FMO DATABASE

FMODB ID: P8YYX

Calculation Name: 3U8W-A-Xray12

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: 2017-08-22

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	-5789131.555732
FMO2-HF: Nuclear repulsion	5648273.742339
FMO2-HF: Total energy	-140857.813393
FMO2-MP2: Total energy	-141267.763245

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.
-112.776	-68.960	62.280	-29.455	-76.643	0.008

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.
-112.776	-68.96	62.28	-29.455	-76.643	-0.008

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 : -0.009 / q_NPA : -0.005

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	16.330	0.123	0.123	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.079	0.056	19.395	-0.017	-0.017	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.033	0.020	14.077	0.005	0.005	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.045	-0.039	14.965	0.004	0.004	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.934	0.958	16.632	0.092	0.092	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.054	0.019	14.987	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.983	-0.974	16.123	-0.105	-0.105	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.052	0.029	11.693	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.027	-0.018	9.512	0.192	0.192	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.964	0.967	13.214	0.136	0.136	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.031	-0.002	13.647	0.032	0.032	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.050	0.013	15.603	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.018	-0.008	6.690	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.931	-0.975	13.537	-0.126	-0.126	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.008	0.004	10.476	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.023	-0.009	12.091	0.035	0.035	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.877	-0.960	14.476	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.790	0.891	12.692	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.050	-0.041	10.059	0.066	0.066	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.015	12.919	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.025	-0.027	13.406	0.029	0.029	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.022	0.001	10.376	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.003	0.003	9.070	-0.097	-0.097	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.005	-0.006	7.954	0.079	0.079	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.001	0.000	3.033	-1.529	-0.260	0.122	-0.320	-1.070	0.001
26	A	31	GLY	0	-0.016	0.008	3.382	-2.943	-2.078	0.042	-0.325	-0.581	-0.002
27	A	32	SER	0	-0.047	-0.041	4.087	0.812	0.983	0.000	-0.026	-0.145	0.000
28	A	33	GLY	0	0.069	0.034	3.316	-1.508	0.361	0.134	-0.640	-1.363	0.000
29	A	34	ALA	0	0.006	0.000	3.923	-4.896	-4.146	0.008	-0.116	-0.641	0.001
30	A	35	TYR	0	0.023	0.003	5.626	-1.389	-1.389	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.050	0.018	7.756	-0.671	-0.671	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.004	0.018	6.369	1.239	1.239	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.029	0.008	2.314	-3.456	-0.842	2.366	-1.133	-3.847	0.010
34	A	39	CYS	0	-0.053	-0.007	4.628	-1.221	-1.012	-0.001	-0.014	-0.194	0.000
35	A	40	ALA	0	0.029	0.028	5.144	0.174	0.174	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.000	-0.005	6.595	-0.331	-0.331	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.029	-0.009	9.758	0.220	0.220	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.718	-0.809	10.810	0.097	0.097	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.031	-0.047	12.708	0.041	0.041	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.909	0.953	15.405	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.002	-0.023	12.699	0.039	0.039	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.003	0.013	15.297	0.045	0.045	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.017	10.491	0.113	0.113	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.932	0.967	8.231	-0.769	-0.769	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.022	0.006	6.497	0.587	0.587	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.001	-0.001	2.221	-0.583	-0.167	2.315	-0.840	-1.890	0.001
47	A	52	VAL	0	0.004	0.000	3.301	-2.609	-1.636	0.121	-0.352	-0.742	-0.003
48	A	53	LYS	1	0.836	0.907	2.422	-7.645	-3.210	1.984	-1.810	-4.609	0.017
49	A	54	LYS	1	0.908	0.978	4.145	-1.144	-1.002	0.003	-0.020	-0.126	0.000
50	A	55	LEU	0	-0.018	-0.013	5.956	0.511	0.511	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.002	-0.013	8.751	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.935	0.966	12.136	-0.061	-0.061	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.050	0.036	11.586	0.024	0.024	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.066	0.018	12.991	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.034	-0.005	16.217	0.018	0.018	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.023	0.001	17.004	0.013	0.013	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.104	0.043	16.723	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.005	0.007	13.196	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.084	-0.048	12.389	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.064	0.041	11.731	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.864	0.945	11.315	0.202	0.202	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.896	0.960	7.935	0.008	0.008	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.032	-0.011	6.904	-0.432	-0.432	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.017	0.018	7.713	-0.407	-0.407	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.792	0.862	5.171	0.700	0.700	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.783	-0.886	1.833	-22.217	-23.639	13.223	-5.011	-6.790	-0.057
