FMO DATABASE

FMODB ID: R9M38

Calculation Name: 3U8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U8Z

Chain ID: A

ChEMBL ID:

UniProt ID: P35240

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3529572.005283
FMO2-HF: Nuclear repulsion	3420783.989661
FMO2-HF: Total energy	-108788.015623
FMO2-MP2: Total energy	-109102.808894

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:20:LYS)

Summations of interaction energy for fragment #1(A:20:LYS)

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.
-14.927	-14.803	17.695	-9.738	-8.081	-0.098

Interaction energy analysis for fragmet #1(A:20:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.926 / q_NPA : 0.964

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].
3	A	22	PHE	0	-0.010	-0.009	3.878	1.350	3.798	-0.016	-1.386	-1.047	0.003
4	A	23	THR	0	0.034	0.021	6.749	-1.470	-1.470	0.000	0.000	0.000	0.000
5	A	24	VAL	0	-0.068	-0.031	10.235	1.095	1.095	0.000	0.000	0.000	0.000
6	A	25	ARG	1	0.810	0.881	13.185	15.509	15.509	0.000	0.000	0.000	0.000
7	A	26	ILE	0	-0.062	-0.048	15.551	0.142	0.142	0.000	0.000	0.000	0.000
8	A	27	VAL	0	0.040	0.026	18.563	0.154	0.154	0.000	0.000	0.000	0.000
9	A	28	THR	0	0.008	-0.010	21.913	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	29	MET	0	-0.013	-0.013	24.323	0.196	0.196	0.000	0.000	0.000	0.000
11	A	30	ASP	-1	-0.842	-0.878	26.014	-11.116	-11.116	0.000	0.000	0.000	0.000
12	A	31	ALA	0	0.014	0.000	23.795	0.214	0.214	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.873	-0.915	20.755	-13.991	-13.991	0.000	0.000	0.000	0.000
14	A	33	MET	0	-0.010	0.000	18.135	-0.402	-0.402	0.000	0.000	0.000	0.000
15	A	34	GLU	-1	-0.837	-0.908	14.008	-18.424	-18.424	0.000	0.000	0.000	0.000
16	A	35	PHE	0	0.012	0.004	11.630	-0.488	-0.488	0.000	0.000	0.000	0.000
17	A	36	ASN	0	0.016	0.012	6.523	-2.223	-2.223	0.000	0.000	0.000	0.000
18	A	37	CYS	0	-0.001	0.017	7.616	-1.274	-1.274	0.000	0.000	0.000	0.000
19	A	38	GLU	-1	-0.776	-0.880	1.689	-126.636	-130.174	17.641	-7.968	-6.135	-0.100
20	A	39	MET	0	-0.017	-0.017	2.927	7.548	8.762	0.070	-0.384	-0.899	-0.001
21	A	40	LYS	1	0.860	0.920	5.636	38.924	38.924	0.000	0.000	0.000	0.000
22	A	41	TRP	0	0.016	0.015	5.620	5.026	5.026	0.000	0.000	0.000	0.000
23	A	42	LYS	1	0.806	0.871	9.061	21.611	21.611	0.000	0.000	0.000	0.000
24	A	43	GLY	0	0.016	-0.009	12.708	-0.886	-0.886	0.000	0.000	0.000	0.000
25	A	44	LYS	1	0.838	0.880	15.317	17.750	17.750	0.000	0.000	0.000	0.000
26	A	45	ASP	-1	-0.818	-0.893	10.183	-26.646	-26.646	0.000	0.000	0.000	0.000
27	A	46	LEU	0	0.019	0.009	11.590	-0.495	-0.495	0.000	0.000	0.000	0.000
28	A	47	PHE	0	-0.002	-0.001	12.928	0.575	0.575	0.000	0.000	0.000	0.000
29	A	48	ASP	-1	-0.745	-0.860	14.443	-17.748	-17.748	0.000	0.000	0.000	0.000
30	A	49	LEU	0	-0.044	-0.017	10.008	0.106	0.106	0.000	0.000	0.000	0.000
31	A	50	VAL	0	0.010	0.022	13.618	0.596	0.596	0.000	0.000	0.000	0.000
