FMO DATABASE

FMODB ID: 97Q42

Calculation Name: 4LKR-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EDM4

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2840591.802525
FMO2-HF: Nuclear repulsion	2750193.492333
FMO2-HF: Total energy	-90398.310192
FMO2-MP2: Total energy	-90657.905197

3D Structure Molmil

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:THR)

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

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.
-155.035	-138.702	12.089	-13.133	-15.286	-0.102

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.913

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	HIS	1	0.792	0.880	3.195	58.411	61.958	-0.004	-1.726	-1.817	0.001
4	A	5	ILE	0	0.050	0.042	2.674	5.729	7.630	0.699	-0.936	-1.665	0.008
5	A	6	ASN	0	-0.015	-0.021	2.128	-23.316	-21.193	2.538	-2.441	-2.220	-0.037
6	A	7	ALA	0	0.060	0.058	4.692	4.031	4.123	-0.001	-0.006	-0.084	0.000
7	A	8	GLN	0	-0.016	-0.020	5.074	-6.013	-5.962	-0.001	0.000	-0.049	0.000
74	A	75	GLU	-1	-0.773	-0.904	2.328	-82.718	-79.701	4.487	-4.298	-3.205	-0.042
75	A	76	LEU	0	0.025	0.006	4.975	-1.536	-1.404	-0.001	-0.006	-0.125	0.000
78	A	79	PHE	0	-0.070	-0.042	2.376	-16.791	-13.100	3.461	-2.821	-4.331	-0.036
79	A	80	PHE	0	-0.028	-0.011	2.682	-2.511	-0.732	0.911	-0.899	-1.790	0.004
8	A	9	PRO	0	-0.009	-0.022	5.267	0.808	0.808	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.015	0.013	6.734	1.104	1.104	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.829	-0.904	8.990	-22.822	-22.822	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.001	0.009	6.626	1.227	1.227	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.008	0.005	11.643	0.594	0.594	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.841	-0.919	13.760	-17.471	-17.471	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.001	0.005	15.506	0.223	0.223	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.007	-0.008	11.406	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.031	0.019	14.837	0.350	0.350	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.027	-0.029	10.819	-0.897	-0.897	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.009	0.032	16.124	0.665	0.665	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.077	0.023	16.332	-0.920	-0.920	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.866	-0.942	16.654	-15.054	-15.054	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.037	0.006	14.182	0.156	0.156	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.010	-0.007	16.173	0.097	0.097	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.961	0.983	19.482	12.568	12.568	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.004	0.008	15.683	0.338	0.338	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.863	0.925	17.706	13.599	13.599	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.020	0.010	18.841	0.397	0.397	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.001	-0.006	20.159	0.454	0.454	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.006	-0.012	18.050	0.311	0.311	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.867	-0.927	20.171	-12.540	-12.540	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.076	-0.032	23.223	0.576	0.576	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.050	-0.053	23.861	0.254	0.254	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.081	-0.024	18.845	0.031	0.031	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.023	-0.010	22.951	0.389	0.389	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.913	-0.970	22.181	-12.126	-12.126	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.024	-0.007	18.654	-0.612	-0.612	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.012	-0.004	14.946	0.302	0.302	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.856	-0.920	12.561	-19.073	-19.073	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.036	-0.016	9.646	-0.272	-0.272	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.002	-0.009	6.801	-4.538	-4.538	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.021	0.002	8.585	0.390	0.390	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.027	-0.004	5.444	1.646	1.646	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.899	0.943	8.750	28.083	28.083	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.035	0.023	11.862	0.675	0.675	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.046	0.001	9.636	2.020	2.020	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.021	-0.014	10.223	-1.654	-1.654	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.005	-0.010	11.022	0.427	0.427	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.012	-0.009	11.901	-0.456	-0.456	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.013	-0.026	12.647	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.047	0.044	15.203	0.285	0.285	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.035	-0.016	18.934	-0.366	-0.366	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.053	0.027	22.005	0.136	0.136	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.003	-0.009	24.657	0.018	0.018	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.015	0.016	26.783	0.174	0.174	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.032	-0.022	23.176	-0.577	-0.577	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.865	0.934	13.339	18.414	18.414	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.007	-0.010	18.037	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.031	-0.004	13.201	-0.274	-0.274	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.013	0.007	15.002	0.391	0.391	0.000	0.000	0.000	0.000
59	A	60	MET	0	-0.009	-0.010	7.450	-1.054	-1.054	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.020	0.028	13.194	0.572	0.572	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.020	-0.010	11.854	-1.228	-1.228	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.020	0.013	13.271	-0.635	-0.635	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.019	-0.013	15.383	0.826	0.826	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.063	0.035	17.060	-0.545	-0.545	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.029	0.019	16.372	-1.393	-1.393	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.025	-0.029	14.221	-1.049	-1.049	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.061	-0.025	12.204	-2.162	-2.162	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.013	0.022	11.388	-1.942	-1.942	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.034	-0.014	11.873	-1.422	-1.422	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.053	-0.004	6.378	-2.044	-2.044	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.007	-0.017	7.110	