FMO DATABASE

FMODB ID: JLN59

Calculation Name: 2OZA-A-Xray372

Preferred Name: MAP kinase-activated protein kinase 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2OZA

Chain ID: A

ChEMBL ID: CHEMBL2208

UniProt ID: P49137

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5209627.104229
FMO2-HF: Nuclear repulsion	5072576.167169
FMO2-HF: Total energy	-137050.93706
FMO2-MP2: Total energy	-137443.897185

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLY)

Summations of interaction energy for fragment #1(A:51:GLY)

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.
-1.072	0.169	0.002	-0.655	-0.589	0

Interaction energy analysis for fragmet #1(A:51:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.011

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].
3	A	53	GLN	0	0.010	-0.006	3.640	0.251	1.259	-0.003	-0.569	-0.436
4	A	54	ILE	0	-0.028	-0.010	6.101	0.081	0.081	0.000	0.000	0.000
5	A	55	LYS	1	0.854	0.926	8.930	0.720	0.720	0.000	0.000	0.000
6	A	56	LYS	1	0.964	0.961	10.651	0.047	0.047	0.000	0.000	0.000
7	A	57	ASN	0	-0.043	0.001	14.913	0.005	0.005	0.000	0.000	0.000
8	A	58	ALA	0	0.033	0.028	17.927	-0.029	-0.029	0.000	0.000	0.000
9	A	59	ILE	0	0.042	0.018	18.099	0.003	0.003	0.000	0.000	0.000
10	A	60	ILE	0	-0.019	-0.012	19.947	0.000	0.000	0.000	0.000	0.000
11	A	61	ASP	-1	-0.877	-0.941	21.197	-0.101	-0.101	0.000	0.000	0.000
12	A	62	ASP	-1	-0.826	-0.899	18.690	-0.183	-0.183	0.000	0.000	0.000
13	A	63	TYR	0	-0.027	-0.042	16.238	0.016	0.016	0.000	0.000	0.000
14	A	64	LYS	1	0.894	0.953	22.870	0.104	0.104	0.000	0.000	0.000
15	A	65	VAL	0	0.024	-0.002	23.312	-0.006	-0.006	0.000	0.000	0.000
16	A	66	THR	0	-0.088	-0.068	25.896	0.013	0.013	0.000	0.000	0.000
17	A	67	SER	0	0.038	0.003	28.338	-0.006	-0.006	0.000	0.000	0.000
18	A	68	GLN	0	0.000	0.008	30.894	-0.004	-0.004	0.000	0.000	0.000
19	A	69	VAL	0	0.014	0.001	29.316	-0.009	-0.009	0.000	0.000	0.000
20	A	70	LEU	0	-0.024	-0.029	24.389	0.004	0.004	0.000	0.000	0.000
21	A	71	GLY	0	0.032	0.020	28.151	0.002	0.002	0.000	0.000	0.000
22	A	72	LEU	0	-0.068	-0.045	27.792	-0.003	-0.003	0.000	0.000	0.000
23	A	73	GLY	0	0.050	0.031	24.601	-0.001	-0.001	0.000	0.000	0.000
24	A	74	ILE	0	0.037	0.013	22.470	0.008	0.008	0.000	0.000	0.000
25	A	75	ASN	0	-0.011	-0.011	20.342	0.025	0.025	0.000	0.000	0.000
26	A	76	GLY	0	-0.038	-0.001	22.660	0.000	0.000	0.000	0.000	0.000
27	A	77	LYS	1	0.964	0.994	23.524	0.135	0.135	0.000	0.000	0.000
28	A	78	VAL	0	0.002	0.002	22.479	-0.009	-0.009	0.000	0.000	0.000
29	A	79	LEU	0	0.027	0.012	23.836	0.017	0.017	0.000	0.000	0.000
30	A	80	GLN	0	0.061	0.041	24.311	-0.021	-0.021	0.000	0.000	0.000
31	A	81	ILE	0	-0.065	0.004	20.226	0.009	0.009	0.000	0.000	0.000
32	A	82	PHE	0	0.025	0.013	24.485	-0.001	-0.001	0.000	0.000	0.000
33	A	83	ASN	0	0.024	0.039	19.501	0.019	0.019	0.000	0.000	0.000
34	A	84	LYS	1	0.836	0.917	22.760	0.135	0.135	0.000	0.000	0.000
