FMO DATABASE

FMODB ID: QY51Y

Calculation Name: 1LIL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LIL

Chain ID: A

ChEMBL ID:

UniProt ID: P0DOY2

Base Structure: X-ray

Registration Date: 2023-06-26

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2134145.762437
FMO2-HF: Nuclear repulsion	2054132.855261
FMO2-HF: Total energy	-80012.907176
FMO2-MP2: Total energy	-80246.292443

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:2:TYR)

Summations of interaction energy for fragment #1(A:2:TYR)

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.
-30.834	-25.174	19.023	-8.334	-16.346	-0.028

Interaction energy analysis for fragmet #1(A:2:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.042

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	4	VAL	0	0.058	0.003	3.779	-1.479	-0.027	-0.009	-0.526	-0.917	0.002
4	A	5	THR	0	0.019	0.003	5.859	0.610	0.610	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.090	-0.055	9.109	-0.045	-0.045	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.034	-0.007	12.027	0.123	0.123	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.093	0.070	15.560	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.041	-0.027	18.435	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.033	-0.031	20.258	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.014	-0.015	22.860	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.051	0.005	26.570	0.023	0.023	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.005	-0.022	28.096	0.018	0.018	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.008	-0.018	31.442	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.064	0.061	31.726	0.017	0.017	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.003	0.012	28.674	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.031	-0.003	25.800	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.028	0.031	22.400	0.011	0.011	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.900	0.939	20.183	0.434	0.434	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.000	0.016	15.888	0.021	0.021	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.023	-0.002	13.708	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	23	CYS	0	0.013	0.022	9.297	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	24	SER	0	0.037	0.040	8.869	0.059	0.059	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.040	0.028	4.576	-0.012	0.015	-0.001	-0.005	-0.021	0.000
24	A	26	GLU	-1	-0.914	-0.971	2.290	-0.832	0.101	0.986	-0.524	-1.395	0.000
25	A	27	LYS	1	0.924	0.947	1.745	-9.631	-9.842	8.339	-2.310	-5.818	0.017
26	A	28	LEU	0	-0.030	0.009	4.692	-0.884	-0.737	-0.001	-0.008	-0.138	0.000
27	A	29	GLY	0	-0.027	0.005	6.624	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.913	-0.971	5.162	-0.303	-0.303	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.063	-0.007	5.960	-1.695	-1.695	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.067	-0.016	7.764	0.689	0.689	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.007	-0.007	9.297	-0.250	-0.250	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.062	-0.047	11.482	0.358	0.358	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.013	0.014	13.472	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.067	-0.024	14.124	0.229	0.229	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.019	0.030	17.837	0.028	0.028	0.000	0.000	0.000	0.000
36	A	38	GLN	0	-0.017	-0.037	20.514	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.988	1.004	22.444	0.413	0.413	0.000	0.000	0.000	0.000
38	A	40	PRO	0	-0.031	-0.034	25.991	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.021	0.036	25.287	0.022	0.022	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.022	-0.018	24.998	0.042	0.042	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.016	-0.009	24.214	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.012	0.009	19.860	0.024	0.024	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.015	0.012	21.509	0.032	0.032	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.002	0.008	18.409	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.006	-0.026	19.581	0.061	0.061	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.050	-0.031	17.417	0.080	0.080	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.075	0.061	15.914	-0.109	-0.109	0.000	0.000	0.000	0.000
48	A	50	GLN	0	-0.040	-0.019	14.642	0.143	0.143	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.746	-0.886	13.342	-1.557	-1.557	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.090	-0.061	15.507	0.148	0.148	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.917	0.988	19.040	0.788	0.788	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.951	1.007	20.002	0.510	0.510	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.011	0.002	21.352	0.023	0.023	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.027	-0.014	23.672	0.016	0.016	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.028	-0.008	27.482	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.027	-0.008	24.694	0.028	0.028	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.006	0.004	27.807	0.007	0.007	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.925	-0.986	26.655	-0.481	-0.481	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.857	0.928	27.869	0.388	0.388	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.016	0.009	22.850	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.062	-0.001	22.097	0.013	0.013	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.014	0.005	17.785	0.007	0.007	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.035	-0.035	16.434	0.049	0.049	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.085	0.045	12.322	