FMO DATABASE

FMODB ID: P3JLX

Calculation Name: 2GFS-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: [5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl](3-{[(2r)-2,3-dihydroxypropyl]oxy}phenyl)methanone

ligand 3-letter code: PQB

PDB ID: 2GFS

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-05-08

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20170327

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5744896.704451
FMO2-HF: Nuclear repulsion	5604648.043563
FMO2-HF: Total energy	-140248.660888
FMO2-MP2: Total energy	-140658.180125

3D Structure

Snapshot

Ligand structure

PQB

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.
-92.220	-60.132	56.036	-27.867	-60.265	-0.002

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

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

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.
-92.22	-60.132	56.036	-27.867	-60.265	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	0.846	0.904	15.989	-0.188	-0.188	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.088	0.059	19.158	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.025	0.017	13.690	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.038	-0.029	15.161	0.002	0.002	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.958	0.969	16.622	-0.315	-0.315	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.042	0.017	13.756	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.979	-0.974	16.232	0.492	0.492	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.023	0.000	11.709	0.033	0.033	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.024	-0.005	10.281	-0.063	-0.063	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.935	0.955	14.339	-0.507	-0.507	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.006	0.009	13.424	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.037	0.019	16.042	0.025	0.025	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.021	-0.008	7.338	0.023	0.023	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.913	-0.964	13.529	0.327	0.327	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.002	-0.002	10.565	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.035	-0.011	11.958	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.865	-0.952	14.520	0.279	0.279	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.783	0.885	13.117	0.031	0.031	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.047	-0.027	9.948	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.017	0.014	13.106	0.054	0.054	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.017	-0.020	11.218	0.036	0.036	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.012	0.018	9.727	0.217	0.217	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.008	-0.008	6.684	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.002	0.002	6.494	0.092	0.092	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.017	0.007	2.392	-0.843	0.182	0.661	-0.250	-1.435	0.000
26	A	31	GLY	0	0.051	0.017	4.570	-0.522	-0.375	-0.001	-0.022	-0.125	0.000
27	A	32	SER	0	-0.054	-0.019	5.534	-0.529	-0.529	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.002	-0.002	8.765	-0.258	-0.258	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.031	-0.012	6.635	0.193	0.193	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.056	0.035	2.596	-9.454	-3.884	4.591	-2.368	-7.794	-0.004
31	A	36	GLY	0	-0.023	0.006	4.886	1.619	1.840	-0.001	-0.012	-0.209	0.000
32	A	37	SER	0	-0.042	-0.031	7.497	-0.255	-0.255	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.046	0.014	3.294	-1.929	-0.402	0.066	-0.394	-1.200	0.001
34	A	39	CYS	0	-0.063	-0.008	5.801	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.019	0.013	3.714	-0.631	-0.447	0.002	-0.038	-0.148	0.000
36	A	41	ALA	0	0.007	-0.002	5.873	0.012	0.012	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.002	0.008	8.818	0.046	0.046	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.703	-0.817	11.028	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.025	-0.042	13.036	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.863	0.930	15.385	-0.148	-0.148	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.012	-0.016	12.655	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.016	0.006	14.887	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.021	0.023	9.532	0.066	0.066	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.940	0.971	3.228	-7.268	-6.239	0.101	-0.499	-0.632	0.004
45	A	50	VAL	0	0.017	0.002	5.860	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.002	-0.001	2.494	-0.765	0.433	2.348	-1.154	-2.393	0.006
47	A	52	VAL	0	-0.011	-0.005	3.790	-2.529	-1.765	0.012	-0.210	-0.566	-0.001
48	A	53	LYS	1	0.870	0.901	2.584	-7.692	-4.574	2.560	-1.677	-4.000	0.017
49	A	54	LYS	1	0.853	0.940	4.079	-0.736	-0.623	0.001	-0.020	-0.095	0.000
50	A	55	LEU	0	-0.009	-0.012	5.546	0.111	0.111	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.020	-0.015	8.722	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.962	0.961	12.090	-0.514	-0.514	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.041	0.043	10.826	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.038	0.006	12.899	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.019	0.000	16.317	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.017	-0.001	17.982	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.106	0.045	18.255	0.030	0.030	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.001	0.011	16.628	0.011	0.011	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.007	-0.023	14.213	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.039	0.036	13.444	0.076	0.076	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.831	0.923	14.088	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.904	0.957	10.198	-0.374	-0.374	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.006	-0.009	9.260	0.096	0.096	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.035	0.025	9.320	0.070	0.070	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.795	0.884	10.567	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.837	-0.899	3.615	1.319	1.891	0.014	-0.181	-0.405	-0.001
67	A	72	LEU	0	-0.003	0.007	6.711	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.892	0.944	7.707	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.013	-0.006	7.836	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.010	2.680	-1.502	-0.211	1.041	-0.714	-1.619	0.005
71	A	76	LYS	1	0.783	0.865	6.853	-0.265	-0.265	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.040	-0.015	9.583	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.096	-0.022	8.479	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.952	0.965	10.439	0.204	0.204	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.089	0.044	12.163	0.012	0.012	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.823	-0.899	11.607	-0.653	-0.653	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.007	0.002	11.373	0.014	0.014	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.025	-0.012	8.718	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.066	-0.015	2.679	-1.330	0.342	0.261	-0.477	-1.456	0.003
