FMO DATABASE

FMODB ID: P8NYP

Calculation Name: 3GFE-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

ligand 3-letter code: P37

PDB ID: 3GFE

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. 1.20170327

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	-5764763.81563
FMO2-HF: Nuclear repulsion	5624266.087258
FMO2-HF: Total energy	-140497.728372
FMO2-MP2: Total energy	-140907.937966

3D Structure

Snapshot

Ligand structure

P37

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.
-117.810	-72.018	73.472	-34.209	-85.060	-0.003

Interactive mode: IFIE and PIEDA for fragment #347(A:361:P37)

Summations of interaction energy for fragment #347(A:361:P37)

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.
-117.81	-72.018	73.472	-34.209	-85.06	0.003

Interaction energy analysis for fragmet #347(A:361:P37)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.001

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	0.851	0.906	15.523	0.812	0.812	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.075	0.055	18.661	0.017	0.017	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.032	0.017	13.192	-0.073	-0.073	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.043	-0.022	14.721	0.120	0.120	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.969	0.976	16.031	0.178	0.178	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.071	0.030	15.181	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.961	-0.967	15.518	0.177	0.177	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.014	0.003	11.674	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.007	-0.020	11.902	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.961	0.976	15.833	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.044	0.012	13.203	0.003	0.003	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.033	0.000	15.170	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.016	-0.004	6.395	-0.209	-0.209	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.948	-0.987	12.831	-0.439	-0.439	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.016	0.010	9.894	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.033	-0.012	11.505	0.133	0.133	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.871	-0.951	14.084	-0.628	-0.628	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.792	0.886	12.732	1.545	1.545	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.044	-0.029	9.434	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.023	0.005	12.660	0.195	0.195	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.019	12.659	-0.074	-0.074	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.007	0.002	10.067	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.015	-0.007	8.521	0.293	0.293	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.012	0.000	7.507	-0.235	-0.235	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.018	0.000	3.012	-1.683	-0.494	0.138	-0.227	-1.100	0.000
26	A	31	GLY	0	0.013	0.013	4.644	0.008	0.171	-0.001	-0.005	-0.158	0.000
27	A	32	SER	0	-0.027	-0.024	5.654	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.054	0.034	7.940	0.517	0.517	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.002	-0.004	9.636	-0.357	-0.357	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.007	-0.005	4.622	-1.762	-1.486	-0.001	-0.005	-0.271	0.000
31	A	36	GLY	0	0.031	0.027	6.376	0.544	0.544	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.049	-0.017	6.399	1.976	1.976	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.015	0.004	2.586	-6.442	-2.671	1.501	-1.504	-3.768	0.019
34	A	39	CYS	0	-0.023	-0.005	5.276	-0.916	-0.677	-0.001	-0.008	-0.231	0.000
35	A	40	ALA	0	0.024	0.023	4.391	-0.786	-0.681	-0.001	-0.010	-0.095	0.000
36	A	41	ALA	0	-0.004	-0.011	5.915	0.496	0.496	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.030	-0.007	8.927	-0.213	-0.213	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.691	-0.806	10.358	-1.473	-1.473	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.027	-0.035	12.261	0.109	0.109	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.884	0.942	14.938	0.945	0.945	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.008	-0.021	12.371	0.058	0.058	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.009	0.010	15.046	0.066	0.066	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.017	0.023	9.516	0.032	0.032	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.907	0.963	7.598	1.571	1.571	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.025	-0.003	5.833	0.007	0.007	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.007	0.003	2.550	-0.894	1.099	2.089	-1.096	-2.986	0.008
47	A	52	VAL	0	-0.002	-0.006	2.812	-4.513	-2.956	0.673	-0.748	-1.483	-0.008
48	A	53	LYS	1	0.869	0.910	2.402	-4.988	-1.300	5.111	-2.182	-6.617	0.017
49	A	54	LYS	1	0.856	0.927	3.614	-1.644	-1.597	0.017	0.130	-0.193	0.000
50	A	55	LEU	0	0.004	-0.006	5.823	1.002	1.002	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.010	-0.016	8.491	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.940	0.961	12.257	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.025	0.041	10.829	0.156	0.156	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.013	-0.016	12.880	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.020	-0.001	15.731	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.007	-0.003	16.738	0.029	0.029	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.109	0.041	16.598	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.011	-0.003	13.102	-0.073	-0.073	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.010	-0.015	12.296	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.046	0.042	11.578	-0.186	-0.186	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.848	0.917	11.231	0.084	0.084	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.907	0.946	8.242	-0.627	-0.627	0.000	0.000	0.000	0.000