32	A	51	CYS	0	-0.046	-0.025	16.708	1.042	1.042	0.000	0.000	0.000	0.000
33	A	52	ARG	1	0.940	0.969	11.162	24.428	24.428	0.000	0.000	0.000	0.000
34	A	53	THR	0	-0.034	-0.028	15.170	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.012	0.004	17.433	0.677	0.677	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.023	0.021	20.071	0.783	0.783	0.000	0.000	0.000	0.000
37	A	56	LEU	0	-0.070	-0.014	21.368	0.615	0.615	0.000	0.000	0.000	0.000
38	A	57	ARG	1	0.940	0.955	21.310	11.749	11.749	0.000	0.000	0.000	0.000
39	A	58	GLU	-1	-0.763	-0.854	23.566	-10.944	-10.944	0.000	0.000	0.000	0.000
40	A	59	THR	0	-0.016	-0.029	20.632	0.366	0.366	0.000	0.000	0.000	0.000
41	A	60	TRP	0	-0.001	-0.003	23.860	-0.370	-0.370	0.000	0.000	0.000	0.000
42	A	61	PHE	0	0.050	0.034	26.228	0.173	0.173	0.000	0.000	0.000	0.000
43	A	62	PHE	0	-0.010	0.008	23.950	0.185	0.185	0.000	0.000	0.000	0.000
44	A	63	GLY	0	-0.018	-0.017	22.543	-0.170	-0.170	0.000	0.000	0.000	0.000
45	A	64	LEU	0	0.002	0.007	16.870	0.179	0.179	0.000	0.000	0.000	0.000
46	A	65	GLN	0	-0.016	-0.011	21.215	0.145	0.145	0.000	0.000	0.000	0.000
47	A	66	TYR	0	0.045	0.003	21.947	-0.542	-0.542	0.000	0.000	0.000	0.000
48	A	67	THR	0	0.041	0.024	24.099	0.437	0.437	0.000	0.000	0.000	0.000
49	A	68	ILE	0	-0.039	-0.024	25.142	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	69	LYS	1	0.934	0.958	27.451	9.645	9.645	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.707	-0.811	29.962	-8.924	-8.924	0.000	0.000	0.000	0.000
52	A	71	THR	0	-0.057	-0.040	30.806	0.332	0.332	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.073	0.043	28.830	-0.330	-0.330	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.037	-0.017	25.513	0.186	0.186	0.000	0.000	0.000	0.000
55	A	74	TRP	0	0.091	0.035	23.959	-0.230	-0.230	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.015	0.012	16.091	0.190	0.190	0.000	0.000	0.000	0.000
57	A	76	LYS	1	0.929	0.948	20.678	12.975	12.975	0.000	0.000	0.000	0.000
58	A	77	MET	0	0.045	0.040	18.057	-0.864	-0.864	0.000	0.000	0.000	0.000
59	A	78	ASP	-1	-0.776	-0.864	16.735	-17.646	-17.646	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.902	0.957	16.766	14.857	14.857	0.000	0.000	0.000	0.000
61	A	80	LYS	1	0.978	0.989	11.120	23.581	23.581	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.013	0.010	11.868	1.846	1.846	0.000	0.000	0.000	0.000
63	A	82	LEU	0	-0.013	0.002	8.115	0.192	0.192	0.000	0.000	0.000	0.000
64	A	91	PRO	0	0.028	0.015	14.734	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	92	VAL	0	0.016	0.010	12.576	0.882	0.882	0.000	0.000	0.000	0.000
66	A	93	THR	0	0.007	-0.007	15.346	-0.620	-0.620	0.000	0.000	0.000	0.000
67	A	94	PHE	0	-0.083	-0.039	15.615	0.475	0.475	0.000	0.000	0.000	0.000
68	A	95	HIS	0	0.033	0.019	20.285	-0.057	-0.057	0.000	0.000	0.000	0.000
69	A	96	PHE	0	-0.026	-0.016	20.146	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	97	LEU	0	0.008	0.003	22.811	0.421	0.421	0.000	0.000	0.000	0.000