80	A	85	GLY	0	0.078	0.037	6.524	0.313	0.313	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.098	-0.048	4.281	-0.758	-0.529	-0.001	-0.012	-0.216	0.000
82	A	87	LEU	0	-0.011	-0.013	6.875	0.098	0.098	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.835	-0.914	7.408	0.207	0.207	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.029	0.003	6.961	0.104	0.104	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.003	-0.001	8.562	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.001	-0.020	10.567	0.099	0.099	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.004	0.002	13.353	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.040	0.007	16.230	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.943	0.961	18.505	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	95	SER	0	-0.013	-0.002	20.899	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.093	0.045	19.257	0.027	0.027	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.893	-0.945	20.638	0.187	0.187	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.931	-0.956	20.782	0.261	0.261	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.087	-0.032	12.690	0.034	0.034	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.011	-0.027	16.365	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.920	-0.949	12.588	0.630	0.630	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.011	-0.005	7.317	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.012	0.000	6.904	0.244	0.244	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.021	0.014	2.582	-2.228	-0.449	1.460	-1.186	-2.053	0.011
100	A	105	VAL	0	0.016	0.014	3.063	-3.584	-2.021	0.112	-0.804	-0.871	-0.009
101	A	106	THR	0	0.019	0.025	1.879	-9.060	-11.741	13.379	-3.644	-7.055	-0.025
102	A	107	HIS	0	0.127	0.041	4.239	0.360	0.795	0.000	-0.079	-0.356	0.000
103	A	108	LEU	0	-0.088	-0.026	2.374	-10.037	-4.432	2.679	-2.775	-5.510	-0.005
104	A	109	MET	0	0.001	-0.005	1.747	-8.107	-14.419	19.928	-6.160	-7.456	0.038
105	A	110	GLY	0	0.012	0.004	2.671	-12.298	-8.532	2.393	-1.973	-4.186	-0.022
106	A	111	ALA	0	-0.026	-0.019	2.250	-5.368	-2.514	2.554	-2.241	-3.167	-0.010
107	A	112	ASP	-1	-0.845	-0.902	2.364	-4.801	-4.151	0.700	0.598	-1.948	-0.004
108	A	113	LEU	0	0.087	0.025	3.812	0.614	0.812	0.012	-0.050	-0.161	0.000
109	A	114	ASN	0	-0.024	-0.008	6.786	0.683	0.683	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.131	-0.100	3.355	0.876	1.109	0.004	-0.040	-0.196	0.000
111	A	116	ILE	0	0.036	0.033	6.704	0.364	0.364	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.012	0.009	9.028	0.317	0.317	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.956	0.983	10.457	1.512	1.512	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.127	-0.060	13.140	0.121	0.121	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.021	-0.004	14.349	0.039	0.039	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.951	0.988	17.123	0.357	0.357	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.008	-0.004	14.391	0.015	0.015	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.029	-0.019	18.887	0.047	0.047	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.741	-0.870	20.681	-0.443	-0.443	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.866	-0.921	22.047	-0.377	-0.377	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.016	0.001	17.124	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.027	-0.015	17.362	-0.071	-0.071	0.000	0.000	0.000	0.000
123	A	128	GLN	0	0.011	0.013	18.346	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.056	0.035	16.053	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.004	-0.003	11.997	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.011	-0.026	14.925	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.033	-0.029	17.040	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.020	0.004	14.088	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.031	-0.001	12.480	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.016	14.649	0.009	0.009	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.811	0.906	16.744	0.546	0.546	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.013	0.000	14.049	0.025	0.025	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.051	-0.037	14.198	0.017	0.017	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.874	0.933	16.182	0.428	0.428	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.046	0.041	12.942	0.034	0.034	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.002	0.008	11.186	0.037	0.037	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.081	-0.068	14.814	0.084	0.084	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.061	-0.016	18.072	0.056	0.056	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.009	0.007	15.825	0.040	0.040	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.935	-0.975	17.748	-0.248	-0.248	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.080	-0.029	11.940	0.022	0.022	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.026	-0.026	15.163	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.018	-0.004	8.405	0.264	0.264	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.875	0.921	12.498	0.424	0.424	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.896	-0.963	11.251	-0.773	-0.773	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.052	0.069	11.263	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.912	0.952	9.721	1.279	1.279	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.057	0.028	9.214	-0.258	-0.258	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.006	-0.010	5.792	-0.151	-0.151	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.090	-0.064	4.700	-1.358	-1.197	-0.001	-0.014	-0.146	0.000
151	A	156	LEU	0	0.033	0.025	6.172	0.351	0.351	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.009	0.008	3.200	-1.279	-0.564	0.111	-0.222	-0.604	0.001
153	A	158	VAL	0	-0.006	0.002	5.136	0.357	0.493	-0.001	-0.008	-0.127	0.000
154	A	159	ASN	0	-0.052	-0.065	6.594	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.919	-0.981	7.853	-0.487	-0.487	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.909	-0.933	10.675	-0.297	-0.297	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.105	-0.066	12.212	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.811	-0.851	11.566	-0.482	-0.482	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.034	-0.018	9.526	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.831	0.900	6.290	1.112	1.112	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.004	-0.001	7.289	-0.333	-0.333	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.013	-0.001	2.510	-2.974	-0.513	0.991	-0.657	-2.795	0.002
163	A	168	ASP	-1	-0.921	-0.959	3.185	-1.615	0.148	0.061	-0.580	-1.244	-0.005
164	A	169	PHE	0	0.082	0.027	5.088	0.353	0.455	-0.001	-0.004	-0.097	0.000