63	A	68	THR	0	0.030	0.021	6.842	-0.435	-0.435	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.015	0.019	7.468	-0.564	-0.564	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.780	0.863	5.136	0.491	0.491	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.782	-0.861	2.113	-20.768	-18.685	8.109	-3.784	-6.407	-0.046
67	A	72	LEU	0	-0.005	0.001	3.148	-2.412	-1.352	0.099	-0.495	-0.665	-0.005
68	A	73	ARG	1	0.882	0.926	5.772	1.209	1.209	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.017	-0.013	2.449	-0.810	0.217	0.585	-0.303	-1.309	0.000
70	A	75	LEU	0	-0.016	-0.013	1.987	-1.972	-0.734	6.000	-1.645	-5.594	0.004
71	A	76	LYS	1	0.777	0.871	4.409	1.936	2.025	0.000	-0.022	-0.067	0.000
72	A	77	HIS	0	-0.048	-0.018	7.414	0.166	0.166	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.062	-0.008	5.178	0.317	0.317	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.919	0.950	8.019	0.885	0.885	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.083	0.044	10.326	0.150	0.150	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.855	-0.919	10.630	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.005	0.000	10.712	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.046	-0.020	5.722	0.654	0.654	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.076	-0.017	2.501	-5.276	-2.028	2.039	-1.299	-3.988	0.014
80	A	85	GLY	0	0.085	0.034	4.814	-0.196	0.081	-0.001	-0.011	-0.264	0.000
81	A	86	LEU	0	-0.085	-0.043	5.365	-1.281	-1.281	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.011	-0.008	6.725	0.566	0.566	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.832	-0.917	7.414	-1.407	-1.407	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.021	0.006	6.923	-0.777	-0.777	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.010	-0.005	8.134	0.438	0.438	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.009	-0.015	10.370	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.003	0.004	13.075	0.007	0.007	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.057	-0.006	15.875	0.070	0.070	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.936	0.949	18.102	0.386	0.386	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.002	0.005	20.972	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.073	0.027	19.295	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.936	-0.977	20.556	-0.329	-0.329	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.905	-0.938	20.251	-0.361	-0.361	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.086	-0.036	12.814	0.003	0.003	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.053	-0.049	15.885	0.056	0.056	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.844	-0.924	12.092	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.010	-0.004	7.152	-0.087	-0.087	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.014	0.020	6.551	0.356	0.356	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.023	0.008	2.306	-1.618	-0.233	1.008	-0.463	-1.930	-0.002
100	A	105	VAL	0	0.016	0.014	2.664	-3.268	-1.493	0.668	-0.973	-1.470	-0.014
101	A	106	THR	0	0.051	0.035	2.028	-14.159	-10.982	8.425	-3.625	-7.976	-0.035
102	A	107	HIS	0	0.090	0.025	3.945	-0.145	0.487	-0.001	-0.049	-0.583	0.000
103	A	108	LEU	0	-0.081	-0.034	2.377	-9.712	-6.133	3.056	-2.263	-4.371	-0.009
104	A	109	MET	0	-0.016	0.005	2.211	-8.720	-6.322	5.790	-2.550	-5.638	0.029
105	A	110	GLY	0	-0.006	0.002	3.328	-5.351	-3.105	1.027	-0.827	-2.446	-0.005
106	A	111	ALA	0	-0.053	-0.028	2.575	-2.274	0.101	1.297	-1.406	-2.266	0.006
107	A	112	ASP	-1	-0.850	-0.905	3.060	-1.009	0.044	0.263	0.030	-1.346	-0.005
108	A	113	LEU	0	0.070	0.009	4.076	0.090	0.226	0.001	-0.028	-0.109	0.000
109	A	114	ASN	0	-0.001	0.003	7.561	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.048	-0.029	3.835	-0.056	0.181	0.000	-0.041	-0.196	0.000
111	A	116	ILE	0	0.024	0.019	6.961	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.036	-0.023	9.432	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.938	0.977	9.794	-0.516	-0.516	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.125	-0.057	9.678	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.020	-0.001	12.198	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.996	0.997	14.983	-0.179	-0.179	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.004	0.012	13.499	-0.026	-0.026	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.021	-0.018	17.623	0.010	0.010	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.771	-0.904	19.695	0.276	0.276	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.815	-0.885	21.362	0.156	0.156	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.090	0.051	15.604	0.031	0.031	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.036	-0.016	16.511	0.055	0.055	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.007	-0.001	17.988	0.044	0.044	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.076	0.042	15.223	0.055	0.055	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.024	-0.014	11.375	0.060	0.060	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.028	-0.028	14.467	0.144	0.144	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.022	-0.024	16.841	0.073	0.073	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.034	0.008	13.391	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.037	-0.006	12.184	0.109	0.109	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.000	-0.014	13.085	0.056	0.056	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.849	0.926	15.463	-0.143	-0.143	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.009	0.000	11.360	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.027	-0.032	9.866	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.866	0.941	11.951	-0.215	-0.215	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.042	0.040	9.510	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.005	0.005	6.861	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.087	-0.068	9.962	-0.181	-0.181	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.062	-0.016	12.738	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.009	0.002	10.847	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.930	-0.964	12.720	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.072	-0.021	6.464	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.016	-0.026	9.743	0.150	0.150	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.029	-0.023	6.154	-1.329	-1.329	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.781	0.861	7.581	-0.659	-0.659	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.943	-0.982	8.504	2.631	2.631	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.086	0.069	9.033	0.505	0.505	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.909	0.952	10.378	-3.601	-3.601	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.059	0.027	10.090	0.460	0.460	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.013	6.990	-0.435	-0.435	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.044	-0.015	5.923	-0.206	-0.206	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.008	0.018	6.892	0.741	0.741	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.015	0.003	2.908	-1.944	-0.849	0.378	-0.473	-1.000	0.003
153	A	158	VAL	0	0.029	-0.007	4.531	-0.083	0.127	-0.001	-0.016	-0.193	0.000
154	A	159	ASN	0	0.035	0.009	5.703	-0.444	-0.444	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.958	-0.993	8.350	-0.384	-0.384	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.900	-0.938	10.991	-0.209	-0.209	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.069	-0.034	11.323	0.067	0.067	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.898	-0.922	11.492	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.042	-0.028	8.720	0.086	0.086	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.852	0.918	5.597	0.087	0.087	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.008	-0.003	6.071	0.731	0.731	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.004	-0.014	2.341	-4.883	-0.149	2.319	-1.756	-5.298	0.014
163	A	168	ASP	-1	-0.879	-0.960	1.821	0.836	-0.948	12.479	-5.049	-5.646	0.032
164	A	169	PHE	0	-0.006	0.003	2.536	-7.962	-6.453	2.631	0.415	-4.555	-0.012
165	A	170	GLY	0	0.057	0.020	2.803	-4.352	-2.846	0.393	-0.716	-1.183	-0.009
166	A	171	LEU	0	-0.088	-0.054	2.115	0.398	-2.172	7.384	-1.203	-3.611	0.007
167	A	172	ALA	0	0.061	0.054	5.273	0.259	0.308	-0.001	-0.002	-0.047	0.000
168	A	173	ARG	1	0.777	0.873	7.675	-0.937	-0.937	0.000	0.000	0.000	0.000
169	A	174	HIS	0	0.008	0.023	10.287	0.232	0.232	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.012	0.003	13.427	-0.221	-0.221	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.871	-0.947	16.979	0.738	0.738	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.957	-0.969	20.089	0.923	0.923	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.858	-0.930	14.477	1.860	1.860	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.040	0.000	14.193	0.076	0.076	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.039	-0.024	18.801	-0.120	-0.120	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.027	0.022	22.176	0.038	0.038	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.010	-0.007	21.611	0.033	0.033	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.004	0.011	17.935	0.034	0.034	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.073	0.019	14.804	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.099	-0.068	13.810	0.087	0.087	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.847	0.897	15.237	-0.838	-0.838	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.051	0.000	17.491	-0.049	-0.049	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.040	-0.058	15.060	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.913	0.976	12.382	-1.294	-1.294	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.041	0.020	17.132	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.009	0.003	19.191	0.005	0.005	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.772	-0.884	19.887	0.525	0.525	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.001	-0.014	14.936	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.060	0.016	19.159	0.039	0.039	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.010	-0.022	20.430	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.052	-0.017	20.179	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.003	-0.003	22.573	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.008	-0.020	22.397	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.001	0.010	20.459	0.048	0.048	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.028	0.021	13.393	0.009	0.009	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.078	0.042	16.261	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.101	0.035	13.844	0.046	0.046	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.013	-0.023	14.809	0.106	0.106	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.023	-0.011	13.472	0.033	0.033	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.693	-0.825	10.872	1.133	1.133	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.021	-0.002	13.655	0.093	0.093	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.003	0.003	16.845	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.003	-0.009	13.982	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.012	0.010	14.556	0.054	0.054	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.023	16.689	-0.048	-0.048	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.090	-0.040	18.415	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.009	0.010	13.181	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.013	0.023	16.337	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.007	-0.004	18.494	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.822	-0.864	15.213	0.913	0.913	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.052	-0.030	13.052	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.030	-0.002	16.953	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.067	-0.040	20.446	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.033	-0.009	17.997	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.864	0.922	18.874	-0.433	-0.433	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.032	0.027	17.609	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.028	0.022	19.641	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.006	-0.018	21.723	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.010	0.009	21.239	0.055	0.055	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.015	0.001	22.651	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.016	-0.034	24.168	0.062	0.062	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.873	-0.939	25.348	0.531	0.531	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.059	0.020	20.999	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.018	-0.004	25.131	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.866	-0.931	28.531	0.479	0.479	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.046	0.011	20.588	0.005	0.005	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.001	0.007	26.336	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.943	0.971	27.523	-0.387	-0.387	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.008	0.004	25.892	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.002	0.009	23.274	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.027	-0.032	27.543	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.932	0.977	30.605	-0.325	-0.325	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.008	0.009	27.224	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.009	-0.016	26.746	-0.023	-0.023	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.002	0.017	30.197	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.006	-0.003	31.441	0.016	0.016	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.011	-0.004	30.303	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.037	0.032	32.557	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.014	-0.017	34.342	0.005	0.005	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.947	-0.986	32.895	0.159	0.159	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.024	0.016	27.199	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.028	0.006	30.376	0.008	0.008	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.909	0.958	32.303	-0.154	-0.154	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.773	0.871	27.885	-0.228	-0.228	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.058	-0.003	27.745	0.010	0.010	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.017	-0.009	26.802	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.023	0.020	27.204	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.820	-0.911	29.219	0.200	0.200	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.010	-0.004	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.017	0.015	28.357	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.860	0.922	30.348	-0.202	-0.202	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.038	-0.022	32.418	0.002	0.002	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.061	0.031	31.141	0.005	0.005	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.014	0.022	29.706	0.000	0.000	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.045	-0.031	33.501	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.094	-0.045	36.326	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.047	-0.017	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.012	37.295	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.003	-0.005	37.667	0.012	0.012	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.030	-0.018	34.040	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.006	0.010	36.263	0.004	0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.836	0.903	31.303	-0.264	-0.264	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.027	-0.001	32.995	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.003	-0.005	34.181	0.010	0.010	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.098	0.026	27.346	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.039	0.028	30.545	0.011	0.011	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.054	-0.029	32.815	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.051	-0.010	27.901	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.016	-0.015	24.099	0.010	0.010	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.009	0.003	28.203	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.026	-0.012	28.930	0.005	0.005	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.004	0.015	26.093	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.024	0.005	26.511	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.037	0.004	28.172	0.021	0.021	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.008	-0.002	28.496	0.008	0.008	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.053	0.026	24.230	0.015	0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.035	