71	A	98	ALA	0	0.030	0.009	26.350	-0.363	-0.363	0.000	0.000	0.000	0.000
72	A	99	LYS	1	0.776	0.890	26.552	12.139	12.139	0.000	0.000	0.000	0.000
73	A	100	PHE	0	-0.071	-0.031	28.233	0.273	0.273	0.000	0.000	0.000	0.000
74	A	101	TYR	0	0.091	0.048	31.764	-0.209	-0.209	0.000	0.000	0.000	0.000
75	A	102	PRO	0	-0.027	0.000	33.871	0.017	0.017	0.000	0.000	0.000	0.000
76	A	103	GLU	-1	-0.793	-0.876	36.075	-7.892	-7.892	0.000	0.000	0.000	0.000
77	A	104	ASN	0	0.011	-0.009	38.822	0.177	0.177	0.000	0.000	0.000	0.000
78	A	105	ALA	0	0.008	-0.006	36.960	-0.241	-0.241	0.000	0.000	0.000	0.000
79	A	106	GLU	-1	-0.804	-0.909	36.851	-7.859	-7.859	0.000	0.000	0.000	0.000
80	A	107	GLU	-1	-0.945	-0.948	38.344	-7.939	-7.939	0.000	0.000	0.000	0.000
81	A	108	GLU	-1	-0.779	-0.895	34.077	-9.297	-9.297	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.086	-0.020	31.916	-0.442	-0.442	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.078	0.048	31.957	0.085	0.085	0.000	0.000	0.000	0.000
84	A	111	GLN	0	-0.057	-0.051	24.923	-0.144	-0.144	0.000	0.000	0.000	0.000
85	A	112	GLU	-1	-0.717	-0.814	30.259	-9.906	-9.906	0.000	0.000	0.000	0.000
86	A	113	ILE	0	-0.018	-0.007	24.528	0.115	0.115	0.000	0.000	0.000	0.000
87	A	114	THR	0	-0.025	-0.043	27.464	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	115	GLN	0	0.075	0.044	29.285	0.153	0.153	0.000	0.000	0.000	0.000
89	A	116	HIS	1	0.806	0.865	28.587	10.810	10.810	0.000	0.000	0.000	0.000
90	A	117	LEU	0	-0.045	-0.028	25.075	0.037	0.037	0.000	0.000	0.000	0.000
91	A	118	PHE	0	-0.007	-0.014	29.675	0.097	0.097	0.000	0.000	0.000	0.000
92	A	119	PHE	0	0.052	0.036	32.628	0.235	0.235	0.000	0.000	0.000	0.000
93	A	120	LEU	0	-0.028	-0.019	29.964	0.291	0.291	0.000	0.000	0.000	0.000
94	A	121	GLN	0	-0.011	-0.008	29.864	-0.211	-0.211	0.000	0.000	0.000	0.000
95	A	122	VAL	0	0.003	-0.002	32.893	0.174	0.174	0.000	0.000	0.000	0.000
96	A	123	LYS	1	0.917	0.990	35.167	9.219	9.219	0.000	0.000	0.000	0.000
97	A	124	LYS	1	0.801	0.888	33.250	9.241	9.241	0.000	0.000	0.000	0.000
98	A	125	GLN	0	-0.041	-0.037	34.418	0.238	0.238	0.000	0.000	0.000	0.000
99	A	126	ILE	0	0.026	0.024	38.080	0.171	0.171	0.000	0.000	0.000	0.000
100	A	127	LEU	0	-0.016	-0.012	38.862	0.161	0.161	0.000	0.000	0.000	0.000
101	A	128	ASP	-1	-0.829	-0.882	36.967	-8.668	-8.668	0.000	0.000	0.000	0.000
102	A	129	GLU	-1	-0.925	-0.966	40.500	-6.837	-6.837	0.000	0.000	0.000	0.000
103	A	130	LYS	1	0.736	0.858	36.086	8.705	8.705	0.000	0.000	0.000	0.000
104	A	131	ILE	0	-0.037	-0.010	38.946	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	132	TYR	0	0.048	-0.005	42.786	0.053	0.053	0.000	0.000	0.000	0.000
106	A	133	CYS	0	0.001	0.000	45.812	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	134	PRO	0	0.044	0.036	47.857	0.081	0.081	0.000	0.000	0.000	0.000
108	A	135	PRO	0	0.028	0.011	50.698	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	136	GLU	-1	-0.920	-0.956	51.902	-5.976	-5.976	0.000	0.000	0.000	0.000