67	A	72	LEU	0	-0.016	-0.001	3.392	-1.437	-0.692	0.040	-0.314	-0.471	-0.002
68	A	73	ARG	1	0.882	0.927	6.055	0.795	0.795	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.028	-0.012	2.705	-0.765	0.243	0.388	-0.258	-1.138	0.000
70	A	75	LEU	0	-0.018	-0.016	1.945	-1.813	-0.466	5.278	-1.435	-5.191	-0.002
71	A	76	LYS	1	0.793	0.884	4.311	1.124	1.235	0.001	-0.034	-0.078	0.000
72	A	77	HIS	0	-0.053	-0.017	7.385	0.137	0.137	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.062	-0.006	5.353	0.215	0.215	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.961	0.972	8.092	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.092	0.041	10.062	0.112	0.112	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.812	-0.893	10.437	1.464	1.464	0.000	0.000	0.000	0.000
77	A	82	ASN	0	0.000	0.013	10.676	0.151	0.151	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.039	-0.010	5.676	0.476	0.476	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.079	-0.014	2.553	-4.671	-1.397	1.816	-1.226	-3.864	0.013
80	A	85	GLY	0	0.094	0.034	4.769	-0.923	-0.674	-0.001	-0.011	-0.237	0.000
81	A	86	LEU	0	-0.091	-0.044	5.293	-0.291	-0.291	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.001	0.000	7.395	0.232	0.232	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.838	-0.901	7.939	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.013	0.000	7.364	-0.453	-0.453	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.014	-0.003	8.768	0.216	0.216	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.010	-0.020	10.974	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.004	0.002	13.767	0.024	0.024	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.029	0.015	16.658	0.028	0.028	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.937	0.959	18.843	0.100	0.100	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.000	0.003	21.388	0.011	0.011	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.071	0.031	19.779	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.909	-0.971	21.465	-0.160	-0.160	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.964	-0.980	21.215	-0.139	-0.139	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.079	-0.025	13.617	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.053	-0.052	16.783	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.897	-0.928	12.795	-0.138	-0.138	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.016	-0.006	7.810	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.015	0.010	7.309	0.195	0.195	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.013	0.002	2.880	-1.131	-0.018	0.143	-0.199	-1.058	-0.001
100	A	105	VAL	0	0.004	0.010	3.539	-1.263	-0.487	0.017	-0.317	-0.474	-0.002
101	A	106	THR	0	0.046	0.028	2.639	-6.757	-2.712	2.528	-1.787	-4.787	-0.014
102	A	107	HIS	0	0.080	0.018	4.696	-0.154	0.240	-0.001	-0.019	-0.374	0.000
103	A	108	LEU	0	-0.061	-0.023	2.404	-2.808	0.018	2.784	-1.705	-3.905	0.014
104	A	109	MET	0	-0.006	0.013	2.798	-7.146	-4.521	0.500	-0.768	-2.358	0.006
105	A	110	GLY	0	-0.010	-0.010	3.095	0.971	2.357	1.012	-0.576	-1.822	-0.004
106	A	111	ALA	0	-0.027	-0.010	3.086	-4.871	-3.175	0.981	-0.784	-1.893	0.002
107	A	112	ASP	-1	-0.805	-0.892	2.688	-5.239	-3.056	2.783	-1.168	-3.798	-0.009
108	A	113	LEU	0	0.048	0.008	3.870	-0.158	-0.117	0.052	0.162	-0.255	0.000
109	A	114	ASN	0	-0.001	-0.004	6.327	0.366	0.366	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.081	-0.042	3.728	-2.380	-1.847	0.006	-0.106	-0.433	-0.001
111	A	116	ILE	0	0.069	0.034	6.947	0.243	0.243	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.015	0.009	9.491	0.150	0.150	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.868	0.946	8.261	2.349	2.349	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.076	-0.040	9.924	0.015	0.015	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.017	0.022	12.792	0.055	0.055	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.910	0.956	15.031	0.128	0.128	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.004	0.009	13.407	0.028	0.028	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.008	-0.005	17.686	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.800	-0.930	20.040	0.324	0.324	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.823	-0.885	21.498	0.467	0.467	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.094	0.045	16.485	0.014	0.014	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.020	-0.007	16.628	0.108	0.108	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.020	-0.011	17.653	0.108	0.108	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.088	0.040	15.261	0.073	0.073	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.025	-0.015	11.304	0.146	0.146	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.029	14.093	0.185	0.185	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.013	-0.015	16.319	0.108	0.108	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.013	-0.007	13.288	0.241	0.241	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.047	-0.009	11.703	0.192	0.192	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.007	-0.016	13.025	0.051	0.051	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.800	0.901	15.369	-1.097	-1.097	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.008	-0.002	11.182	-0.060	-0.060	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.009	-0.028	9.831	-0.066	-0.066	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.858	0.932	