35	A	85	ARG	1	0.915	0.950	20.436	0.143	0.143	0.000	0.000	0.000
36	A	86	THR	0	0.037	0.002	21.775	0.010	0.010	0.000	0.000	0.000
37	A	87	GLN	0	-0.064	-0.030	24.599	0.009	0.009	0.000	0.000	0.000
38	A	88	GLU	-1	-0.915	-0.947	21.407	-0.187	-0.187	0.000	0.000	0.000
39	A	89	LYS	1	0.885	0.940	24.187	0.136	0.136	0.000	0.000	0.000
40	A	90	PHE	0	-0.009	-0.012	19.005	-0.016	-0.016	0.000	0.000	0.000
41	A	91	ALA	0	0.016	0.002	20.549	0.025	0.025	0.000	0.000	0.000
42	A	92	LEU	0	-0.019	0.004	18.355	-0.035	-0.035	0.000	0.000	0.000
43	A	93	LYS	1	0.987	0.990	18.098	0.334	0.334	0.000	0.000	0.000
44	A	94	MET	0	-0.036	-0.012	18.168	-0.024	-0.024	0.000	0.000	0.000
45	A	95	LEU	0	0.040	0.025	15.141	0.014	0.014	0.000	0.000	0.000
46	A	96	GLN	0	0.057	0.023	18.143	-0.005	-0.005	0.000	0.000	0.000
47	A	97	ASP	-1	-0.861	-0.934	14.138	-0.306	-0.306	0.000	0.000	0.000
48	A	98	CYS	0	-0.074	-0.008	15.920	0.041	0.041	0.000	0.000	0.000
49	A	99	PRO	0	0.067	-0.004	13.416	-0.045	-0.045	0.000	0.000	0.000
50	A	100	LYS	1	0.983	1.001	13.504	0.110	0.110	0.000	0.000	0.000
51	A	101	ALA	0	0.045	0.014	14.462	-0.031	-0.031	0.000	0.000	0.000
52	A	102	ARG	1	0.824	0.886	9.005	0.401	0.401	0.000	0.000	0.000
53	A	103	ARG	1	0.994	1.006	9.307	0.121	0.121	0.000	0.000	0.000
54	A	104	GLU	-1	-0.848	-0.917	10.814	-0.409	-0.409	0.000	0.000	0.000
55	A	105	VAL	0	-0.039	-0.027	8.174	-0.021	-0.021	0.000	0.000	0.000
56	A	106	GLU	-1	-0.903	-0.956	4.475	-3.024	-2.967	-0.001	-0.029	-0.027
57	A	107	LEU	0	-0.001	-0.005	7.099	-0.051	-0.051	0.000	0.000	0.000
58	A	108	HIS	1	0.880	0.955	9.468	0.551	0.551	0.000	0.000	0.000
59	A	109	TRP	0	0.015	0.024	3.678	0.185	0.361	0.006	-0.057	-0.126
60	A	110	ARG	1	0.981	0.996	5.118	0.557	0.557	0.000	0.000	0.000
61	A	111	ALA	0	-0.018	0.000	7.319	0.132	0.132	0.000	0.000	0.000
62	A	112	SER	0	-0.056	-0.045	9.794	0.099	0.099	0.000	0.000	0.000
63	A	113	GLN	0	-0.033	-0.015	7.715	-0.066	-0.066	0.000	0.000	0.000
64	A	114	CYS	0	-0.036	0.018	11.801	0.073	0.073	0.000	0.000	0.000
65	A	115	PRO	0	0.035	0.004	14.942	-0.020	-0.020	0.000	0.000	0.000
66	A	116	HIS	1	0.868	0.927	18.223	0.135	0.135	0.000	0.000	0.000
67	A	117	ILE	0	0.031	0.033	14.190	0.009	0.009	0.000	0.000	0.000
68	A	118	VAL	0	-0.065	-0.015	16.225	-0.013	-0.013	0.000	0.000	0.000
69	A	119	ARG	1	0.995	0.988	12.859	0.375	0.375	0.000	0.000	0.000
70	A	120	ILE	0	-0.007	-0.006	10.610	0.045	0.045	0.000	0.000	0.000
71	A	121	VAL	0	-0.068	-0.034	11.693	-0.060	-0.060	0.000	0.000	0.000
72	A	122	ASP	-1	-0.772	-0.878	11.582	-0.596	-0.596	0.000	0.000	0.000
73	A	123	VAL	0	-0.006	-0.002	9.713	0.044	0.044	0.000	0.000	0.000
74	A	124	TYR	0	-0.018	-0.001	11.331	-0.045	-0.045	0.000	0.000	0.000
75	A	125	GLU	-1	-0.840	-0.898	12.098	-0.284	-0.284	0.000	0.000	0.000
76	A	126	ASN	0	-0.037	-0.038	14.823	0.042	0.042	0.000	0.000	0.000
77	A	127	LEU	0	-0.010	-0.004	18.570	-0.006	-0.006	0.000	0.000	0.000
