FMO DATABASE

FMODB ID: P5RZX

Calculation Name: 3HRB-A-Xray9

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone

ligand 3-letter code: I39

PDB ID: 3HRB

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	-5746062.394654
FMO2-HF: Nuclear repulsion	5605922.354073
FMO2-HF: Total energy	-140140.040582
FMO2-MP2: Total energy	-140549.434485

3D Structure

Snapshot

Ligand structure

I39

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.
-93.204	-69.210	62.265	-27.784	-58.474	-0.081

Interactive mode: IFIE and PIEDA for fragment #347(A:1:I39)

Summations of interaction energy for fragment #347(A:1:I39)

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.
-93.204	-69.21	62.265	-27.784	-58.474	0.081

Interaction energy analysis for fragmet #347(A:1:I39)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.049

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	6	PRO	1	0.845	0.905	15.701	-0.087	-0.087	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.054	18.815	-0.038	-0.038	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.018	0.010	13.431	0.030	0.030	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.045	-0.050	14.629	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.961	0.975	16.279	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.069	0.022	14.954	0.005	0.005	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.999	-0.978	15.949	0.370	0.370	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.012	-0.012	11.481	0.050	0.050	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.015	-0.010	9.284	-0.176	-0.176	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.948	0.968	13.688	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.049	0.023	12.767	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.002	0.010	15.447	0.060	0.060	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.038	-0.011	6.531	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.972	13.193	0.199	0.199	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.007	0.004	10.211	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.042	-0.011	11.555	0.029	0.029	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.840	-0.935	13.946	0.394	0.394	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.800	0.896	12.236	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.049	-0.030	9.484	0.106	0.106	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.017	0.022	12.637	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.032	-0.022	12.973	0.123	0.123	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.002	0.003	9.243	0.265	0.265	0.000	0.000	0.000	0.000
23	A	28	SER	0	0.006	-0.013	7.612	-0.188	-0.188	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.046	-0.020	7.305	0.518	0.518	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.200	0.102	2.321	-1.386	-1.325	3.851	-0.989	-2.923	0.010
26	A	31	GLY	0	-0.185	-0.049	4.008	-1.051	-0.541	0.006	-0.084	-0.432	0.000
27	A	32	SER	0	-0.005	0.001	5.117	-0.392	-0.392	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.017	0.011	6.451	0.470	0.470	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.034	-0.017	7.345	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	35	TYR	0	-0.051	-0.042	9.458	0.056	0.056	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.057	-0.003	7.471	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.066	-0.018	2.980	0.278	1.372	0.060	-0.335	-0.819	0.001
33	A	38	VAL	0	0.070	0.014	2.715	-4.617	-0.626	0.961	-1.545	-3.406	0.015
34	A	39	CYS	0	-0.025	0.020	5.182	-0.767	-0.557	-0.001	-0.011	-0.198	0.000
35	A	40	ALA	0	0.023	0.025	5.055	0.498	0.498	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.021	-0.004	6.074	-0.921	-0.921	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.047	-0.009	9.510	0.482	0.482	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.709	-0.807	10.659	0.232	0.232	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.027	-0.041	12.574	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.893	0.949	15.027	-0.302	-0.302	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.004	-0.032	12.407	0.031	0.031	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.002	0.015	15.004	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.016	0.023	9.466	0.214	0.214	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.936	0.971	7.849	-3.533	-3.533	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.021	0.007	6.016	0.460	0.460	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.027	-0.015	2.614	-1.201	1.063	2.315	-1.327	-3.252	0.009
47	A	52	VAL	0	0.017	0.012	3.230	-5.864	-4.011	0.130	-0.769	-1.214	-0.003
48	A	53	LYS	1	0.895	0.932	2.766	-3.687	0.790	1.964	-1.936	-4.505	0.015
49	A	54	LYS	1	0.874	0.948	4.089	-1.312	-1.086	0.004	-0.039	-0.191	0.000
50	A	55	LEU	0	-0.009	-0.004	6.875	0.235	0.235	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.008	-0.007	9.247	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.846	0.900	12.760	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.046	0.032	11.661	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.046	-0.001	13.439	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.026	0.000	17.038	0.046	0.046	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.018	0.003	18.963	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.096	0.037	19.305	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.010	0.011	17.227	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.048	-0.035	15.070	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.053	0.049	14.213	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.846	0.927	14.941	0.468	0.468	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.911	0.951	11.886	0.471	0.471	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.006	-0.001	10.056	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.021	0.025	9.891	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.797	0.879	10.720	0.818	0.818	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.859	-0.926	4.231	-2.815	-2.538	0.001	-0.026	-0.253	0.000