-4.720	-4.720	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.068	0.030	7.733	-1.288	-1.288	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.001	0.005	6.599	1.513	1.513	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.005	0.005	7.353	0.680	0.680	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.106	-0.065	6.464	1.813	1.813	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.024	0.035	7.299	2.651	2.651	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.050	-0.018	10.111	2.222	2.222	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.839	0.900	12.102	18.279	18.279	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.781	0.876	15.490	14.331	14.331	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.002	0.002	11.982	-0.735	-0.735	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.003	-0.003	16.233	0.677	0.677	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.777	0.881	18.526	14.026	14.026	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.008	-0.008	19.476	0.692	0.692	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.017	-0.007	21.505	-0.375	-0.375	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.036	-0.027	23.258	0.291	0.291	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.050	-0.018	25.993	-0.392	-0.392	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.080	0.044	28.715	0.239	0.239	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.013	-0.008	31.852	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.020	-0.035	33.810	0.048	0.048	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.026	-0.019	36.140	0.337	0.337	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.024	0.006	38.993	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.031	-0.005	38.618	0.083	0.083	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.038	-0.014	34.963	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.798	-0.905	38.318	-7.227	-7.227	0.000	0.000	0.000	0.000
99	A	100	MET	0	0.008	0.004	35.408	-0.260	-0.260	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.822	0.915	35.515	7.356	7.356	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.817	-0.874	35.041	-8.143	-8.143	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.028	-0.021	29.330	-0.269	-0.269	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.012	-0.009	29.755	0.183	0.183	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.010	-0.005	28.371	-0.453	-0.453	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.055	0.020	25.955	0.290	0.290	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.026	0.027	27.037	-0.294	-0.294	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.022	-0.021	27.222	-0.263	-0.263	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.005	0.015	24.448	0.151	0.151	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.007	0.014	26.060	-0.164	-0.164	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.021	-0.038	22.625	-0.436	-0.436	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.793	-0.884	25.072	-11.686	-11.686	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.011	0.003	20.441	-0.332	-0.332	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.039	-0.026	22.010	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.063	-0.048	17.303	-0.278	-0.278	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.042	-0.005	19.140	-1.099	-1.099	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.057	0.035	20.802	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.921	0.962	18.356	16.298	16.298	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.881	0.946	12.724	19.976	19.976	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.000	-0.012	19.280	-0.202	-0.202	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.032	-0.031	22.100	0.608	0.608	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.023	-0.006	23.883	0.449	0.449	0.000	0.000	0.000	0.000
122	A	123	TYR	0	-0.020	0.000	25.809	0.621	0.621	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.027	0.013	26.164	-0.645	-0.645	0.000	0.000	0.000	0.000
124	A	125	MET	0	-0.058	-0.020	25.449	0.254	0.254	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.009	0.010	26.270	-0.204	-0.204	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.015	-0.005	22.226	-0.393	-0.393	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.053	-0.041	24.457	0.405	0.405	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.045	0.027	23.921	-0.527	-0.527	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.001	-0.006	22.563	0.146	0.146	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.028	0.007	24.859	0.112	0.112	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.018	0.010	25.671	0.223	0.223	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.020	0.010	21.888	0.245	0.245	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.009	0.012	26.391	0.186	0.186	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.011	0.010	28.638	0.230	0.230	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.834	0.934	26.311	11.355	11.355	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.059	0.026	27.573	0.220	0.220	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.017	-0.002	29.634	0.271	0.271	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.058	-0.040	33.090	0.332	0.332	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.843	0.917	30.218	9.469	9.469	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.006	0.006	32.764	0.107	0.107	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.029	-0.013	34.184	0.297	0.297	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.917	-0.958	35.271	-8.422	-8.422	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.802	0.900	31.251	9.429	9.429	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.019	0.006	36.846	0.077	0.077	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.051	-0.026	32.372	0.044	0.044	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.048	-0.031	36.379	0.120	0.120	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.005	0.005	32.411	-0.241	-0.241	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.827	0.917	34.020	8.208	8.208	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.004	0.002	32.091	-0.323	-0.323	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.033	0.009	32.129	0.308	0.308	0.000	0.000	0.000	0.000