11.892	-0.733	-0.733	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.027	0.033	9.663	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.006	0.006	6.738	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.093	-0.079	9.946	-0.218	-0.218	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.072	-0.028	12.746	-0.106	-0.106	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.019	0.021	10.756	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.941	-0.969	12.666	0.087	0.087	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.075	-0.026	6.640	-0.135	-0.135	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.021	-0.021	9.843	0.151	0.151	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.028	-0.028	5.802	-1.536	-1.536	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.853	0.902	7.462	-0.292	-0.292	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.883	-0.959	7.857	1.585	1.585	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.019	0.032	8.911	0.494	0.494	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.921	0.961	9.386	-1.875	-1.875	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.060	0.021	8.721	0.530	0.530	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.014	-0.021	5.595	-0.102	-0.102	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.106	-0.038	4.203	0.104	0.636	0.016	-0.109	-0.440	-0.001
151	A	156	LEU	0	-0.007	0.003	5.416	1.095	1.279	-0.001	-0.010	-0.174	0.000
152	A	157	ALA	0	0.017	0.007	3.101	-3.149	-1.488	0.445	-0.488	-1.618	0.004
153	A	158	VAL	0	-0.019	-0.016	4.371	-0.390	-0.187	0.009	0.055	-0.267	0.000
154	A	159	ASN	0	-0.042	-0.029	6.704	-0.256	-0.256	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.942	-0.997	8.421	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.910	-0.923	11.873	0.757	0.757	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.112	-0.053	12.270	-0.131	-0.131	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.843	-0.901	10.848	1.667	1.667	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.030	-0.024	8.652	0.455	0.455	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.837	0.894	5.880	-3.435	-3.435	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.023	-0.008	5.979	0.669	0.669	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.011	-0.013	2.319	-5.182	-0.608	4.620	-2.043	-7.151	0.018
163	A	168	ASP	-1	-0.859	-0.947	1.791	-8.328	-12.107	13.317	-4.393	-5.145	0.030
164	A	169	PHE	0	0.005	0.016	2.299	-7.916	-6.056	2.781	-0.102	-4.539	-0.013
165	A	170	GLY	0	-0.031	-0.022	2.814	-4.315	-2.868	0.322	-0.693	-1.077	-0.009
166	A	171	LEU	0	-0.015	0.000	2.145	-1.232	-0.741	2.127	-0.520	-2.098	-0.005
167	A	172	ALA	0	-0.013	-0.012	5.721	0.170	0.170	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.901	0.934	8.662	-0.062	-0.062	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.079	0.060	8.576	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.038	-0.019	12.343	-0.115	-0.115	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.871	-0.949	15.682	0.173	0.173	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.947	-0.956	19.035	0.062	0.062	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.872	-0.935	13.384	0.543	0.543	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.061	0.005	14.362	0.044	0.044	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.033	-0.030	18.080	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.024	0.016	21.251	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.018	-0.011	19.560	0.045	0.045	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.002	0.011	16.625	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.059	0.010	12.880	0.062	0.062	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.089	-0.080	12.873	0.116	0.116	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.836	0.895	14.814	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	-0.004	15.581	0.010	0.010	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.031	-0.043	13.638	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.907	0.969	11.988	-0.613	-0.613	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.039	0.023	16.754	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.013	0.005	18.807	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.762	-0.869	19.727	0.314	0.314	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.024	-0.010	14.230	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.050	0.013	18.649	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.002	-0.014	20.015	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.054	-0.017	19.763	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.010	-0.001	22.154	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.009	-0.025	22.126	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.007	0.016	19.408	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.005	0.010	13.613	0.005	0.005	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.107	0.081	16.851	0.009	0.009	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.096	0.016	13.585	0.011	0.011	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.015	-0.027	14.651	0.079	0.079	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.030	-0.022	13.445	0.006	0.006	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.705	-0.834	10.931	1.000	1.000	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.005	0.003	13.587	0.087	0.087	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.016	-0.001	16.804	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.002	-0.016	13.809	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.006	0.003	14.454	0.007	0.007	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.046	