67	A	72	LEU	0	-0.005	0.004	6.761	-0.446	-0.446	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.882	0.942	7.990	0.677	0.677	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.026	-0.013	7.708	0.021	0.021	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.021	-0.021	2.477	-2.197	-0.728	1.407	-0.802	-2.074	0.001
71	A	76	LYS	1	0.754	0.836	6.199	0.864	0.864	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.060	-0.022	9.034	0.149	0.149	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.088	-0.018	8.056	0.301	0.301	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.956	0.971	9.607	0.572	0.572	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.098	0.043	11.360	0.089	0.089	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.835	-0.914	11.203	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.008	0.007	10.319	0.177	0.177	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.038	-0.019	7.935	-0.223	-0.223	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.059	-0.016	2.798	-2.109	-0.235	0.727	-0.539	-2.062	0.001
80	A	85	GLY	0	0.097	0.044	5.571	-0.391	-0.391	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.061	-0.027	3.155	-1.321	-0.664	0.057	-0.210	-0.504	0.001
82	A	87	LEU	0	-0.006	-0.005	5.734	0.370	0.370	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.837	-0.915	6.541	0.055	0.055	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.008	0.014	5.947	-0.274	-0.274	0.000	0.000	0.000	0.000
85	A	90	PHE	0	-0.002	0.007	7.711	0.120	0.120	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.017	-0.036	10.285	0.002	0.002	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.010	-0.001	13.069	0.002	0.002	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.060	0.001	15.898	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.928	0.949	18.188	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.006	0.003	20.983	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.075	0.035	19.377	0.001	0.001	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.923	-0.978	20.847	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.882	-0.928	20.756	0.012	0.012	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.095	-0.037	12.994	0.015	0.015	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.024	0.023	16.373	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.902	-0.942	12.316	0.097	0.097	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.026	0.005	7.438	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.012	0.003	6.703	0.194	0.194	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.010	2.381	-1.418	-0.300	2.227	-1.141	-2.203	0.010
100	A	105	VAL	0	-0.001	0.003	2.693	-5.518	-3.122	0.540	-1.241	-1.695	-0.016
101	A	106	THR	0	-0.004	-0.011	2.202	-3.050	-1.099	3.845	-1.276	-4.521	-0.003
102	A	107	HIS	0	0.102	0.042	4.737	0.533	1.022	0.000	-0.064	-0.425	0.000
103	A	108	LEU	0	-0.088	-0.052	2.383	-12.125	-6.275	1.982	-3.065	-4.766	-0.005
104	A	109	MET	0	-0.026	-0.021	1.632	-8.245	-21.172	25.922	-7.770	-5.225	0.048
105	A	110	GLY	0	-0.017	-0.012	1.849	-13.927	-16.418	8.674	-1.723	-4.461	0.028
106	A	111	ALA	0	0.031	0.023	2.639	-10.698	-8.213	3.275	-1.206	-4.554	-0.014
107	A	112	ASP	-1	-0.882	-0.940	2.628	-6.169	-4.251	1.571	-0.489	-3.000	-0.019
108	A	113	LEU	0	0.049	0.019	3.610	1.072	1.286	0.019	-0.037	-0.195	-0.001
109	A	114	ASN	0	0.014	-0.011	7.116	0.694	0.694	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.082	-0.016	3.857	-1.865	-1.431	0.002	-0.087	-0.349	0.000
111	A	116	ILE	0	0.037	-0.013	7.177	0.327	0.327	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.019	0.008	9.990	0.155	0.155	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.770	0.835	11.562	0.943	0.943	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.116	-0.055	13.435	0.074	0.074	0.000	0.000	0.000	0.000
115	A	120	GLN	0	0.041	0.027	14.940	0.091	0.091	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.939	0.985	17.485	0.085	0.085	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.022	0.009	14.177	0.040	0.040	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.023	-0.017	18.932	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.768	-0.877	20.168	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.825	-0.878	21.257	0.112	0.112	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.043	0.025	15.822	0.053	0.053	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.023	-0.012	16.400	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.042	-0.037	17.618	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.066	0.040	14.786	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.003	0.000	10.926	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.022	-0.023	13.964	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	132	TYR	0	0.004	0.002	16.144	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.016	0.004	12.681	0.029	0.029	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.043	-0.010	11.676	-0.158	-0.158	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.009	-0.016	13.915	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.817	0.911	15.617	0.088	0.088	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.015	0.005	13.760	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.023	-0.020	14.204	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.873	0.929	15.979	0.351	0.351	