110	A	137	ALA	0	0.072	0.028	48.547	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	138	SER	0	-0.007	-0.013	47.283	-0.199	-0.199	0.000	0.000	0.000	0.000
112	A	139	VAL	0	-0.011	-0.012	47.484	-0.127	-0.127	0.000	0.000	0.000	0.000
113	A	140	LEU	0	0.025	0.033	48.434	-0.063	-0.063	0.000	0.000	0.000	0.000
114	A	141	LEU	0	0.032	0.023	42.956	-0.125	-0.125	0.000	0.000	0.000	0.000
115	A	142	ALA	0	-0.030	-0.020	44.224	-0.181	-0.181	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.042	-0.038	45.169	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	144	TYR	0	-0.007	-0.025	43.016	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	145	ALA	0	-0.034	-0.030	40.810	-0.197	-0.197	0.000	0.000	0.000	0.000
119	A	146	VAL	0	-0.061	-0.027	41.014	-0.154	-0.154	0.000	0.000	0.000	0.000
120	A	147	GLN	0	-0.021	-0.021	42.775	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	148	ALA	0	0.033	0.022	38.004	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	149	LYS	1	0.812	0.927	37.678	7.676	7.676	0.000	0.000	0.000	0.000
123	A	150	TYR	0	-0.040	-0.032	39.043	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	151	GLY	0	0.030	0.029	39.142	0.154	0.154	0.000	0.000	0.000	0.000
125	A	152	ASP	-1	-0.996	-0.989	40.181	-7.472	-7.472	0.000	0.000	0.000	0.000
126	A	178	GLN	0	0.015	0.001	44.512	0.071	0.071	0.000	0.000	0.000	0.000
127	A	179	MET	0	-0.051	-0.026	42.766	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	180	THR	0	-0.021	-0.037	46.692	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	181	PRO	0	0.026	-0.003	48.983	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	182	GLU	-1	-0.779	-0.862	49.864	-6.170	-6.170	0.000	0.000	0.000	0.000
131	A	183	MET	0	0.024	0.038	47.293	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	184	TRP	0	-0.071	-0.043	41.837	-0.318	-0.318	0.000	0.000	0.000	0.000
133	A	185	GLU	-1	-0.840	-0.927	45.693	-6.920	-6.920	0.000	0.000	0.000	0.000
134	A	186	GLU	-1	-0.939	-0.956	47.784	-6.449	-6.449	0.000	0.000	0.000	0.000
135	A	187	ARG	1	0.892	0.926	40.204	7.586	7.586	0.000	0.000	0.000	0.000
136	A	188	ILE	0	-0.010	0.002	42.869	-0.216	-0.216	0.000	0.000	0.000	0.000
137	A	189	THR	0	-0.061	-0.046	43.746	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	190	ALA	0	-0.013	0.002	44.133	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	191	TRP	0	0.027	0.016	34.864	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	192	TYR	0	-0.004	-0.019	40.019	-0.266	-0.266	0.000	0.000	0.000	0.000
141	A	193	ALA	0	-0.076	-0.036	41.604	-0.048	-0.048	0.000	0.000	0.000	0.000
142	A	194	GLU	-1	-0.857	-0.922	39.087	-8.193	-8.193	0.000	0.000	0.000	0.000
143	A	195	HIS	1	0.753	0.871	35.669	8.525	8.525	0.000	0.000	0.000	0.000
144	A	196	ARG	1	0.993	1.005	36.785	7.500	7.500	0.000	0.000	0.000	0.000
145	A	197	GLY	0	-0.004	0.014	34.453	-0.101	-0.101	0.000	0.000	0.000	0.000