-0.020	25.981	0.032	0.032	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.787	-0.874	28.244	0.245	0.245	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.007	0.002	22.387	0.007	0.007	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.052	0.000	22.297	0.027	0.027	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.904	-0.934	25.443	0.282	0.282	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.841	0.920	25.735	-0.235	-0.235	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.007	0.010	19.534	0.017	0.017	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.046	-0.014	21.898	0.031	0.031	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.003	0.013	24.052	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.006	-0.002	24.394	0.026	0.026	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.846	-0.928	25.057	0.270	0.270	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.040	0.017	21.030	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.815	-0.898	22.500	0.234	0.234	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.853	0.919	24.721	-0.228	-0.228	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.696	0.837	19.362	-0.505	-0.505	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.003	0.021	21.395	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.013	-0.011	19.445	0.036	0.036	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.083	0.024	15.825	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.002	17.945	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.007	-0.006	20.208	0.006	0.006	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.012	-0.006	20.285	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.005	0.000	18.076	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.038	0.035	21.994	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.121	-0.060	24.936	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.032	-0.001	26.778	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.081	-0.061	21.670	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.001	-0.002	20.526	0.021	0.021	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.011	0.000	24.791	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.106	-0.053	24.235	-0.036	-0.036	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.050	-0.058	21.013	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.114	-0.059	23.441	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.811	-0.907	23.661	-0.040	-0.040	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.079	-0.027	23.342	0.003	0.003	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.977	-0.980	24.141	-0.054	-0.054	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.902	-0.945	20.854	-0.111	-0.111	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.803	-0.882	18.639	0.195	0.195	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.014	15.853	0.013	0.013	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.028	16.001	0.069	0.069	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.018	12.585	-0.056	-0.056	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.896	-0.936	14.521	-0.410	-0.410	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.013	-0.017	14.477	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.021	0.010	7.839	-0.187	-0.187	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.870	-0.910	13.009	-0.391	-0.391	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.050	0.009	10.821	-0.072	-0.072	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.058	-0.046	12.988	0.040	0.040	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.043	-0.023	8.413	0.059	0.059	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.719	-0.842	9.259	-0.523	-0.523	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.004	0.022	13.559	0.061	0.061	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.911	0.973	16.476	0.440	0.440	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.920	-0.958	17.212	-0.090	-0.090	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.031	-0.020	16.948	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.001	-0.013	19.478	0.033	0.033	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.022	-0.020	18.213	-0.048	-0.048	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.877	-0.946	18.302	-0.306	-0.306	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.864	-0.919	19.755	-0.293	-0.293	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.025	-0.016	13.501	-0.107	-0.107	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.893	0.970	14.728	0.236	0.236	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.040	0.012	16.225	-0.079	-0.079	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.011	0.009	14.532	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.033	-0.035	10.652	-0.152	-0.152	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.008	-0.009	12.979	-0.142	-0.142	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.860	-0.931	15.753	-0.707	-0.707	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.925	-0.949	11.153	-1.255	-1.255	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.040	-0.020	10.773	-0.149	-0.149	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.039	-0.018	12.950	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.030	-0.008	15.369	0.007	0.007	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.044	-0.011	11.054	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.009	-0.002	14.380	0.080	0.080	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.074	-0.049	13.462	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.921	-0.937	11.575	-0.982	-0.982	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:P37)