78	A	128	TYR	0	0.034	0.009	21.672	0.004	0.004	0.000	0.000	0.000
79	A	129	ALA	0	-0.006	-0.013	23.817	0.003	0.003	0.000	0.000	0.000
80	A	130	GLY	0	0.016	-0.001	25.971	0.002	0.002	0.000	0.000	0.000
81	A	131	ARG	1	0.964	1.001	23.195	0.124	0.124	0.000	0.000	0.000
82	A	132	LYS	1	0.999	0.988	17.720	0.108	0.108	0.000	0.000	0.000
83	A	133	CYS	0	-0.040	-0.022	18.199	0.008	0.008	0.000	0.000	0.000
84	A	134	LEU	0	0.024	0.026	11.785	-0.002	-0.002	0.000	0.000	0.000
85	A	135	LEU	0	-0.032	-0.020	15.216	0.024	0.024	0.000	0.000	0.000
86	A	136	ILE	0	0.016	-0.003	13.358	-0.064	-0.064	0.000	0.000	0.000
87	A	137	VAL	0	0.019	0.014	14.878	0.066	0.066	0.000	0.000	0.000
88	A	138	MET	0	-0.041	-0.024	14.923	-0.053	-0.053	0.000	0.000	0.000
89	A	139	GLU	-1	-0.797	-0.908	17.135	-0.217	-0.217	0.000	0.000	0.000
90	A	140	CYS	0	-0.033	-0.011	19.096	0.010	0.010	0.000	0.000	0.000
91	A	141	LEU	0	-0.030	-0.011	20.927	0.002	0.002	0.000	0.000	0.000
92	A	142	ASP	-1	-0.890	-0.935	24.366	-0.125	-0.125	0.000	0.000	0.000
93	A	143	GLY	0	-0.084	-0.049	27.925	0.006	0.006	0.000	0.000	0.000
94	A	144	GLY	0	0.048	0.037	28.404	0.009	0.009	0.000	0.000	0.000
95	A	145	GLU	-1	-0.863	-0.947	28.695	-0.113	-0.113	0.000	0.000	0.000
96	A	146	LEU	0	0.031	0.020	28.839	0.006	0.006	0.000	0.000	0.000
97	A	147	PHE	0	0.050	0.000	30.411	0.005	0.005	0.000	0.000	0.000
98	A	148	SER	0	-0.005	0.002	32.562	0.005	0.005	0.000	0.000	0.000
99	A	149	ARG	1	0.876	0.938	31.791	0.096	0.096	0.000	0.000	0.000
100	A	150	ILE	0	-0.032	-0.009	33.945	0.004	0.004	0.000	0.000	0.000
101	A	151	GLN	0	0.001	0.012	36.839	0.004	0.004	0.000	0.000	0.000
102	A	152	ASP	-1	-0.952	-0.959	38.409	-0.064	-0.064	0.000	0.000	0.000
103	A	153	ARG	1	0.732	0.848	37.262	0.060	0.060	0.000	0.000	0.000
104	A	154	GLY	0	-0.021	0.048	41.887	0.001	0.001	0.000	0.000	0.000
105	A	155	ASP	-1	-0.751	-0.944	43.992	-0.048	-0.048	0.000	0.000	0.000
106	A	156	GLN	0	-0.081	-0.042	39.813	0.002	0.002	0.000	0.000	0.000
107	A	157	ALA	0	0.022	-0.010	43.648	0.001	0.001	0.000	0.000	0.000
108	A	158	PHE	0	0.004	0.023	35.418	-0.002	-0.002	0.000	0.000	0.000
109	A	159	THR	0	-0.003	-0.019	39.962	0.002	0.002	0.000	0.000	0.000
110	A	160	GLU	-1	-0.759	-0.907	38.553	-0.045	-0.045	0.000	0.000	0.000
111	A	161	ARG	1	0.854	0.913	36.985	0.040	0.040	0.000	0.000	0.000
112	A	162	GLU	-1	-0.836	-0.893	35.087	-0.062	-0.062	0.000	0.000	0.000
113	A	163	ALA	0	0.003	0.009	33.535	-0.005	-0.005	0.000	0.000	0.000
114	A	164	SER	0	0.017	-0.014	32.681	-0.005	-0.005	0.000	0.000	0.000
115	A	165	GLU	-1	-0.780	-0.873	30.477	-0.071	-0.071	0.000	0.000	0.000
116	A	166	ILE	0	-0.055	-0.027	29.010	-0.008	-0.008	0.000	0.000	0.000
117	A	167	MET	0	-0.021	-0.002	28.123	-0.010	-0.010	0.000	0.000	0.000
118	A	168	LYS	1	0.865	0.938	26.722	0.059	0.059	0.000	0.000	0.000
119	A	169	SER	0	-0.059	-0.032	24.834	-0.007	-0.007	0.000	0.000	0.000
120	A	170	ILE	0	-0.004	-0.006	23.212	-0.011	-0.011	0.000	0.000	0.000