146	A	198	ARG	1	0.812	0.867	31.781	10.024	10.024	0.000	0.000	0.000	0.000
147	A	199	ALA	0	0.021	0.017	35.391	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	200	ARG	1	0.789	0.872	33.833	9.126	9.126	0.000	0.000	0.000	0.000
149	A	201	ASP	-1	-0.830	-0.932	35.598	-8.318	-8.318	0.000	0.000	0.000	0.000
150	A	202	GLU	-1	-0.876	-0.956	37.432	-8.368	-8.368	0.000	0.000	0.000	0.000
151	A	203	ALA	0	0.003	0.020	40.120	0.132	0.132	0.000	0.000	0.000	0.000
152	A	204	GLU	-1	-0.793	-0.885	34.164	-9.715	-9.715	0.000	0.000	0.000	0.000
153	A	205	MET	0	-0.017	0.003	36.504	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	206	GLU	-1	-0.791	-0.867	39.030	-7.130	-7.130	0.000	0.000	0.000	0.000
155	A	207	TYR	0	0.005	-0.003	39.650	0.030	0.030	0.000	0.000	0.000	0.000
156	A	208	LEU	0	-0.057	-0.048	35.201	0.024	0.024	0.000	0.000	0.000	0.000
157	A	209	LYS	1	0.792	0.889	39.829	7.498	7.498	0.000	0.000	0.000	0.000
158	A	210	ILE	0	0.003	0.018	42.698	0.152	0.152	0.000	0.000	0.000	0.000
159	A	211	ALA	0	-0.031	-0.031	40.781	0.076	0.076	0.000	0.000	0.000	0.000
160	A	212	GLN	0	-0.025	-0.030	40.712	-0.240	-0.240	0.000	0.000	0.000	0.000
161	A	213	ASP	-1	-0.883	-0.938	42.088	-7.047	-7.047	0.000	0.000	0.000	0.000
162	A	214	LEU	0	-0.057	-0.014	43.960	0.188	0.188	0.000	0.000	0.000	0.000
163	A	215	GLU	-1	-0.891	-0.970	45.000	-6.552	-6.552	0.000	0.000	0.000	0.000
164	A	216	MET	0	-0.063	-0.003	43.246	0.027	0.027	0.000	0.000	0.000	0.000
165	A	217	TYR	0	0.005	0.026	37.367	-0.360	-0.360	0.000	0.000	0.000	0.000
166	A	218	GLY	0	-0.001	-0.008	37.261	0.007	0.007	0.000	0.000	0.000	0.000
167	A	219	VAL	0	-0.058	-0.013	37.820	-0.174	-0.174	0.000	0.000	0.000	0.000
168	A	220	ASN	0	-0.072	-0.044	34.820	-0.244	-0.244	0.000	0.000	0.000	0.000
169	A	221	TYR	0	0.025	-0.006	38.007	0.054	0.054	0.000	0.000	0.000	0.000
170	A	222	PHE	0	-0.044	-0.041	35.313	-0.236	-0.236	0.000	0.000	0.000	0.000
171	A	223	ALA	0	0.015	0.018	40.990	0.175	0.175	0.000	0.000	0.000	0.000
172	A	224	ILE	0	-0.071	-0.027	42.865	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	225	ARG	1	0.813	0.894	45.347	6.662	6.662	0.000	0.000	0.000	0.000
174	A	226	ASN	0	0.078	0.033	48.504	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	227	LYS	1	0.852	0.892	49.290	6.508	6.508	0.000	0.000	0.000	0.000
176	A	228	LYS	1	0.926	0.974	52.778	5.653	5.653	0.000	0.000	0.000	0.000
177	A	229	GLY	0	0.017	0.018	52.449	0.085	0.085	0.000	0.000	0.000	0.000
178	A	230	THR	0	0.014	0.000	52.675	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	231	GLU	-1	-0.834	-0.888	49.390	-6.582	-6.582	0.000	0.000	0.000	0.000
180	A	232	LEU	0	-0.004	-0.009	48.756	0.123	0.123	0.000	0.000	0.000	0.000
181	A	233	LEU	0	-0.033	-0.003	44.228	-0.165	-0.165	0.000	0.000	0.000	0.000
182	A	234	LEU	0	-0.012	-0.004	40.556	0.088	0.088	0.000	0.000	0.000	0.000
183	A	235	GLY	0	0.052	0.023	41.922	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	236	VAL	0	-0.073	-0.049	37.130	0.094	0.094	0.000	0.000	0.000	0.000