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.025	0.008	14.246	0.062	0.062	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.015	0.009	12.593	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	69	ASN	0	-0.007	0.007	7.398	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.071	-0.045	9.296	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.078	0.042	10.406	0.091	0.091	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.067	-0.044	12.320	0.040	0.040	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.021	-0.001	15.678	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.051	-0.021	18.165	0.063	0.063	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.004	-0.012	21.837	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.014	-0.016	24.854	0.037	0.037	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.002	-0.008	28.487	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.053	-0.037	26.862	0.006	0.006	0.000	0.000	0.000	0.000
77	A	79	GLN	0	0.044	0.017	30.055	0.008	0.008	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.080	0.037	30.667	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.062	-0.033	30.593	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.836	-0.907	27.008	-0.427	-0.427	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.906	-0.937	25.966	-0.337	-0.337	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.055	-0.033	23.040	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.867	-0.920	19.022	-0.487	-0.487	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.040	-0.048	17.882	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.030	0.017	13.860	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.082	0.026	10.162	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.068	0.035	4.669	0.676	0.790	-0.001	-0.001	-0.111	0.000
88	A	91	TRP	0	-0.066	-0.033	6.429	-0.995	-0.995	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.802	-0.899	2.305	-18.638	-17.092	6.964	-3.211	-5.298	-0.038
90	A	93	SER	0	-0.031	-0.014	4.368	-1.010	-0.857	-0.001	-0.031	-0.121	0.000
91	A	94	ASN	0	-0.099	-0.059	2.957	3.102	3.445	0.006	-0.095	-0.254	0.000
92	A	95	ALA	0	0.012	0.002	5.879	0.952	0.952	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.056	-0.014	3.452	-0.596	0.091	0.015	-0.296	-0.405	-0.002
94	A	96	VAL	0	0.014	0.010	4.968	-1.513	-1.412	-0.001	-0.004	-0.096	0.000
95	A	97	VAL	0	-0.017	0.013	1.843	0.953	1.247	2.728	-1.321	-1.702	-0.007
96	A	98	PHE	0	-0.039	-0.043	5.280	0.294	0.368	-0.001	-0.002	-0.070	0.000
97	A	99	GLY	0	0.053	0.027	8.362	0.222	0.222	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.043	0.012	9.919	0.111	0.111	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.007	-0.006	12.622	0.137	0.137	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.041	-0.053	15.680	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.841	0.924	18.336	0.425	0.425	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.007	0.015	21.786	0.043	0.043	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.044	-0.041	23.587	0.013	0.013	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.008	0.013	27.218	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.056	-0.037	30.053	0.011	0.011	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.036	0.010	32.126	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.075	-0.044	34.186	0.022	0.022	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.021	0.020	33.481	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.978	1.004	26.986	0.189	0.189	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.057	-0.043	30.456	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.037	0.005	27.793	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.044	-0.010	25.338	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	SER	0	0.022	0.037	28.549	0.016	0.016	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.012	0.001	25.824	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.034	-0.016	28.923	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.044	-0.026	26.333	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.010	-0.009	29.530	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.008	0.007	30.414	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.015	0.022	31.131	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.049	0.013	33.653	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.036	0.004	37.304	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.901	-0.954	39.705	0.069	0.069	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.895	-0.934	33.017	0.113	0.113	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.055	-0.007	34.351	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.025	0.008	37.649	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.074	-0.027	38.189	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.026	-0.021	37.076	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.878	0.964	33.259	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.012	-0.036	30.879	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.041	-0.015	27.800	0.018	0.018	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.059	-0.016	26.052	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.072	0.028	26.998	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	CYS	0	-0.088	-0.039	21.877	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.008	0.008	26.570	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.009	0.003	23.659	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.014	-0.045	27.906	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.862	-0.938	30.606	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.005	0.005	25.533	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.021	-0.013	29.023	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.097	0.044	25.600	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.001	0.011	25.949	0.014	0.014	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.024	-0.016	20.629	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.006	0.014	20.819	0.015	0.015	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.036	0.016	14.707	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.027	-0.001	17.559	0.022	0.022	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.011	0.011	15.785	0.023	0.023	0.000	0.000	0.000	0.000