121	A	171	GLY	0	0.045	0.023	22.692	-0.009	-0.009	0.000	0.000	0.000
122	A	172	GLU	-1	-0.861	-0.940	21.209	-0.101	-0.101	0.000	0.000	0.000
123	A	173	ALA	0	-0.043	-0.022	18.663	-0.010	-0.010	0.000	0.000	0.000
124	A	174	ILE	0	0.003	-0.014	17.982	-0.016	-0.016	0.000	0.000	0.000
125	A	175	GLN	0	0.006	0.002	19.319	-0.002	-0.002	0.000	0.000	0.000
126	A	176	TYR	0	-0.004	-0.007	10.839	0.016	0.016	0.000	0.000	0.000
127	A	177	LEU	0	-0.024	-0.007	13.764	-0.003	-0.003	0.000	0.000	0.000
128	A	178	HIS	0	-0.009	0.006	15.100	0.017	0.017	0.000	0.000	0.000
129	A	179	SER	0	-0.065	-0.025	16.511	0.012	0.012	0.000	0.000	0.000
130	A	180	ILE	0	-0.032	-0.003	9.916	0.019	0.019	0.000	0.000	0.000
131	A	181	ASN	0	0.005	-0.021	12.409	-0.013	-0.013	0.000	0.000	0.000
132	A	182	ILE	0	-0.034	-0.024	10.392	-0.017	-0.017	0.000	0.000	0.000
133	A	183	ALA	0	-0.004	0.000	14.758	0.016	0.016	0.000	0.000	0.000
134	A	184	HIS	0	-0.036	-0.014	17.416	-0.013	-0.013	0.000	0.000	0.000
135	A	185	ARG	1	0.818	0.881	18.622	0.147	0.147	0.000	0.000	0.000
136	A	186	ASP	-1	-0.839	-0.946	21.845	-0.148	-0.148	0.000	0.000	0.000
137	A	187	VAL	0	0.006	0.018	22.030	-0.006	-0.006	0.000	0.000	0.000
138	A	188	LYS	1	0.973	0.987	24.249	0.146	0.146	0.000	0.000	0.000
139	A	189	PRO	0	0.003	-0.017	26.726	-0.008	-0.008	0.000	0.000	0.000
140	A	190	GLU	-1	-0.900	-0.945	27.484	-0.125	-0.125	0.000	0.000	0.000
141	A	191	ASN	0	-0.048	0.003	22.552	-0.012	-0.012	0.000	0.000	0.000
142	A	192	LEU	0	-0.019	-0.014	22.990	-0.013	-0.013	0.000	0.000	0.000
143	A	193	LEU	0	0.029	0.014	24.133	0.011	0.011	0.000	0.000	0.000
144	A	194	TYR	0	0.011	0.018	24.836	-0.005	-0.005	0.000	0.000	0.000
145	A	195	THR	0	-0.005	0.000	22.718	0.002	0.002	0.000	0.000	0.000
146	A	196	SER	0	0.016	-0.013	25.468	0.005	0.005	0.000	0.000	0.000
147	A	197	LYS	1	0.987	0.994	29.004	0.087	0.087	0.000	0.000	0.000
148	A	198	ARG	1	0.946	0.977	31.080	0.092	0.092	0.000	0.000	0.000
149	A	199	PRO	0	0.067	0.007	32.198	-0.005	-0.005	0.000	0.000	0.000
150	A	200	ASN	0	-0.004	0.010	29.325	0.002	0.002	0.000	0.000	0.000
151	A	201	ALA	0	-0.059	-0.012	28.101	-0.006	-0.006	0.000	0.000	0.000
152	A	202	ILE	0	0.056	0.024	22.385	0.004	0.004	0.000	0.000	0.000
153	A	203	LEU	0	0.014	0.004	25.048	-0.007	-0.007	0.000	0.000	0.000
154	A	204	LYS	1	0.818	0.912	18.382	0.226	0.226	0.000	0.000	0.000
155	A	205	LEU	0	0.033	0.029	18.550	0.007	0.007	0.000	0.000	0.000
156	A	206	THR	0	0.001	-0.027	18.353	-0.031	-0.031	0.000	0.000	0.000
157	A	207	ASP	-1	-0.958	-0.977	18.497	-0.226	-0.226	0.000	0.000	0.000
158	A	208	PHE	0	0.031	0.003	13.742	-0.002	-0.002	0.000	0.000	0.000
159	A	209	GLY	0	0.012	0.035	16.543	-0.011	-0.011	0.000	0.000	0.000
160	A	210	PHE	0	0.014	0.001	18.752	0.012	0.012	0.000	0.000	0.000
161	A	211	ALA	0	-0.015	0.015	15.083	0.017	0.017	0.000	0.000	0.000
162	A	212	LYS	1	0.830	0.924	15.097	0.104	0.104	0.000	0.000	0.000