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.037	0.041	12.443	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	141	ILE	0	-0.005	-0.014	10.995	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.112	-0.084	14.326	0.092	0.092	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.054	-0.017	17.679	0.067	0.067	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.001	0.006	15.256	0.049	0.049	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.932	-0.969	17.400	-0.578	-0.578	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.051	-0.010	11.825	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.009	-0.014	15.272	0.023	0.023	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.022	-0.016	8.648	0.224	0.224	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.865	0.898	12.711	1.041	1.041	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.912	-0.955	11.752	-1.088	-1.088	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.034	0.045	10.875	-0.190	-0.190	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.922	0.943	9.925	1.511	1.511	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.045	0.024	9.005	-0.241	-0.241	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.013	-0.005	5.864	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.063	-0.024	4.937	-1.031	-0.885	-0.001	-0.003	-0.143	0.000
151	A	156	LEU	0	-0.049	-0.016	5.976	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.004	0.003	2.642	-1.934	-0.936	0.602	-0.362	-1.237	0.001
153	A	158	VAL	0	-0.013	-0.006	3.746	0.107	0.275	0.008	0.050	-0.225	0.000
154	A	159	ASN	0	0.004	0.006	5.922	0.763	0.763	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.938	-0.997	7.729	1.269	1.269	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.924	-0.933	11.100	1.259	1.259	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.075	-0.047	11.145	-0.350	-0.350	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.880	-0.920	10.198	1.254	1.254	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.011	-0.011	8.086	0.513	0.513	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.844	0.903	5.244	-0.518	-0.518	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.018	-0.005	6.360	-0.347	-0.347	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.012	0.000	2.252	-3.901	-1.881	2.118	-0.735	-3.403	0.002
163	A	168	ASP	-1	-0.930	-0.969	4.209	-2.032	-1.770	-0.001	-0.023	-0.239	0.000
164	A	169	PHE	0	-0.013	0.002	5.856	0.911	0.911	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.022	0.008	8.396	-0.128	-0.128	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.050	-0.022	6.767	0.424	0.424	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.015	-0.012	11.080	0.032	0.032	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.894	0.926	9.053	0.851	0.851	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.017	0.010	11.855	0.163	0.163	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.007	0.005	16.098	0.041	0.041	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.853	-0.941	19.143	-0.406	-0.406	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.970	-0.968	21.110	-0.327	-0.327	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.846	-0.919	15.457	-0.534	-0.534	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.038	0.016	18.032	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.027	-0.025	20.024	0.022	0.022	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.028	0.024	22.133	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.017	-0.014	20.798	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.006	0.014	17.549	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.046	0.001	13.524	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.081	-0.083	13.464	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.846	0.916	15.191	0.436	0.436	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.043	-0.005	16.656	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.037	-0.054	14.134	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.909	0.968	15.642	0.804	0.804	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.036	0.022	19.350	0.050	0.050	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.025	0.016	22.424	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.746	-0.870	24.602	-0.465	-0.465	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.009	0.000	18.878	0.010	0.010	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.083	-0.020	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.001	-0.011	23.825	0.020	0.020	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.046	-0.011	24.489	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.004	-0.011	26.774	0.024	0.024	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.001	-0.015	27.516	0.027	0.027	0.000	0.000	0.000	0.000
194	A	199	HIS	0	-0.003	0.002	25.648	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.020	0.025	19.064	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.067	0.028	21.995	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.079	0.027	19.299	0.015	0.015	0.000	0.000	0.000	0.000