147	A	148	TRP	0	0.037	-0.013	16.984	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.927	0.931	16.179	-0.265	-0.265	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.013	-0.016	19.427	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.765	-0.891	21.531	0.352	0.352	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.020	0.000	20.625	0.023	0.023	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.055	0.001	17.401	0.053	0.053	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.024	0.030	13.251	-0.076	-0.076	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.018	-0.008	15.750	0.056	0.056	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.944	0.972	9.311	-1.186	-1.186	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.010	-0.014	14.972	0.077	0.077	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.080	0.049	18.263	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.083	-0.026	16.595	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.910	-0.966	19.348	0.120	0.120	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.049	-0.031	18.901	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.037	-0.024	21.609	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.014	-0.014	21.965	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.031	-0.011	22.934	0.019	0.019	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.017	-0.001	25.917	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.911	0.971	29.472	0.145	0.145	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.042	0.019	32.214	0.010	0.010	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.011	-0.019	34.660	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.002	-0.006	36.602	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.012	-0.025	35.399	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.944	1.014	32.449	0.084	0.084	0.000	0.000	0.000	0.000
171	A	173	TYR	0	-0.052	-0.026	27.770	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.009	0.004	29.584	0.011	0.011	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.050	0.030	24.917	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.029	-0.008	25.640	0.018	0.018	0.000	0.000	0.000	0.000
175	A	177	SER	0	0.064	0.059	21.192	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	TYR	0	0.016	0.019	23.323	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.026	0.030	21.188	0.014	0.014	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.033	0.029	23.821	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.038	-0.006	24.564	0.033	0.033	0.000	0.000	0.000	0.000
180	A	182	THR	0	0.061	0.024	26.674	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.061	0.025	29.852	0.017	0.017	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.863	-0.938	31.628	0.193	0.193	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.008	-0.014	24.324	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	TRP	0	0.040	0.018	28.460	0.010	0.010	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.921	0.964	29.612	-0.153	-0.153	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.062	-0.001	28.151	0.004	0.004	0.000	0.000	0.000	0.000
187	A	189	HIS	1	0.821	0.911	23.236	-0.346	-0.346	0.000	0.000	0.000	0.000
188	A	190	ARG	1	0.956	0.972	28.074	-0.226	-0.226	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.083	-0.062	26.899	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	192	TYR	0	0.017	0.022	23.234	0.031	0.031	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.029	0.024	21.751	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	195	GLN	0	-0.017	-0.005	17.571	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.019	-0.004	19.571	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	197	THR	0	0.016	0.012	17.344	0.022	0.022	0.000	0.000	0.000	0.000
195	A	198	HIS	0	-0.044	-0.044	19.767	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.757	-0.870	20.777	-0.317	-0.317	0.000	0.000	0.000	0.000
197	A	200	GLY	0	-0.027	-0.013	21.280	0.021	0.021	0.000	0.000	0.000	0.000
198	A	203	SER	0	-0.035	-0.020	22.577	0.016	0.016	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.009	0.000	19.814	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.040	-0.024	22.559	0.015	0.015	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.864	-0.953	21.271	0.179	0.179	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.912	0.992	24.556	-0.037	-0.037	0.000	0.000	0.000	0.000
203	A	208	THR	0	0.040	-0.015	25.924	0.021	0.021	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.039	-0.003	28.260	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.009	-0.001	29.334	0.018	0.018	0.000	0.000	0.000	0.000
206	A	211	PRO	0	-0.052	-0.028	30.681	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	212	THR	0	0.016	-0.003	33.703	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.885	-0.943	37.306	0.136	0.136	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.029	0.006	40.324	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.048	-0.024	43.293	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:TYR)