0.022	16.459	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.080	-0.041	17.363	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.006	0.013	11.974	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.020	15.404	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.011	0.000	17.856	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.845	-0.884	14.190	0.015	0.015	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.045	-0.026	12.962	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.031	0.004	16.904	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.060	-0.034	20.473	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.021	-0.002	17.762	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.861	0.918	18.540	0.057	0.057	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.031	0.025	16.431	0.022	0.022	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.028	0.021	18.590	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.011	-0.017	20.550	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.015	19.867	0.025	0.025	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.001	-0.003	21.080	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.048	-0.047	22.246	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.842	-0.915	24.501	0.050	0.050	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.058	0.016	20.593	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.020	-0.005	24.737	0.012	0.012	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.849	-0.929	26.680	0.047	0.047	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.046	0.010	20.299	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.004	0.005	25.678	0.012	0.012	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.933	0.969	27.027	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.015	-0.006	24.455	0.000	0.000	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.012	0.018	22.776	0.005	0.005	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.028	-0.026	27.061	0.002	0.002	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.926	0.979	30.111	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.015	0.015	26.198	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.008	-0.019	26.300	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.018	29.715	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.002	-0.001	30.900	0.007	0.007	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	-0.007	29.800	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.045	0.036	32.037	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.008	-0.019	33.827	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.975	-1.000	32.441	0.116	0.116	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.051	0.031	26.551	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.037	0.010	29.978	0.000	0.000	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.907	0.959	31.981	-0.101	-0.101	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.797	0.888	27.520	-0.177	-0.177	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.055	-0.002	27.270	0.004	0.004	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.015	-0.009	26.408	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.024	0.019	27.581	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.862	-0.949	29.412	0.064	0.064	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.006	-0.005	31.330	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.009	0.008	28.372	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.925	0.967	30.379	-0.084	-0.084	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.019	-0.010	32.882	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.027	0.022	30.509	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.012	0.025	29.503	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.053	-0.034	33.393	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.096	-0.055	35.959	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.048	-0.012	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.005	-0.009	36.811	0.000	0.000	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.018	-0.009	37.173	0.010	0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.030	-0.017	33.587	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.011	35.702	0.007	0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.929	0.978	30.859	-0.177	-0.177	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.033	-0.009	31.956	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	269	ASN	0	-0.003	-0.019	33.289	0.021	0.021	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.077	0.021	26.459	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.049	0.032	29.922	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.039	-0.030	32.283	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.065	-0.015	27.294	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.015	-0.012	23.678	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.002	0.001	27.898	0.010	0.010	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.021	-0.010	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.005	0.018	26.037	0.004	0.004	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.037	0.010	26.474	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.034	0.004	27.977	0.014	0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.005	0.002	28.217	0.004	0.004	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.042	0.020	23.933	0.023	0.023	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.018	-0.015	25.343	0.016	0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.803	-0.878	27.677	0.267	