185	A	237	ASP	-1	-0.683	-0.827	38.382	-7.967	-7.967	0.000	0.000	0.000	0.000
186	A	238	ALA	0	0.032	0.015	37.599	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	239	LEU	0	0.033	0.016	38.630	0.033	0.033	0.000	0.000	0.000	0.000
188	A	240	GLY	0	0.000	-0.021	41.907	0.143	0.143	0.000	0.000	0.000	0.000
189	A	241	LEU	0	-0.052	-0.009	40.580	-0.148	-0.148	0.000	0.000	0.000	0.000
190	A	242	HIS	1	0.848	0.903	43.409	7.482	7.482	0.000	0.000	0.000	0.000
191	A	243	ILE	0	-0.023	-0.012	45.665	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	244	TYR	0	0.059	0.029	45.332	0.055	0.055	0.000	0.000	0.000	0.000
193	A	245	ASP	-1	-0.742	-0.863	50.065	-5.979	-5.979	0.000	0.000	0.000	0.000
194	A	246	PRO	0	-0.062	-0.039	48.942	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	247	GLU	-1	-0.867	-0.945	49.221	-6.481	-6.481	0.000	0.000	0.000	0.000
196	A	248	ASN	0	0.001	0.002	51.497	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	249	ARG	1	0.932	0.961	43.445	7.104	7.104	0.000	0.000	0.000	0.000
198	A	250	LEU	0	0.021	0.047	47.165	-0.186	-0.186	0.000	0.000	0.000	0.000
199	A	251	THR	0	0.084	0.026	49.447	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	252	PRO	0	-0.087	-0.025	48.884	0.060	0.060	0.000	0.000	0.000	0.000
201	A	253	LYS	1	0.800	0.877	50.982	5.981	5.981	0.000	0.000	0.000	0.000
202	A	254	ILE	0	-0.012	-0.008	50.837	0.097	0.097	0.000	0.000	0.000	0.000
203	A	255	SER	0	-0.020	-0.010	48.263	-0.184	-0.184	0.000	0.000	0.000	0.000
204	A	256	PHE	0	-0.005	-0.006	46.179	0.136	0.136	0.000	0.000	0.000	0.000
205	A	257	PRO	0	0.083	0.051	45.185	-0.225	-0.225	0.000	0.000	0.000	0.000
206	A	258	TRP	0	-0.003	-0.005	39.015	0.033	0.033	0.000	0.000	0.000	0.000
207	A	259	ASN	0	-0.023	-0.019	42.716	-0.157	-0.157	0.000	0.000	0.000	0.000
208	A	260	GLU	-1	-0.891	-0.944	45.002	-6.429	-6.429	0.000	0.000	0.000	0.000
209	A	261	ILE	0	-0.050	-0.014	42.842	0.127	0.127	0.000	0.000	0.000	0.000
210	A	262	ARG	1	0.955	0.986	44.397	6.672	6.672	0.000	0.000	0.000	0.000
211	A	263	ASN	0	-0.016	-0.017	41.986	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	264	ILE	0	0.052	0.033	40.123	0.159	0.159	0.000	0.000	0.000	0.000
213	A	265	SER	0	-0.004	0.000	40.627	-0.054	-0.054	0.000	0.000	0.000	0.000
214	A	266	TYR	0	-0.028	-0.008	37.398	0.082	0.082	0.000	0.000	0.000	0.000
215	A	267	SER	0	0.014	-0.004	40.232	-0.124	-0.124	0.000	0.000	0.000	0.000
216	A	268	ASP	-1	-0.915	-0.951	41.008	-7.380	-7.380	0.000	0.000	0.000	0.000
217	A	269	LYS	1	0.872	0.931	39.524	7.882	7.882	0.000	0.000	0.000	0.000
218	A	270	GLU	-1	-0.770	-0.853	41.793	-6.711	-6.711	0.000	0.000	0.000	0.000
219	A	271	PHE	0	0.004	-0.007	38.345	-0.257	-0.257	0.000	0.000	0.000	0.000
220	A	272	THR	0	-0.081	-0.045	43.648	0.282	0.282	0.000	0.000	0.000	0.000
221	A	273	ILE	0	0.051	0.039	44.524	-0.165	-0.165	0.000	0.000	0.000	0.000