163	A	213	GLU	-1	-0.927	-0.952	11.099	-0.251	-0.251	0.000	0.000	0.000
164	A	214	THR	0	-0.074	-0.057	14.805	0.021	0.021	0.000	0.000	0.000
165	A	215	THR	0	0.005	0.005	17.035	0.008	0.008	0.000	0.000	0.000
166	A	216	SER	0	-0.061	-0.048	18.662	-0.004	-0.004	0.000	0.000	0.000
167	A	217	HIS	0	-0.012	0.005	20.269	0.015	0.015	0.000	0.000	0.000
168	A	218	ASN	0	0.011	-0.002	23.916	-0.008	-0.008	0.000	0.000	0.000
169	A	219	SER	0	-0.013	-0.004	26.803	0.000	0.000	0.000	0.000	0.000
170	A	220	LEU	0	0.020	0.011	29.532	0.003	0.003	0.000	0.000	0.000
171	A	221	THR	0	0.020	0.016	33.200	-0.002	-0.002	0.000	0.000	0.000
172	A	222	THR	0	-0.039	-0.022	35.250	0.003	0.003	0.000	0.000	0.000
173	A	223	PRO	0	0.045	0.015	37.778	0.000	0.000	0.000	0.000	0.000
174	A	224	CYS	0	-0.017	-0.017	41.300	-0.001	-0.001	0.000	0.000	0.000
175	A	225	TYR	0	-0.005	0.013	44.449	-0.001	-0.001	0.000	0.000	0.000
176	A	226	THR	0	-0.017	-0.013	43.096	0.000	0.000	0.000	0.000	0.000
177	A	227	PRO	0	-0.023	-0.010	45.728	0.000	0.000	0.000	0.000	0.000
178	A	228	TYR	0	0.038	0.020	47.827	-0.001	-0.001	0.000	0.000	0.000
179	A	229	TYR	0	-0.026	-0.003	47.097	-0.001	-0.001	0.000	0.000	0.000
180	A	230	VAL	0	0.023	0.009	43.162	0.000	0.000	0.000	0.000	0.000
181	A	231	ALA	0	-0.001	-0.001	41.276	0.001	0.001	0.000	0.000	0.000
182	A	232	PRO	0	-0.016	-0.006	39.890	-0.001	-0.001	0.000	0.000	0.000
183	A	233	GLU	-1	-0.882	-0.950	34.142	-0.031	-0.031	0.000	0.000	0.000
184	A	234	VAL	0	-0.016	-0.005	32.136	0.002	0.002	0.000	0.000	0.000
185	A	235	LEU	0	-0.035	-0.025	31.028	-0.003	-0.003	0.000	0.000	0.000
186	A	236	GLY	0	0.079	0.025	27.768	0.004	0.004	0.000	0.000	0.000
187	A	237	PRO	0	-0.026	-0.021	25.271	-0.002	-0.002	0.000	0.000	0.000
188	A	238	GLU	-1	-0.896	-0.939	21.505	-0.052	-0.052	0.000	0.000	0.000
189	A	239	LYS	1	0.922	0.978	23.689	0.034	0.034	0.000	0.000	0.000
190	A	240	TYR	0	-0.028	-0.016	26.018	0.002	0.002	0.000	0.000	0.000
191	A	241	ASP	-1	-0.767	-0.869	20.606	-0.111	-0.111	0.000	0.000	0.000
192	A	242	LYS	1	0.944	0.963	18.876	0.069	0.069	0.000	0.000	0.000
193	A	243	SER	0	-0.028	-0.019	22.457	-0.004	-0.004	0.000	0.000	0.000
194	A	244	CYS	0	0.037	0.020	24.240	0.003	0.003	0.000	0.000	0.000
195	A	245	ASP	-1	-0.762	-0.898	21.024	-0.147	-0.147	0.000	0.000	0.000
196	A	246	MET	0	-0.063	-0.007	24.434	-0.001	-0.001	0.000	0.000	0.000
197	A	247	TRP	0	0.068	0.026	27.133	0.002	0.002	0.000	0.000	0.000
198	A	248	SER	0	0.002	-0.009	26.181	0.003	0.003	0.000	0.000	0.000
199	A	249	LEU	0	-0.040	-0.024	25.359	0.002	0.002	0.000	0.000	0.000
200	A	250	GLY	0	0.023	0.009	28.497	0.003	0.003	0.000	0.000	0.000
201	A	251	VAL	0	0.017	0.008	31.708	0.003	0.003	0.000	0.000	0.000
202	A	252	ILE	0	0.000	-0.001	27.844	0.002	0.002	0.000	0.000	0.000
203	A	253	MET	0	0.028	0.002	31.840	0.002	0.002	0.000	0.000	0.000
204	A	254	TYR	0	-0.041	-0.035	33.354	0.003	0.003	0.000	0.000	0.000
205	A	255	ILE	0	0.009	0.016	34.140	0.003	0.003	0.000	0.000	0.000
