FMO DATABASE

FMODB ID: LQ5M9

Calculation Name: 2HQB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K8W3

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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3963553.396319
FMO2-HF: Nuclear repulsion	3852678.70983
FMO2-HF: Total energy	-110874.686489
FMO2-MP2: Total energy	-111202.373762

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-409.893	-406.519	5.592	-4.618	-4.349	-0.055

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.886

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	2	VAL	0	0.012	0.012	3.824	0.983	1.906	-0.015	-0.353	-0.556	-0.001
33	A	32	VAL	0	-0.060	-0.026	3.169	-7.008	-6.635	0.059	-0.156	-0.276	-0.001
60	A	59	ASN	0	-0.006	-0.019	2.081	-30.452	-28.782	5.545	-3.991	-3.224	-0.053
61	A	60	LEU	0	-0.024	0.008	4.469	2.169	2.311	-0.001	-0.013	-0.128	0.000
236	A	235	PHE	0	-0.003	0.001	3.421	-0.796	-0.595	0.005	-0.068	-0.138	0.000
237	A	236	GLN	0	-0.021	-0.007	4.135	-0.925	-0.860	-0.001	-0.037	-0.027	0.000
4	A	3	GLY	0	0.032	0.023	6.158	3.481	3.481	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.035	-0.008	9.696	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.037	-0.014	12.770	1.113	1.113	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.026	0.008	15.977	0.110	0.110	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.919	-0.951	19.160	-12.293	-12.293	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.842	-0.925	22.925	-12.086	-12.086	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.060	-0.032	26.180	0.462	0.462	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.059	-0.050	24.766	-0.257	-0.257	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.847	-0.909	26.947	-10.078	-10.078	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.873	-0.934	26.444	-11.392	-11.392	0.000	0.000	0.000	0.000
14	A	13	GLN	0	-0.035	0.001	21.777	-0.831	-0.831	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.053	0.015	24.174	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.023	-0.024	23.384	-0.665	-0.665	0.000	0.000	0.000	0.000
17	A	16	ASN	0	0.076	0.027	20.484	-0.951	-0.951	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.848	0.924	20.141	11.954	11.954	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.877	0.922	20.053	13.191	13.191	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.026	0.014	16.389	-0.741	-0.741	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.076	-0.051	15.530	-1.275	-1.275	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.821	-0.893	16.124	-14.995	-14.995	0.000	0.000	0.000	0.000
23	A	22	GLY	0	0.054	0.025	15.131	-0.580	-0.580	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.042	-0.013	10.093	-1.510	-1.510	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.032	-0.025	11.730	-1.699	-1.699	0.000	0.000	0.000	0.000
26	A	25	ASN	0	0.026	0.005	13.436	-0.388	-0.388	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.047	-0.018	7.450	-1.094	-1.094	0.000	0.000	0.000	0.000
28	A	27	HIS	0	-0.086	-0.054	8.712	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.025	0.015	10.117	0.662	0.662	0.000	0.000	0.000	0.000
30	A	29	ASN	0	-0.064	-0.052	12.108	0.730	0.730	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.066	-0.027	6.715	0.146	0.146	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.942	-0.962	7.384	-28.672	-28.672	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.875	-0.925	5.761	-27.784	-27.784	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.038	-0.026	6.649	-5.349	-5.349	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.023	-0.010	9.391	2.374	2.374	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.003	-0.002	11.890	-0.658	-0.658	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.915	-0.960	14.733	-18.559	-18.559	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.850	-0.925	17.159	-14.419	-14.419	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.037	0.029	20.596	0.167	0.167	0.000	0.000	0.000	0.000
41	A	40	VAL	0	-0.068	-0.040	18.593	0.585	0.585	0.000	0.000	0.000	0.000
42	A	41	ASN	0	-0.020	-0.032	21.941	-0.423	-0.423	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.021	-0.025	23.780	0.625	0.625	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.768	-0.847	22.644	-13.530	-13.530	0.000	0.000	0.000	0.000
45	A	44	GLN	0	-0.009	0.010	22.431	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.805	0.914	22.437	11.980	11.980	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.104	0.054	18.730	-0.597	-0.597	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.023	0.000	18.032	-0.740	-0.740	0.000	0.000	0.000	0.000
49	A	48	ARG	1	0.777	0.888	18.863	12.482	12.482	0.000	0.000	0.000	0.000
50	A	49	ARG	1	0.891	0.931	16.893	15.548	15.548	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.030	0.019	13.383	-1.129	-1.129	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.829	0.921	13.388	14.655	14.655	0.000	0.000	0.000	0.000
53	A	52	GLU	-1	-0.790	-0.882	14.088	-17.649	-17.649	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.012	0.012	10.744	-1.118	-1.118	0.000	0.000	0.000	0.000
55	A	54	VAL	0	0.005	0.012	9.290	-2.514	-2.514	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.979	-0.985	10.033	-21.661	-21.661	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.076	-0.037	11.231	0.238	0.238	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.029	-0.013	7.578	-1.054	-1.054	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.025	-0.019	5.355	-9.369	-9.369	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.010	0.004	5.995	0.873	0.873	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.057	0.018	8.076	1.401	1.401	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.013	-0.005	11.875	0.341	0.341	0.000	0.000	0.000	0.000