198	A	203	THR	0	0.038	0.011	19.879	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.055	-0.029	18.284	0.018	0.018	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.706	-0.824	15.990	-1.089	-1.089	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.015	0.001	17.899	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.004	-0.001	20.232	0.048	0.048	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.005	-0.019	15.498	0.015	0.015	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.013	0.011	15.556	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.035	0.001	16.904	0.044	0.044	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.066	-0.025	17.499	0.045	0.045	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.005	0.006	12.245	0.011	0.011	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.010	0.023	15.432	0.041	0.041	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.007	-0.007	17.728	0.050	0.050	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.724	-0.779	14.824	-0.684	-0.684	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.001	0.001	12.795	0.029	0.029	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.017	0.007	16.843	0.063	0.063	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.064	-0.044	20.470	0.031	0.031	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.000	0.017	18.318	0.027	0.027	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.875	0.920	19.094	0.268	0.268	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.000	0.008	17.446	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.044	0.034	19.099	0.043	0.043	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.012	-0.013	20.773	0.040	0.040	0.000	0.000	0.000	0.000
219	A	224	PRO	0	-0.006	0.004	20.927	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.017	0.006	21.903	0.030	0.030	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.049	-0.058	23.053	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.832	-0.904	25.254	-0.282	-0.282	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.065	0.020	23.717	0.008	0.008	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.025	-0.005	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.840	-0.920	27.410	-0.282	-0.282	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.029	-0.008	20.883	0.007	0.007	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.009	-0.002	26.031	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.933	0.968	28.390	0.231	0.231	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.006	-0.001	25.367	0.013	0.013	0.000	0.000	0.000	0.000
230	A	235	ILE	0	0.010	0.017	23.849	0.007	0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.017	-0.023	27.567	0.013	0.013	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.868	0.946	30.985	0.207	0.207	0.000	0.000	0.000	0.000
233	A	238	LEU	0	0.023	0.014	26.314	0.015	0.015	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.013	-0.022	27.665	0.013	0.013	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.000	0.014	30.862	0.007	0.007	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.010	-0.006	33.105	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	242	PRO	0	-0.002	-0.013	33.755	0.004	0.004	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.046	0.041	35.920	0.012	0.012	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.027	-0.010	38.768	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.963	-0.996	37.276	-0.225	-0.225	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.045	0.024	31.807	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.035	0.009	35.181	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.904	0.959	36.957	0.187	0.187	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.776	0.830	33.177	0.277	0.277	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.025	0.018	32.261	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.034	0.024	32.063	0.012	0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.028	-0.007	31.336	0.016	0.016	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.948	-0.988	33.916	-0.185	-0.185	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.021	0.013	34.895	0.009	0.009	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.035	0.017	32.293	0.004	0.004	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.898	0.941	34.293	0.223	0.223	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.034	-0.025	36.864	0.009	0.009	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.070	0.047	33.157	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.007	0.019	33.388	0.006	0.006	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.037	-0.023	36.740	0.002	0.002	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.084	-0.046	38.843	0.010	0.010	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.055	-0.021	34.616	0.005	0.005	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.014	-0.014	39.165	0.004	0.004	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.006	-0.005	38.987	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.005	0.003	34.193	0.010	0.010	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.002	0.016	37.363	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.862	0.919	31.577	0.201	0.201	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.024	0.000	31.970	0.012	0.012	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.004	-0.001	33.401	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.085	0.027	26.550	0.001	0.001	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.025	0.019	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.044	-0.027	32.303	0.013	0.013	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.048	-0.006	27.313	0.002	0.002	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.017	-0.016	23.705	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.029	0.015	27.767	0.013	0.013	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.039	-0.023	28.884	0.000	0.000	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.036	-0.006	25.785	0.012	0.012	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.034	-0.005	26.211	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.008	27.761	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.011	0.016	28.042	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.061	0.030	23.849	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.042	-0.021	25.423	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.783	-0.869	27.632	-0.200	-0.200	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.013	0.011	22.289	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.024	-0.019	21.312	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.895	-0.930	24.856	-0.212	-0.212	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.838	0.908	27.549	0.196	0.196	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.016	0.026	20.439	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.056	-0.022	21.789	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.023	0.019	25.442	0.028	0.028	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.019	0.004	27.774	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.834	-0.919	29.092	-0.308	-0.308	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.034	0.015	25.918	0.013	0.013	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.801	-0.858	27.570	-0.328	-0.328	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.819	0.905	29.977	0.249	0.249	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.680	0.822	23.731	0.460	0.460	0.000	0.000	0.000	0.000
292	A	297	ILE	0	0.003	0.016	24.478	0.001	0.001	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.057	0.014	23.932	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.061	0.020	19.933	0.028	0.028	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.014	0.003	21.917	0.031	0.031	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.008	-0.008	24.187	0.029	0.029	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.014	22.766	0.030	0.030	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.022	-0.003	19.775	0.019	0.019	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.030	0.033	23.686	0.031	0.031	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.119	-0.063	25.872	0.024	0.024	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.033	-0.004	26.839	0.009	0.009	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.093	-0.062	20.969	0.016	0.016	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.013	0.000	19.926	0.004	0.004	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.006	0.007	24.398	0.008	0.008	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.030	-0.024	25.065	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.069	-0.069	20.409	0.032	0.032	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.135	-0.087	23.076	0.001	0.001	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.819	-0.916	23.876	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.087	-0.037	24.460	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.965	-0.973	26.312	-0.126	-0.126	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.904	-0.940	20.424	-0.074	-0.074	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.769	-0.863	20.476	-0.234	-0.234	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.002	0.026	18.008	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.036	-0.029	19.003	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	320	ALA	0	0.002	-0.016	15.818	0.005	0.005	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.914	-0.947	17.554	-0.413	-0.413	0.000	0.000	0.000	0.000
317	A	322	PRO	0	0.007	0.009	17.551	-0.083	-0.083	0.000	0.000	0.000	0.000
318	A	323	TYR	0	0.021	-0.002	12.742	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.850	-0.879	17.012	-0.477	-0.477	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.032	0.005	16.355	-0.092	-0.092	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.060	-0.062	17.917	0.032	0.032	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.030	-0.022	13.735	0.055	0.055	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.710	-0.846	15.092	-0.798	-0.798	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.087	-0.014	19.145	0.034	0.034	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.949	0.978	21.709	0.403	0.403	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.888	-0.936	22.128	-0.340	-0.340	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.040	-0.034	20.848	0.014	0.014	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.020	0.008	23.467	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.009	-0.012	20.027	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.876	-0.950	20.100	-0.191	-0.191	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.888	-0.941	21.491	-0.240	-0.240	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.019	-0.008	17.167	-0.043	-0.043	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.881	0.957	16.564	0.100	0.100	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.046	0.015	16.933	0.003	0.003	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.003	0.015	17.193	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.047	-0.039	11.752	-0.066	-0.066	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.010	-0.009	13.400	-0.023	-0.023	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.858	-0.923	15.312	-0.290	-0.290	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.905	-0.950	11.952	-0.641	-0.641	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.048	-0.011	10.499	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.047	-0.027	12.193	0.017	0.017	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.015	0.003	15.002	0.012	0.012	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.050	-0.013	9.136	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.021	-0.012	12.991	0.078	0.078	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.070	-0.033	11.903	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.916	-0.951	11.165	-0.091	-0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:1:I39)