206	A	256	LEU	0	-0.026	-0.022	31.586	0.002	0.002	0.000	0.000	0.000
207	A	257	LEU	0	-0.007	0.003	35.934	0.002	0.002	0.000	0.000	0.000
208	A	258	CYS	0	-0.041	0.016	39.094	0.003	0.003	0.000	0.000	0.000
209	A	259	GLY	0	-0.045	-0.023	39.251	0.001	0.001	0.000	0.000	0.000
210	A	260	TYR	0	-0.040	-0.047	40.158	-0.001	-0.001	0.000	0.000	0.000
211	A	261	PRO	0	0.047	0.025	37.362	0.000	0.000	0.000	0.000	0.000
212	A	262	PRO	0	-0.042	-0.024	36.499	0.003	0.003	0.000	0.000	0.000
213	A	263	PHE	0	0.019	0.010	34.398	0.001	0.001	0.000	0.000	0.000
214	A	264	TYR	0	0.068	0.033	40.222	0.002	0.002	0.000	0.000	0.000
215	A	265	SER	0	0.009	-0.036	43.026	-0.002	-0.002	0.000	0.000	0.000
216	A	266	ASN	0	0.020	-0.006	44.079	0.002	0.002	0.000	0.000	0.000
217	A	267	HIS	0	-0.041	-0.021	47.058	0.002	0.002	0.000	0.000	0.000
218	A	268	GLY	0	0.003	0.026	49.518	0.002	0.002	0.000	0.000	0.000
219	A	269	LEU	0	-0.020	-0.005	50.092	-0.001	-0.001	0.000	0.000	0.000
220	A	278	ARG	1	0.877	0.920	49.330	0.040	0.040	0.000	0.000	0.000
221	A	279	ILE	0	0.043	0.017	47.453	-0.001	-0.001	0.000	0.000	0.000
222	A	280	ARG	1	0.734	0.860	45.261	0.041	0.041	0.000	0.000	0.000
223	A	281	MET	0	0.039	0.050	43.580	-0.002	-0.002	0.000	0.000	0.000
224	A	282	GLY	0	0.044	0.046	43.069	0.002	0.002	0.000	0.000	0.000
225	A	283	GLN	0	0.028	0.025	42.940	-0.003	-0.003	0.000	0.000	0.000
226	A	284	TYR	0	-0.033	-0.038	37.092	0.001	0.001	0.000	0.000	0.000
227	A	285	GLU	-1	-0.977	-0.969	42.215	-0.031	-0.031	0.000	0.000	0.000
228	A	286	PHE	0	-0.022	-0.019	40.274	-0.002	-0.002	0.000	0.000	0.000
229	A	287	PRO	0	-0.008	-0.007	45.126	0.002	0.002	0.000	0.000	0.000
230	A	288	ASN	0	0.041	0.036	47.741	-0.002	-0.002	0.000	0.000	0.000
231	A	289	PRO	0	-0.009	-0.017	50.025	0.000	0.000	0.000	0.000	0.000
232	A	290	GLU	-1	-0.813	-0.916	44.852	-0.039	-0.039	0.000	0.000	0.000
233	A	291	TRP	0	0.026	0.001	39.092	0.000	0.000	0.000	0.000	0.000
234	A	292	SER	0	-0.079	-0.040	45.845	0.001	0.001	0.000	0.000	0.000
235	A	293	GLU	-1	-0.914	-0.954	47.111	-0.030	-0.030	0.000	0.000	0.000
236	A	294	VAL	0	-0.051	0.001	41.236	0.000	0.000	0.000	0.000	0.000
237	A	295	SER	0	0.039	0.019	42.114	0.002	0.002	0.000	0.000	0.000
238	A	296	GLU	-1	-0.897	-0.972	43.078	-0.032	-0.032	0.000	0.000	0.000
239	A	297	GLU	-1	-0.906	-0.962	40.748	-0.028	-0.028	0.000	0.000	0.000
240	A	298	VAL	0	-0.036	-0.022	37.536	-0.002	-0.002	0.000	0.000	0.000
241	A	299	LYS	1	0.866	0.945	38.269	0.032	0.032	0.000	0.000	0.000
242	A	300	MET	0	0.017	0.008	39.618	-0.001	-0.001	0.000	0.000	0.000
243	A	301	LEU	0	-0.012	-0.008	32.642	-0.001	-0.001	0.000	0.000	0.000
244	A	302	ILE	0	0.043	0.013	35.228	-0.002	-0.002	0.000	0.000	0.000
245	A	303	ARG	1	0.969	0.991	35.860	0.032	0.032	0.000	0.000	0.000
246	A	304	ASN	0	-0.016	-0.018	34.683	0.002	0.002	0.000	0.000	0.000
247	A	305	LEU	0	-0.027	-0.009	29.740	-0.001	-0.001	0.000	0.000	0.000