222	A	274	LYS	1	0.825	0.904	44.706	7.354	7.354	0.000	0.000	0.000	0.000
223	A	275	PRO	0	0.074	0.037	47.377	-0.159	-0.159	0.000	0.000	0.000	0.000
224	A	276	LEU	0	-0.019	0.002	48.000	0.041	0.041	0.000	0.000	0.000	0.000
225	A	277	ASP	-1	-0.777	-0.884	50.195	-5.670	-5.670	0.000	0.000	0.000	0.000
226	A	278	LYS	1	0.867	0.914	51.840	6.169	6.169	0.000	0.000	0.000	0.000
227	A	279	LYS	1	0.858	0.923	55.852	5.639	5.639	0.000	0.000	0.000	0.000
228	A	280	ILE	0	0.008	0.019	53.087	0.039	0.039	0.000	0.000	0.000	0.000
229	A	281	ASP	-1	-0.881	-0.934	54.132	-5.799	-5.799	0.000	0.000	0.000	0.000
230	A	282	VAL	0	-0.059	-0.037	50.352	-0.143	-0.143	0.000	0.000	0.000	0.000
231	A	283	PHE	0	0.025	0.013	47.863	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	284	LYS	1	0.918	0.944	48.081	6.404	6.404	0.000	0.000	0.000	0.000
233	A	285	PHE	0	-0.011	-0.002	42.417	0.121	0.121	0.000	0.000	0.000	0.000
234	A	286	ASN	0	-0.036	-0.019	44.795	-0.187	-0.187	0.000	0.000	0.000	0.000
235	A	287	SER	0	0.063	0.022	39.531	0.044	0.044	0.000	0.000	0.000	0.000
236	A	288	SER	0	0.060	0.035	41.016	-0.184	-0.184	0.000	0.000	0.000	0.000
237	A	289	LYS	1	0.886	0.937	35.385	8.519	8.519	0.000	0.000	0.000	0.000
238	A	290	LEU	0	0.065	0.029	33.769	-0.166	-0.166	0.000	0.000	0.000	0.000
239	A	291	ARG	1	0.806	0.875	31.120	8.989	8.989	0.000	0.000	0.000	0.000
240	A	292	VAL	0	0.062	0.039	32.252	-0.271	-0.271	0.000	0.000	0.000	0.000
241	A	293	ASN	0	0.022	0.008	34.898	-0.096	-0.096	0.000	0.000	0.000	0.000
242	A	294	LYS	1	0.964	0.968	29.782	10.182	10.182	0.000	0.000	0.000	0.000
243	A	295	LEU	0	-0.029	0.012	30.101	-0.320	-0.320	0.000	0.000	0.000	0.000
244	A	296	ILE	0	0.065	0.031	32.257	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	297	LEU	0	0.009	0.009	33.613	0.017	0.017	0.000	0.000	0.000	0.000
246	A	298	GLN	0	-0.052	-0.030	27.677	-0.408	-0.408	0.000	0.000	0.000	0.000
247	A	299	LEU	0	0.024	0.022	31.451	-0.121	-0.121	0.000	0.000	0.000	0.000
248	A	300	CYS	0	-0.021	-0.008	33.542	0.191	0.191	0.000	0.000	0.000	0.000
249	A	301	ILE	0	-0.025	-0.007	31.560	0.052	0.052	0.000	0.000	0.000	0.000
250	A	302	GLY	0	0.023	0.009	31.362	0.010	0.010	0.000	0.000	0.000	0.000
251	A	303	ASN	0	-0.008	-0.021	32.070	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	304	HIS	0	-0.024	0.004	35.282	0.349	0.349	0.000	0.000	0.000	0.000
253	A	305	ASP	-1	-0.826	-0.910	32.429	-9.688	-9.688	0.000	0.000	0.000	0.000
254	A	306	LEU	0	-0.053	-0.023	30.469	0.023	0.023	0.000	0.000	0.000	0.000
255	A	307	PHE	0	0.024	0.017	34.393	0.135	0.135	0.000	0.000	0.000	0.000
256	A	308	MET	0	-0.010	-0.006	37.226	0.271	0.271	0.000	0.000	0.000	0.000
257	A	309	ARG	1	0.853	0.915	28.826	10.513	10.513	0.000	0.000	0.000	0.000
258	A	310	ARG	1	0.776	0.885	35.148	8.947	8.947	0.000	0.000	0.000	0.000
259	A	311	ARG	1	0.766	0.862	38.338	7.901	7.901	0.000	0.000	0.000	0.000
260	A	312	LYS	1	0.884	0.953	38.707	8.219	8.219	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:LYS)