165	A	170	GLY	0	0.043	0.046	8.029	0.230	0.230	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.032	-0.044	5.590	0.152	0.152	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.067	-0.025	9.922	0.138	0.138	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.828	0.887	11.386	0.132	0.132	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.018	0.009	12.196	0.132	0.132	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.048	-0.027	15.975	0.001	0.001	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.872	-0.947	19.185	-0.163	-0.163	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.970	-0.974	21.379	-0.137	-0.137	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.804	-0.887	15.747	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.050	0.000	17.967	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.033	-0.024	20.040	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.011	0.012	21.686	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.005	-0.006	20.186	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.005	0.006	17.057	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.071	0.017	13.291	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.095	-0.083	13.518	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.852	0.907	15.020	0.384	0.384	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.047	-0.003	16.190	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.040	-0.053	13.918	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.926	0.983	16.453	0.461	0.461	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.045	0.023	19.466	0.028	0.028	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.023	0.011	22.645	0.016	0.016	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.755	-0.879	24.294	-0.324	-0.324	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.018	-0.003	18.719	0.025	0.025	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.091	-0.025	22.675	0.011	0.011	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.004	-0.015	23.538	0.024	0.024	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.051	-0.011	24.348	0.018	0.018	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.005	-0.006	26.635	0.014	0.014	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.019	-0.027	27.372	0.014	0.014	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.013	0.018	25.466	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.027	0.028	19.074	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.099	0.046	22.788	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.076	0.026	19.091	-0.029	-0.029	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.034	-0.021	19.880	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.047	-0.024	18.204	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.679	-0.833	15.924	-0.725	-0.725	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.020	0.003	17.959	-0.057	-0.057	0.000	0.000	0.000	0.000
202	A	207	TRP	0	0.000	0.004	20.504	0.007	0.007	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.003	-0.013	15.826	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.008	0.007	16.123	-0.063	-0.063	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.023	17.458	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.083	-0.039	17.738	0.027	0.027	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.007	0.012	12.904	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.007	0.017	15.746	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.013	18.263	0.027	0.027	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.840	-0.888	14.721	-0.932	-0.932	0.000	0.000	0.000	0.000
211	A	216	LEU	0	0.002	0.004	13.149	0.006	0.006	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.018	0.017	17.026	0.047	0.047	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.080	-0.043	20.364	0.045	0.045	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.003	0.009	17.989	0.043	0.043	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.851	0.916	18.773	0.495	0.495	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.029	0.022	17.069	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.031	0.026	18.968	0.053	0.053	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.003	-0.019	20.635	0.054	0.054	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.021	0.018	20.456	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.000	-0.007	21.496	0.035	0.035	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.017	-0.040	22.706	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.854	-0.919	24.887	-0.211	-0.211	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.071	0.027	23.845	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.006	0.001	26.118	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.893	-0.942	27.088	-0.278	-0.278	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.048	0.001	20.790	0.001	0.001	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.012	0.002	25.812	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.944	0.966	28.277	0.191	0.191	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.036	-0.009	25.031	0.008	0.008	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.016	0.017	23.973	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.021	-0.024	27.608	0.007	0.007	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.932	0.969	30.915	0.242	0.242	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.024	0.030	26.436	0.009	0.009	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.023	28.021	0.008	0.008	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.001	0.017	31.106	0.011	0.011	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.017	-0.011	33.442	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.017	-0.001	33.967	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.040	0.035	36.150	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.020	-0.018	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.900	-0.934	37.419	-0.168	-0.168	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.064	0.037	31.621	0.002	0.002	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.019	0.001	35.103	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.903	0.946	36.959	0.136	0.136	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.765	0.850	32.800	0.204	0.204	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.046	0.010	32.150	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.009	-0.004	31.601	0.011	0.011	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.014	0.011	31.666	0.014	0.014	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.902	-0.974	33.648	-0.106	-0.106	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.046	0.031	35.326	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.015	0.001	32.326	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.899	0.954	34.286	0.120	0.120	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.029	-0.014	36.681	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.056	0.030	33.255	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.008	0.025	33.023	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.049	-0.029	36.922	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.085	-0.048	38.719	0.005	0.005	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.053	-0.019	34.527	0.000	0.000	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.009	39.034	0.005	0.005	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.010	