248	A	306	LEU	0	-0.013	-0.013	32.319	-0.003	-0.003	0.000	0.000	0.000
249	A	307	LYS	1	0.893	0.976	34.667	0.038	0.038	0.000	0.000	0.000
250	A	308	THR	0	0.030	0.007	34.316	-0.004	-0.004	0.000	0.000	0.000
251	A	309	GLU	-1	-0.886	-0.925	34.292	-0.037	-0.037	0.000	0.000	0.000
252	A	310	PRO	0	-0.042	-0.033	29.555	-0.001	-0.001	0.000	0.000	0.000
253	A	311	THR	0	-0.033	-0.024	30.092	-0.001	-0.001	0.000	0.000	0.000
254	A	312	GLN	0	0.020	0.011	31.305	0.000	0.000	0.000	0.000	0.000
255	A	313	ARG	1	0.839	0.937	29.765	0.061	0.061	0.000	0.000	0.000
256	A	314	MET	0	-0.052	0.002	30.054	-0.001	-0.001	0.000	0.000	0.000
257	A	315	THR	0	0.019	0.008	25.942	-0.007	-0.007	0.000	0.000	0.000
258	A	316	ILE	0	0.082	0.015	21.954	0.004	0.004	0.000	0.000	0.000
259	A	317	THR	0	-0.039	-0.013	23.592	0.000	0.000	0.000	0.000	0.000
260	A	318	GLU	-1	-0.850	-0.937	25.940	-0.032	-0.032	0.000	0.000	0.000
261	A	319	PHE	0	-0.006	-0.022	27.221	0.001	0.001	0.000	0.000	0.000
262	A	320	MET	0	-0.079	-0.033	23.669	0.001	0.001	0.000	0.000	0.000
263	A	321	ASN	0	0.005	0.007	27.798	0.002	0.002	0.000	0.000	0.000
264	A	322	HIS	0	0.036	0.037	30.625	0.001	0.001	0.000	0.000	0.000
265	A	323	PRO	0	0.046	-0.003	32.847	-0.003	-0.003	0.000	0.000	0.000
266	A	324	TRP	0	-0.048	-0.037	33.345	-0.002	-0.002	0.000	0.000	0.000
267	A	325	ILE	0	0.020	0.035	28.743	-0.003	-0.003	0.000	0.000	0.000
268	A	326	MET	0	0.053	0.025	29.401	0.000	0.000	0.000	0.000	0.000
269	A	327	GLN	0	-0.067	-0.027	31.520	-0.001	-0.001	0.000	0.000	0.000
270	A	328	SER	0	-0.047	-0.054	31.967	0.002	0.002	0.000	0.000	0.000
271	A	329	THR	0	0.009	0.002	34.056	0.000	0.000	0.000	0.000	0.000
272	A	330	LYS	1	0.922	0.978	36.420	0.029	0.029	0.000	0.000	0.000
273	A	331	VAL	0	-0.029	-0.004	36.132	0.002	0.002	0.000	0.000	0.000
274	A	332	PRO	0	0.030	0.011	39.371	0.000	0.000	0.000	0.000	0.000
275	A	333	GLN	0	0.017	0.012	41.231	-0.001	-0.001	0.000	0.000	0.000
276	A	334	THR	0	0.049	0.035	42.788	0.000	0.000	0.000	0.000	0.000
277	A	335	PRO	0	-0.001	0.003	42.865	-0.003	-0.003	0.000	0.000	0.000
278	A	336	LEU	0	0.024	0.059	39.632	0.001	0.001	0.000	0.000	0.000
279	A	337	HIS	0	-0.015	-0.006	43.476	-0.001	-0.001	0.000	0.000	0.000
280	A	338	THR	0	-0.007	-0.022	37.968	0.001	0.001	0.000	0.000	0.000
281	A	339	SER	0	0.057	0.025	40.774	-0.001	-0.001	0.000	0.000	0.000
282	A	340	ARG	1	0.918	0.968	41.691	0.040	0.040	0.000	0.000	0.000
283	A	341	VAL	0	-0.013	-0.008	43.126	0.000	0.000	0.000	0.000	0.000
284	A	342	LEU	0	0.011	-0.003	37.718	0.000	0.000	0.000	0.000	0.000
285	A	343	LYS	1	0.828	0.929	41.537	0.053	0.053	0.000	0.000	0.000
286	A	344	GLU	-1	-0.899	-0.934	43.948	-0.043	-0.043	0.000	0.000	0.000
287	A	345	ASP	-1	-0.886	-0.949	45.212	-0.048	-0.048	0.000	0.000	0.000
288	A	346	LYS	1	0.931	0.957	42.264	0.051	0.051	0.000	0.000	0.000
289	A	347	GLU	-1	-0.876	-0.943	41.257	-0.059	-0.059	0.000	0.000	0.000
290	A	348	ARG	1	0.945	0.998	41.564	0.050	0.050	0.000	0.000	0.000