151	A	152	ASN	0	-0.022	-0.012	30.672	-0.471	-0.471	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.033	0.015	26.309	0.189	0.189	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.026	0.003	27.687	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.028	-0.031	22.545	-0.068	-0.068	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.049	0.033	24.471	-0.118	-0.118	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.850	-0.943	20.766	-14.857	-14.857	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.098	-0.038	22.991	-0.351	-0.351	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.013	-0.005	25.070	0.311	0.311	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.065	-0.036	26.777	0.232	0.232	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.822	-0.920	29.556	-10.147	-10.147	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.070	-0.033	30.642	0.233	0.233	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.888	-0.939	33.588	-8.242	-8.242	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.951	-0.980	35.574	-7.748	-7.748	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.806	-0.865	38.241	-7.640	-7.640	0.000	0.000	0.000	0.000
165	A	166	MET	0	0.022	0.025	31.519	-0.124	-0.124	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.006	-0.010	33.256	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.033	0.007	36.262	0.031	0.031	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.033	-0.013	36.156	0.107	0.107	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.028	-0.013	31.485	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.880	-0.946	35.659	-7.418	-7.418	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.734	0.814	38.888	7.775	7.775	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.059	-0.021	34.546	0.092	0.092	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.017	-0.004	37.054	-0.127	-0.127	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.065	-0.017	31.715	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.020	0.016	32.672	0.147	0.147	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.045	0.014	31.635	0.147	0.147	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.016	0.007	28.256	-0.222	-0.222	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.687	-0.835	23.087	-13.059	-13.059	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.004	0.023	21.196	0.104	0.104	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.829	-0.935	17.670	-15.408	-15.408	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.029	-0.009	19.249	-0.641	-0.641	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.057	0.020	20.970	-0.304	-0.304	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.020	0.026	17.779	-0.202	-0.202	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.004	-0.019	16.270	-0.847	-0.847	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.012	-0.028	17.571	-0.491	-0.491	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.042	0.019	19.436	0.115	0.115	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.110	-0.048	11.757	-0.420	-0.420	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.007	-0.001	15.864	-0.398	-0.398	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.006	0.005	17.459	0.574	0.574	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.006	0.015	15.292	-0.720	-0.720	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.045	-0.030	11.855	-1.724	-1.724	0.000	0.000	0.000	0.000
192	A	193	GLY	0	-0.004	0.022	15.373	-0.235	-0.235	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.067	-0.018	13.878	0.101	0.101	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.826	-0.907	17.284	-12.554	-12.554	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.015	-0.027	18.195	-0.789	-0.789	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.016	0.003	20.179	0.707	0.707	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.013	0.013	21.157	-0.681	-0.681	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.005	0.016	23.130	0.564	0.564	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.035	-0.017	24.456	-0.503	-0.503	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.010	-0.002	26.791	0.396	0.396	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.042	0.018	29.342	-0.263	-0.263	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.120	-0.065	29.306	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.852	-0.906	31.394	-9.250	-9.250	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.029	0.003	34.325	-0.183	-0.183	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.088	-0.025	33.516	0.048	0.048	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.048	-0.003	36.876	0.094	0.094	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.008	-0.014	40.491	0.127	0.127	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.008	0.004	39.668	0.142	0.142	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.996	-0.998	40.047	-7.463	-7.463	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.951	-0.974	38.771	-7.628	-7.628	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.044	0.024	36.759	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.004	-0.028	38.565	-0.174	-0.174	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.033	-0.038	35.380	-0.188	-0.188	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.007	0.000	34.971	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.749	-0.834	36.270	-7.764	-7.764	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.908	0.955	31.807	8.609	8.609	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.026	-0.017	30.987	-0.112	-0.112	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.000	0.003	31.718	-0.227	-0.227	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.021	-0.003	32.207	-0.095	-0.095	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.019	-0.017	23.743	-0.314	-0.314	0.000	0.000	0.000	0.000
221	A	222	ASN	0	0.001	0.008	28.013	-0.475	-0.475	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.016	0.003	29.307	-0.130	-0.130	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.028	0.014	24.608	-0.157	-0.157	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.045	-0.017	23.106	-0.420	-0.420	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.791	-0.884	25.374	-9.619	-9.619	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.016	0.008	27.716	-0.094	-0.094	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.002	0.009	22.347	-0.141	-0.141	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.017	-0.010	22.141	-0.377	-0.377	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.839	-0.937	24.346	-9.612	-9.612	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.059	-0.043	24.603	0.258	0.258	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.044	-0.029	20.824	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.034	-0.001	21.453	-0.373	-0.373	0.000	0.000	0.000	0.000
233	A	234	ASN	-1	-0.848	-0.886	22.344	-10.248	-10.248	0.000	0.000	0.000	0.000

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