FMO DATABASE

FMODB ID: PLG9X

Calculation Name: 3U8W-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-n-cyclopropyl-4-methylbenzamide

ligand 3-letter code: 09J

PDB ID: 3U8W

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-17

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. 1.20160629

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	-5788841.23108
FMO2-HF: Nuclear repulsion	5647983.659981
FMO2-HF: Total energy	-140857.571098
FMO2-MP2: Total energy	-141267.847228

3D Structure

Snapshot

Ligand structure

09J

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.
-110.599	-65.757	61.626	-29.098	-77.371	0.007

Interactive mode: IFIE and PIEDA for fragment #347(A:500:09J)

Summations of interaction energy for fragment #347(A:500:09J)

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.
-110.599	-65.757	61.626	-29.098	-77.371	-0.007

Interaction energy analysis for fragmet #347(A:500:09J)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.000

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	0.844	0.903	16.325	0.148	0.148	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.075	0.055	19.400	-0.017	-0.017	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.037	0.020	14.058	0.004	0.004	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.048	-0.042	14.971	0.008	0.008	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.938	0.961	16.593	0.090	0.090	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.064	0.021	14.934	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.992	-0.977	16.105	-0.089	-0.089	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.047	0.028	11.654	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.023	-0.016	9.483	0.199	0.199	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.966	0.968	13.179	0.109	0.109	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.031	-0.001	13.676	0.027	0.027	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.052	0.010	15.622	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.027	-0.012	6.697	-0.080	-0.080	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.931	-0.974	13.500	-0.131	-0.131	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.003	10.427	-0.044	-0.044	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.021	-0.007	12.091	0.038	0.038	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.877	-0.958	14.470	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.784	0.881	12.716	0.009	0.009	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.046	-0.036	10.082	0.065	0.065	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.023	0.016	12.924	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.030	-0.025	13.406	0.029	0.029	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.024	-0.002	10.342	0.009	0.009	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.005	0.003	9.041	-0.105	-0.105	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	-0.008	7.927	0.074	0.074	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.003	0.002	3.013	-1.516	-0.240	0.133	-0.322	-1.086	0.001
26	A	31	GLY	0	-0.018	0.009	3.355	-2.922	-2.034	0.045	-0.342	-0.591	-0.002
27	A	32	SER	0	-0.053	-0.046	4.084	0.755	0.925	0.000	-0.027	-0.144	0.000
28	A	33	GLY	0	0.068	0.034	3.337	-1.432	0.432	0.133	-0.634	-1.363	0.000
29	A	34	ALA	0	0.008	0.001	3.930	-5.023	-4.274	0.008	-0.117	-0.639	0.001
30	A	35	TYR	0	0.023	0.005	5.618	-1.387	-1.387	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.053	0.019	7.806	-0.685	-0.685	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.002	0.019	6.338	1.278	1.278	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.028	0.008	2.313	-3.404	-0.852	2.502	-1.151	-3.904	0.009
34	A	39	CYS	0	-0.041	-0.005	4.598	-1.191	-0.978	-0.001	-0.015	-0.198	0.000
35	A	40	ALA	0	0.034	0.032	5.149	0.165	0.165	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.002	-0.003	6.595	-0.325	-0.325	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.033	-0.010	9.758	0.218	0.218	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.712	-0.804	10.726	0.056	0.056	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.026	-0.045	12.639	0.041	0.041	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.906	0.951	15.444	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.000	-0.021	12.573	0.039	0.039	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.011	15.287	0.047	0.047	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.017	10.479	0.114	0.114	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.929	0.967	8.213	-0.742	-0.742	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.023	0.007	6.415	0.581	0.581	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.004	-0.002	2.198	-0.602	-0.216	2.442	-0.883	-1.946	0.002
47	A	52	VAL	0	0.005	0.000	3.330	-2.586	-1.614	0.123	-0.349	-0.746	-0.003
48	A	53	LYS	1	0.828	0.893	2.473	-8.910	-4.427	2.026	-1.821	-4.688	0.017
49	A	54	LYS	1	0.900	0.974	4.065	-1.164	-1.023	0.004	-0.017	-0.127	0.000
50	A	55	LEU	0	-0.013	-0.012	5.929	0.535	0.535	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.002	-0.010	8.737	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.929	0.965	12.127	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.060	0.038	11.561	0.033	0.033	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.061	0.016	13.048	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.035	-0.003	16.260	0.014	0.014	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.024	0.001	17.002	0.013	0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.107	0.044	16.717	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.007	13.187	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.087	-0.053	12.386	0.012	0.012	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.063	0.042	11.725	-0.122	-0.122	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.852	0.937	11.301	0.206	0.206	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.894	0.958	7.929	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.027	-0.010	6.896	-0.435	-0.435	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.017	7.709	-0.450	-0.450	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.788	0.857	5.159	0.681	0.681	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.784	-0.883	1.910	-19.591	-20.035	11.524	-4.422	-6.658	-0.050
67	A	72	LEU	0	-0.015	-0.002	3.361	-1.764	-0.974	0.044	-0.341	-0.494	-0.003
68	A	73	ARG	1	0.888	0.928	6.033	0.874	0.874	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.021	-0.010	2.714	-0.746	0.260	0.399	-0.260	-1.146	0.000
70	A	75	LEU	0	-0.022	-0.017	1.897	-1.601	-0.623	5.976	-1.600	-5.354	-0.004
71	A	76	LYS	1	0.780	0.869	4.269	1.352	1.470	0.001	-0.036	-0.083	0.000
72	A	77	HIS	0	-0.052	-0.015	7.293	0.174	0.174	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.060	-0.004	5.354	0.269	0.269	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.960	0.969	8.079	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.095	0.042	10.067	0.126	0.126	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.811	-0.892	10.425	1.418	1.418	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.005	0.024	10.656	0.155	0.155	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.044	-0.011	5.653	0.485	0.485	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.082	-0.018	2.538	-4.750	-1.475	1.900	-1.261	-3.912	0.013
80	A	85	GLY	0	0.095	0.037	4.762	-0.977	-0.726	-0.001	-0.012	-0.239	0.000
81	A	86	LEU	0	-0.085	-0.042	5.246	-0.302	-0.302	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.003	-0.002	7.401	0.249	0.249	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.840	-0.905	7.953	-0.285	-0.285	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.016	0.006	7.339	-0.468	-0.468	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.007	-0.004	8.767	0.227	0.227	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.003	-0.021	10.946	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.006	0.001	13.739	0.022	0.022	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.031	0.012	16.625	0.029	0.029	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.939	0.963	18.815	0.110	0.110	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.002	0.002	21.360	0.009	0.009	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.033	19.747	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.910	-0.970	21.438	-0.172	-0.172	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.965	-0.982	21.180	-0.145	-0.145	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.081	-0.024	13.589	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.048	-0.052	16.760	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.895	-0.928	12.783	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.012	-0.005	7.778	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.016	0.010	7.292	0.219	0.219	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.013	0.001	2.834	-1.187	-0.038	0.169	-0.215	-1.103	-0.001
100	A	105	VAL	0	0.005	0.011	3.530	-1.211	-0.421	0.018	-0.326	-0.481	-0.002
101	A	106	THR	0	0.045	0.025	2.598	-6.876	-2.854	2.711	-1.835	-4.899	-0.015
102	A	107	HIS	0	0.079	0.016	4.627	-0.163	0.237	-0.001	-0.020	-0.379	0.000
103	A	108	LEU	0	-0.065	-0.022	2.365	-2.774	-0.067	2.969	-1.735	-3.941	0.015
104	A	109	MET	0	-0.007	0.012	2.830	-6.785	-4.197	0.451	-0.745	-2.295	0.006
105	A	110	GLY	0	-0.011	-0.009	3.095	0.918	2.298	1.006	-0.570	-1.816	-0.004
106	A	111	ALA	0	-0.022	-0.010	3.085	-4.888	-3.180	0.998	-0.793	-1.913	0.002
107	A	112	ASP	-1	-0.815	-0.891	2.680	-5.021	-2.809	2.798	-1.190	-3.820	-0.009
108	A	113	LEU	0	0.048	0.009	3.865	-0.154	-0.113	0.052	0.163	-0.256	0.000
109	A	114	ASN	0	0.004	-0.004	6.292	0.306	0.306	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.069	-0.035	3.703	-2.375	-1.828	0.007	-0.112	-0.442	-0.001
111	A	116	ILE	0	0.063	0.032	6.923	0.242	0.242	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.016	0.009	9.476	0.145	0.145	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.866	0.944	8.264	2.283	2.283	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.075	-0.039	9.969	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.019	0.022	12.791	0.054	0.054	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.902	0.955	15.015	0.115	0.115	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.010	0.010	13.382	0.025	0.025	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.008	-0.005	17.674	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.801	-0.930	20.031	0.325	0.325	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.831	-0.889	21.498	0.464	0.464	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.100	0.048	16.484	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.019	-0.006	16.628	0.108	0.108	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.023	-0.015	17.653	0.107	0.107	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.086	0.040	15.265	0.072	0.072	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.030	-0.017	11.300	0.146	0.146	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.023	-0.029	14.093	0.182	0.182	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.018	-0.021	16.319	0.104	0.104	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.017	-0.006	13.288	0.225	0.225	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.051	-0.011	11.689	0.187	0.187	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.004	-0.015	13.011	0.045	0.045	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.796	0.897	15.352	-1.068	-1.068	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.007	-0.003	11.169	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.005	-0.026	9.803	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.849	0.921	11.876	-0.706	-0.706	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.030	0.035	9.636	-0.118	-0.118	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.006	0.007	6.742	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.094	-0.081	9.927	-0.221	-0.221	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.077	-0.028	12.731	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.023	0.022	10.723	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.941	-0.968	12.651	0.042	0.042	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.082	-0.029	6.613	-0.136	-0.136	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.021	-0.021	9.916	0.154	0.154	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.012	-0.018	5.875	-1.523	-1.523	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.844	0.896	7.466	-0.277	-0.277	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.877	-0.958	7.864	1.662	1.662	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.018	0.031	8.937	0.492	0.492	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.913	0.958	9.373	-1.938	-1.938	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.068	0.025	8.721	0.529	0.529	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.015	-0.022	5.595	-0.124	-0.124	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.095	-0.032	4.203	0.231	0.762	0.016	-0.108	-0.439	-0.001
151	A	156	LEU	0	-0.009	0.003	5.438	1.071	1.258	-0.001	-0.010	-0.175	0.000
152	A	157	ALA	0	0.016	0.006	3.134	-3.062	-1.419	0.434	-0.480	-1.596	0.003
153	A	158	VAL	0	-0.016	-0.018	4.371	-0.437	-0.230	0.009	0.056	-0.271	0.000
154	A	159	ASN	0	-0.045	-0.030	6.704	-0.251	-0.251	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.939	-0.996	8.421	-0.130	-0.130	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.910	-0.924	11.870	0.753	0.753	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.115	-0.054	12.286	-0.127	-0.127	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.835	-0.898	10.834	1.649	1.649	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.026	-0.022	8.644	0.451	0.451	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.824	0.881	5.869	-3.351	-3.351	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.020	-0.006	5.965	0.673	0.673	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.008	-0.014	2.305	-5.119	-0.660	4.753	-2.031	-7.181	0.017
163	A	168	ASP	-1	-0.870	-0.952	1.826	-7.382	-10.573	12.710	-4.244	-5.276	0.030
164	A	169	PHE	0	0.000	0.010	2.334	-8.202	-6.346	2.815	-0.087	-4.584	-0.014
165	A	170	GLY	0	-0.031	-0.021	2.817	-4.220	-2.791	0.322	-0.679	-1.072	-0.009
166	A	171	LEU	0	-0.012	-0.002	2.141	-1.322	-0.813	2.132	-0.527	-2.114	-0.005
167	A	172	ALA	0	-0.016	-0.015	5.731	0.148	0.148	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.904	0.939	8.676	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.076	0.055	8.566	-0.080	-0.080	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.038	-0.017	12.347	-0.126	-0.126	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.873	-0.949	15.684	0.201	0.201	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.947	-0.959	19.039	0.099	0.099	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.872	-0.934	13.382	0.624	0.624	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.057	0.005	14.279	0.046	0.046	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.035	-0.027	18.086	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.023	0.018	21.229	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.016	-0.011	19.525	0.044	0.044	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.003	0.011	16.602	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.068	0.015	12.836	0.060	0.060	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.093	-0.080	12.843	0.116	0.116	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.831	0.887	14.814	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.048	-0.001	15.549	0.006	0.006	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.036	-0.050	13.611	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.898	0.972	11.988	-0.652	-0.652	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.039	0.020	16.755	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.016	0.009	18.811	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.760	-0.862	19.713	0.318	0.318	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.019	-0.016	14.203	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.050	0.013	18.656	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.002	-0.012	20.025	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.058	-0.018	19.773	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.012	-0.002	22.162	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.010	-0.026	22.122	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.009	0.018	18.726	0.009	0.009	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.011	0.015	13.610	0.008	0.008	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.093	0.057	16.844	0.008	0.008	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.098	0.017	13.575	0.013	0.013	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.005	-0.006	14.644	0.077	0.077	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.034	-0.024	13.447	0.009	0.009	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.829	10.925	1.000	1.000	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.004	0.004	13.583	0.087	0.087	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.016	-0.002	16.798	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.001	-0.015	13.785	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.005	0.003	14.393	0.010	0.010	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.043	0.021	16.454	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.077	-0.040	17.373	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.013	11.969	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.019	15.404	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.011	-0.001	17.856	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.837	-0.876	14.166	0.040	0.040	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.044	-0.026	12.934	-0.083	-0.083	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.031	0.003	16.888	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.062	-0.034	20.363	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.029	-0.005	17.742	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.865	0.919	18.514	0.041	0.041	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.027	0.022	16.416	0.023	0.023	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.032	0.024	18.565	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.010	-0.018	20.513	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.016	19.832	0.026	0.026	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.002	-0.003	21.055	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.043	-0.047	22.221	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.852	-0.918	24.456	0.068	0.068	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.057	0.016	20.563	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.013	-0.003	24.748	0.010	0.010	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.854	-0.931	26.655	0.062	0.062	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.049	0.014	20.294	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.002	0.007	25.656	0.011	0.011	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.935	0.970	27.035	-0.067	-0.067	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.016	-0.006	24.408	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.013	0.020	22.746	0.005	0.005	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.025	-0.026	27.065	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.922	0.976	30.115	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.017	0.015	26.173	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.013	-0.018	26.289	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.006	0.014	29.716	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.006	0.000	30.902	0.008	0.008	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.007	-0.007	29.792	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.039	0.035	32.039	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.011	-0.018	33.827	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.975	-1.002	32.439	0.114	0.114	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.052	0.031	26.536	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.036	0.010	29.979	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.907	0.960	31.983	-0.100	-0.100	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.784	0.867	27.502	-0.175	-0.175	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.053	0.000	27.267	0.004	0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.010	-0.004	26.497	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.017	0.016	27.582	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.857	-0.943	29.419	0.066	0.066	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.004	-0.009	31.336	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.010	0.008	28.366	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.922	0.962	30.388	-0.086	-0.086	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.018	-0.010	32.888	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.026	0.023	30.518	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.008	0.020	29.508	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.049	-0.033	33.400	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.098	-0.053	36.004	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.047	-0.014	32.147	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.007	-0.009	36.818	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.013	-0.006	37.176	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.034	-0.019	33.578	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.003	0.013	35.704	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.921	0.970	30.877	-0.178	-0.178	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.027	-0.005	31.885	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.007	-0.020	33.289	0.020	0.020	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.080	0.022	26.450	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.050	0.033	29.922	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.037	-0.029	32.283	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.064	-0.014	27.269	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.016	-0.013	23.666	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.000	-0.001	27.880	0.009	0.009	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.022	-0.009	28.789	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.006	0.015	26.028	0.004	0.004	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.028	0.005	26.475	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.037	0.008	27.977	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.006	0.002	28.195	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.045	0.021	23.918	0.022	0.022	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.017	-0.012	25.343	0.017	0.017	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.794	-0.868	27.677	0.264	0.264	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.000	0.003	22.319	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.030	-0.007	21.413	0.020	0.020	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.964	-0.988	24.829	0.205	0.205	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.841	0.922	25.665	-0.280	-0.280	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.014	0.007	19.425	0.013	0.013	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.040	-0.011	21.700	0.004	0.004	0.000	0.000	0.000	0.000
285	A	290	VAL	0	-0.001	0.010	23.851	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	-0.002	24.135	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.831	-0.904	24.741	0.200	0.200	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.075	0.025	20.687	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.889	-0.937	22.215	0.220	0.220	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.855	0.924	24.459	-0.175	-0.175	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.687	0.819	19.154	-0.364	-0.364	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.003	0.022	21.237	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.025	-0.005	19.286	0.043	0.043	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.075	0.025	15.718	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.016	0.003	17.831	0.007	0.007	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.001	-0.003	20.252	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.013	-0.013	20.046	-0.022	-0.022	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.006	17.905	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.037	21.890	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.061	24.876	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.031	-0.003	26.733	0.016	0.016	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.057	-0.037	21.222	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.004	20.015	0.021	0.021	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.009	0.001	24.581	0.018	0.018	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.089	-0.041	24.450	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.037	-0.049	20.979	0.033	0.033	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.117	-0.049	23.153	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.821	-0.913	23.378	0.398	0.398	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.078	-0.027	23.085	0.034	0.034	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.962	-0.977	23.818	0.321	0.321	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.920	-0.951	20.623	0.685	0.685	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.784	-0.880	18.420	0.699	0.699	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.001	0.024	15.697	-0.055	-0.055	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.034	-0.032	15.775	0.072	0.072	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.018	-0.017	12.554	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.895	-0.932	14.570	0.091	0.091	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.015	-0.001	14.236	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.006	0.004	7.541	-0.156	-0.156	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.859	-0.896	12.440	-0.210	-0.210	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.061	0.016	10.560	-0.106	-0.106	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.041	-0.047	12.723	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.053	-0.029	8.425	0.048	0.048	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.710	-0.828	9.280	-0.640	-0.640	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.018	0.010	13.607	0.036	0.036	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.910	0.968	16.451	0.300	0.300	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.924	-0.960	17.272	-0.161	-0.161	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.024	-0.014	16.944	0.009	0.009	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.004	-0.010	19.592	0.005	0.005	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.015	-0.019	18.175	-0.031	-0.031	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.882	-0.945	18.438	-0.221	-0.221	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.871	-0.925	19.879	-0.199	-0.199	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.024	-0.015	13.631	-0.066	-0.066	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.897	0.962	15.058	0.151	0.151	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.039	0.015	16.572	-0.030	-0.030	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.008	14.761	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.037	-0.032	10.983	-0.106	-0.106	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.020	0.002	13.341	-0.064	-0.064	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.926	16.111	-0.329	-0.329	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.918	-0.955	11.221	-0.646	-0.646	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.042	-0.015	11.233	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.044	-0.023	13.383	0.048	0.048	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.044	-0.017	15.475	0.045	0.045	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.015	10.952	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.008	14.488	0.046	0.046	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.082	-0.047	13.712	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.940	12.371	0.261	0.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:500:09J)