291	A	349	TRP	0	-0.044	-0.026	33.496	0.000	0.000	0.000	0.000	0.000
292	A	350	GLU	-1	-0.839	-0.943	36.516	-0.085	-0.085	0.000	0.000	0.000
293	A	351	ASP	-1	-0.835	-0.900	37.338	-0.061	-0.061	0.000	0.000	0.000
294	A	352	VAL	0	-0.123	-0.061	35.374	-0.001	-0.001	0.000	0.000	0.000
295	A	353	LYS	1	0.841	0.911	32.367	0.091	0.091	0.000	0.000	0.000
296	A	354	GLU	-1	-0.906	-0.950	33.030	-0.077	-0.077	0.000	0.000	0.000
297	A	355	GLU	-1	-0.928	-0.958	34.471	-0.065	-0.065	0.000	0.000	0.000
298	A	356	MET	0	-0.027	-0.015	30.099	-0.001	-0.001	0.000	0.000	0.000
299	A	357	THR	0	-0.041	-0.021	29.487	-0.007	-0.007	0.000	0.000	0.000
300	A	358	SER	0	-0.003	0.008	30.384	-0.004	-0.004	0.000	0.000	0.000
301	A	359	ALA	0	0.054	0.014	32.677	0.001	0.001	0.000	0.000	0.000
302	A	360	LEU	0	-0.057	-0.042	26.339	0.000	0.000	0.000	0.000	0.000
303	A	361	ALA	0	-0.054	-0.021	28.209	-0.004	-0.004	0.000	0.000	0.000
304	A	362	THR	0	-0.047	-0.012	29.525	0.001	0.001	0.000	0.000	0.000
305	A	363	MET	0	-0.042	-0.008	29.291	0.005	0.005	0.000	0.000	0.000
306	A	364	ARG	1	0.873	0.948	23.905	0.127	0.127	0.000	0.000	0.000
307	A	365	VAL	0	0.019	0.006	24.937	0.003	0.003	0.000	0.000	0.000
308	A	366	ASP	-1	-0.853	-0.918	24.234	-0.121	-0.121	0.000	0.000	0.000
309	A	367	TYR	0	-0.071	-0.068	21.436	0.012	0.012	0.000	0.000	0.000
310	A	368	GLU	-1	-0.997	-0.997	20.484	-0.144	-0.144	0.000	0.000	0.000
311	A	369	GLN	0	-0.003	0.010	23.973	0.009	0.009	0.000	0.000	0.000
312	A	370	ILE	0	-0.060	-0.017	27.619	0.004	0.004	0.000	0.000	0.000
313	A	371	LYS	1	1.007	0.993	27.969	0.038	0.038	0.000	0.000	0.000
314	A	372	ILE	0	-0.009	-0.007	31.730	0.001	0.001	0.000	0.000	0.000
315	A	373	LYS	1	0.910	0.962	35.453	0.027	0.027	0.000	0.000	0.000
316	A	374	LYS	1	1.027	1.015	36.990	0.010	0.010	0.000	0.000	0.000
317	A	375	ILE	0	0.048	0.023	39.258	-0.001	-0.001	0.000	0.000	0.000
318	A	376	GLU	-1	-0.867	-0.964	42.397	-0.013	-0.013	0.000	0.000	0.000
319	A	377	ASP	-1	-0.927	-0.953	39.404	-0.011	-0.011	0.000	0.000	0.000
320	A	378	ALA	0	-0.057	-0.014	40.765	-0.002	-0.002	0.000	0.000	0.000
321	A	379	SER	0	0.003	-0.023	41.871	0.002	0.002	0.000	0.000	0.000
322	A	380	ASN	0	0.026	0.020	42.882	-0.001	-0.001	0.000	0.000	0.000
323	A	381	PRO	0	0.132	0.048	45.154	0.002	0.002	0.000	0.000	0.000
324	A	382	LEU	0	-0.013	-0.008	48.098	0.001	0.001	0.000	0.000	0.000
325	A	383	LEU	0	0.000	0.001	44.787	0.001	0.001	0.000	0.000	0.000
326	A	384	LEU	0	0.056	0.011	47.605	0.001	0.001	0.000	0.000	0.000
327	A	385	LYS	1	0.873	0.948	50.518	0.022	0.022	0.000	0.000	0.000
328	A	386	ARG	1	0.951	0.960	52.027	0.019	0.019	0.000	0.000	0.000
329	A	387	ARG	1	0.949	0.983	45.551	0.016	0.016	0.000	0.000	0.000
330	A	388	LYS	1	0.943	0.997	53.014	0.013	0.013	0.000	0.000	0.000
331	A	389	LYS	1	0.919	0.961	55.673	0.013	0.013	0.000	0.000	0.000
332	A	390	ALA	0	0.022	0.033	55.116	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLY)