.001	24.846	0.004	0.004	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.017	23.788	0.002	0.002	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.029	-0.005	20.919	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.037	0.027	24.884	0.006	0.006	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.129	-0.073	27.800	0.007	0.007	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.011	-0.009	28.828	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.086	-0.072	24.147	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.015	0.006	22.967	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.001	0.012	26.414	0.014	0.014	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.032	-0.023	26.418	0.029	0.029	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.031	-0.026	22.269	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.112	-0.057	24.154	0.022	0.022	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.812	-0.906	24.912	-0.103	-0.103	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.084	-0.039	25.201	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.963	-0.976	26.410	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.905	-0.940	21.327	-0.106	-0.106	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.806	-0.873	20.965	-0.282	-0.282	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.023	0.001	19.019	0.011	0.011	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.021	19.923	-0.043	-0.043	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.012	-0.024	16.377	0.021	0.021	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.910	-0.933	17.672	0.248	0.248	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.011	-0.025	18.278	0.001	0.001	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.021	-0.011	13.024	0.096	0.096	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.830	-0.850	17.649	0.370	0.370	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.030	-0.037	16.697	0.118	0.118	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.061	-0.074	18.241	0.000	0.000	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.028	-0.010	14.254	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.750	-0.883	15.747	0.645	0.645	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.043	-0.014	19.596	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.892	0.964	21.599	-0.404	-0.404	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.944	-0.977	22.783	0.394	0.394	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.003	0.014	20.821	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.046	0.015	23.571	0.006	0.006	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.037	-0.003	19.975	0.048	0.048	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.890	-0.959	20.322	0.679	0.679	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.847	-0.928	21.866	0.494	0.494	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.013	-0.003	17.266	0.057	0.057	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.877	0.958	17.128	-0.787	-0.787	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.051	0.004	17.179	0.066	0.066	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.029	0.029	17.111	0.010	0.010	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.054	-0.044	12.205	0.116	0.116	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.024	-0.010	13.701	0.114	0.114	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.839	-0.907	15.772	0.734	0.734	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.942	-0.969	12.534	0.965	0.965	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.064	-0.029	10.575	0.093	0.093	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.048	-0.029	12.385	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.033	-0.017	15.482	-0.040	-0.040	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.051	-0.008	9.298	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	349	VAL	0	0.006	0.004	12.907	-0.052	-0.052	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.097	-0.051	11.582	0.028	0.028	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.922	-0.948	10.227	0.572	0.572	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:800:SB6)