0.267	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.000	0.002	22.330	0.005	0.005	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.028	-0.007	21.434	0.020	0.020	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.969	-0.989	24.829	0.204	0.204	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.856	0.934	25.689	-0.283	-0.283	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.008	19.487	0.013	0.013	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.037	-0.011	21.730	0.003	0.003	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.002	0.012	23.848	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.007	-0.004	24.137	0.019	0.019	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.846	-0.922	24.741	0.201	0.201	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.069	0.022	20.705	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.884	-0.936	22.220	0.226	0.226	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.857	0.924	24.465	-0.176	-0.176	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.694	0.832	19.220	-0.363	-0.363	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.020	21.249	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.022	-0.010	19.295	0.046	0.046	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.073	0.023	15.749	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.023	0.007	17.845	0.008	0.008	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.004	-0.004	20.268	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.012	20.075	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.006	17.930	-0.015	-0.015	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.034	0.038	21.906	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.117	-0.062	24.897	-0.027	-0.027	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.029	-0.005	26.748	0.017	0.017	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.054	-0.034	21.227	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.004	-0.004	20.015	0.020	0.020	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.009	0.003	24.581	0.020	0.020	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.098	-0.050	24.461	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.042	-0.051	20.985	0.032	0.032	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.121	-0.058	23.153	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.816	-0.911	23.419	0.416	0.416	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.085	-0.031	23.107	0.036	0.036	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.964	-0.976	23.841	0.341	0.341	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.919	-0.950	20.640	0.717	0.717	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.781	-0.879	18.443	0.721	0.721	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.000	0.017	15.732	-0.056	-0.056	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.030	-0.031	15.807	0.073	0.073	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.022	-0.015	12.571	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.893	-0.931	14.592	0.143	0.143	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.017	-0.002	14.255	0.006	0.006	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.004	0.001	7.345	-0.084	-0.084	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.864	-0.901	12.452	-0.171	-0.171	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.060	0.015	10.579	-0.101	-0.101	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.033	-0.041	12.734	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.052	-0.030	8.448	0.045	0.045	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.710	-0.833	9.287	-0.608	-0.608	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.026	0.004	13.615	0.030	0.030	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.913	0.969	16.480	0.262	0.262	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.926	-0.960	17.281	-0.156	-0.156	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.025	-0.014	16.957	0.010	0.010	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.003	-0.008	19.602	0.002	0.002	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.011	-0.019	18.186	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.883	-0.946	18.450	-0.212	-0.212	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.869	-0.926	19.893	-0.182	-0.182	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.026	-0.014	13.634	-0.059	-0.059	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.897	0.962	15.072	0.150	0.150	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.037	0.012	16.582	-0.025	-0.025	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.011	14.807	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.039	-0.033	11.001	-0.095	-0.095	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.016	0.001	13.358	-0.051	-0.051	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.927	16.123	-0.287	-0.287	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.921	-0.961	11.263	-0.542	-0.542	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.042	-0.019	11.272	-0.030	-0.030	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.044	-0.023	13.412	0.045	0.045	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.049	-0.020	15.462	0.045	0.045	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.045	-0.014	10.982	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.019	-0.008	14.512	0.036	0.036	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.085	-0.047	13.727	0.006	0.006	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.941	12.387	0.315	0.315	0.000	0.000	0.000	0.000

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