-0.009	38.967	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.029	-0.016	34.065	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.001	0.017	37.473	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.870	0.927	32.448	0.250	0.250	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.021	0.002	32.251	0.008	0.008	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.012	0.011	33.685	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.104	0.031	27.023	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.038	0.025	30.113	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.053	-0.030	32.397	0.001	0.001	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.051	-0.008	27.235	0.004	0.004	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.022	-0.018	23.446	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.020	0.012	27.844	0.007	0.007	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.040	-0.020	29.064	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.023	0.000	26.389	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.029	-0.002	26.909	0.040	0.040	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.004	28.455	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.010	28.806	0.000	0.000	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.051	0.023	24.465	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.016	25.981	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.804	-0.877	28.226	-0.282	-0.282	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.004	0.001	23.039	0.001	0.001	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.029	-0.004	21.933	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.942	-0.976	25.465	-0.268	-0.268	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.834	0.917	27.940	0.294	0.294	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.002	0.013	21.020	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.062	-0.020	22.200	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.020	0.018	25.928	0.028	0.028	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.009	-0.006	28.063	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.830	-0.900	29.278	-0.224	-0.224	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.031	0.013	25.939	0.002	0.002	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.808	-0.887	27.645	-0.228	-0.228	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.765	0.851	30.167	0.203	0.203	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.690	0.841	23.814	0.363	0.363	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.000	0.019	25.029	0.010	0.010	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.046	0.001	24.183	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.069	0.023	20.169	0.002	0.002	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.003	22.169	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.000	0.001	24.626	0.005	0.005	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.018	-0.016	23.306	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.021	-0.007	20.673	0.001	0.001	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.034	24.519	0.010	0.010	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.105	-0.059	26.750	0.014	0.014	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.035	-0.001	27.890	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.088	-0.069	21.866	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.005	-0.002	20.896	-0.024	-0.024	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.014	-0.002	25.363	0.002	0.002	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.087	-0.052	25.036	0.030	0.030	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.014	-0.020	21.814	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.099	-0.045	24.370	0.018	0.018	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.800	-0.901	25.158	-0.245	-0.245	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.079	-0.031	25.589	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.973	-0.978	27.008	-0.221	-0.221	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.908	-0.949	21.882	-0.358	-0.358	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.877	21.241	-0.440	-0.440	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.014	0.022	18.751	0.016	0.016	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.033	-0.029	19.764	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.014	-0.019	16.375	0.002	0.002	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.898	-0.936	18.151	-0.217	-0.217	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.011	-0.021	18.260	-0.023	-0.023	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.006	-0.002	12.788	0.027	0.027	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.842	-0.881	17.610	-0.073	-0.073	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.035	-0.001	15.983	0.045	0.045	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.038	-0.039	18.153	0.020	0.020	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.022	-0.017	13.673	0.020	0.020	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.711	-0.854	14.948	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.093	-0.027	18.993	0.009	0.009	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.942	0.979	21.589	0.006	0.006	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.899	-0.948	21.940	0.038	0.038	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.033	-0.018	20.382	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.003	-0.010	22.755	0.010	0.010	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.018	-0.015	19.087	0.007	0.007	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.870	-0.941	19.545	0.215	0.215	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.874	-0.926	20.976	0.102	0.102	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.009	-0.010	16.485	0.008	0.008	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.836	0.926	16.120	-0.231	-0.231	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.027	0.003	16.657	0.020	0.020	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.002	0.011	16.795	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.044	-0.044	11.273	0.023	0.023	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.017	-0.003	13.402	0.027	0.027	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.851	-0.924	15.601	0.136	0.136	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.907	-0.940	12.180	0.076	0.076	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.038	-0.015	10.484	0.001	0.001	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.056	-0.027	12.575	-0.038	-0.038	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.043	-0.022	15.562	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.049	-0.013	9.938	-0.012	-0.012	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.023	-0.011	13.666	0.007	0.007	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.073	-0.034	12.910	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.919	-0.951	11.690	-0.222	-0.222	0.000	0.000	0.000	0.000

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