65	A	64	HIS	0	0.013	0.027	15.665	-0.458	-0.458	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.058	0.016	18.048	0.789	0.789	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.078	0.042	20.614	-0.724	-0.724	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.008	-0.002	22.513	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.001	-0.005	17.505	-0.292	-0.292	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.010	0.016	18.648	-0.715	-0.715	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.918	-0.934	19.873	-12.738	-12.738	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.017	-0.023	19.496	0.004	0.004	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.037	0.010	14.434	-0.575	-0.575	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.002	-0.007	17.760	-0.416	-0.416	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.093	-0.071	20.386	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	75	ILE	0	-0.065	-0.028	16.494	0.179	0.179	0.000	0.000	0.000	0.000
77	A	76	HIS	0	0.014	-0.002	15.191	0.378	0.378	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.034	-0.014	15.466	-1.103	-1.103	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.111	-0.048	17.312	0.907	0.907	0.000	0.000	0.000	0.000
80	A	79	TYR	0	0.029	0.010	11.988	0.656	0.656	0.000	0.000	0.000	0.000
81	A	80	PRO	0	0.001	0.004	12.079	-1.269	-1.269	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.948	-0.976	8.824	-29.062	-29.062	0.000	0.000	0.000	0.000
83	A	82	VAL	0	-0.046	-0.013	7.359	-5.862	-5.862	0.000	0.000	0.000	0.000
84	A	83	HIS	0	-0.023	-0.016	7.622	2.229	2.229	0.000	0.000	0.000	0.000
85	A	84	PHE	0	-0.020	-0.011	8.964	-1.506	-1.506	0.000	0.000	0.000	0.000
86	A	85	VAL	0	0.019	0.003	10.142	1.045	1.045	0.000	0.000	0.000	0.000
87	A	86	SER	0	0.007	0.004	12.878	0.083	0.083	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.060	0.023	15.606	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	88	ASN	0	0.006	-0.018	18.649	0.318	0.318	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.006	0.018	21.016	0.553	0.553	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-1.007	-1.002	21.885	-11.654	-11.654	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.009	-0.008	17.721	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.928	0.955	20.842	12.794	12.794	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.001	-0.006	18.611	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.934	-0.962	15.647	-18.092	-18.092	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.013	-0.012	11.676	1.180	1.180	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.002	0.004	12.487	-0.963	-0.963	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.016	-0.002	13.468	0.388	0.388	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.020	0.006	15.218	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.004	0.007	13.773	0.143	0.143	0.000	0.000	0.000	0.000
101	A	100	HIS	1	0.833	0.920	18.120	14.133	14.133	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.041	0.013	19.948	-0.376	-0.376	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.903	-0.950	23.743	-11.016	-11.016	0.000	0.000	0.000	0.000
104	A	103	GLY	0	0.022	0.016	27.110	0.141	0.141	0.000	0.000	0.000	0.000
105	A	104	TYR	0	-0.062	-0.058	29.899	0.182	0.182	0.000	0.000	0.000	0.000
106	A	105	ALA	0	0.013	0.009	30.568	0.296	0.296	0.000	0.000	0.000	0.000
107	A	106	MET	0	0.005	0.008	28.622	0.178	0.178	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.046	0.029	31.954	0.198	0.198	0.000	0.000	0.000	0.000
109	A	108	TYR	0	0.013	0.007	34.795	0.307	0.307	0.000	0.000	0.000	0.000
110	A	109	PHE	0	-0.013	-0.030	33.076	0.262	0.262	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.062	0.029	35.727	0.138	0.138	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.002	0.000	36.959	0.195	0.195	0.000	0.000	0.000	0.000
113	A	112	MET	0	-0.060	-0.018	39.776	0.161	0.161	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.007	0.001	38.281	0.204	0.204	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.017	0.003	40.936	0.189	0.189	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.000	-0.004	42.578	0.176	0.176	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.081	-0.050	44.138	0.170	0.170	0.000	0.000	0.000	0.000
118	A	117	MET	0	-0.025	0.002	44.018	0.122	0.122	0.000	0.000	0.000	0.000
119	A	118	SER	0	-0.056	-0.048	46.762	0.086	0.086	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.936	-0.966	48.895	-5.823	-5.823	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.136	-0.094	52.078	0.171	0.171	0.000	0.000	0.000	0.000
122	A	121	HIS	1	0.800	0.907	50.479	6.170	6.170	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.836	0.951	49.725	5.959	5.959	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.044	0.027	44.183	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.001	0.002	44.332	0.063	0.063	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.045	-0.019	38.454	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	126	ILE	0	-0.004	-0.001	39.657	0.144	0.144	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.026	0.033	36.385	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.032	0.030	34.067	0.235	0.235	0.000	0.000	0.000	0.000
130	A	129	PHE	0	-0.014	-0.026	32.447	0.228	0.228	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.061	-0.054	36.285	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.035	-0.004	29.186	0.061	0.061	0.000	0.000	0.000	0.000
133	A	132	GLN	0	0.014	0.010	31.913	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.069	0.035	30.700	0.211	0.211	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.798	-0.880	31.362	-9.671	-9.671	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.040	-0.017	34.030	0.242	0.242	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.882	-0.951	36.952	-8.341	-8.341	0.000	0.000	0.000	0.000
138	A	137	GLY	0	0.040	0.023	36.277	0.161	0.161	0.000	0.000	0.000	0.000
139	A	138	PHE	0	0.006	0.003	37.323	0.191	0.191	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.043	-0.027	39.065	0.223	0.223	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.874	-0.917	40.314	-7.396	-7.396	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.004	-0.004	40.464	0.136	0.136	0.000	0.000	0.000	0.000
143	A	142	ALA	0	-0.008	-0.007	41.357	0.133	0.133	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.896	0.955	44.208	6.797	6.797	0.000	0.000	0.000	0.000
145	A	144	TYR	0	-0.054	-0.044	42.947	0.169	0.169	0.000	0.000	0.000	0.000
146	A	145	MET	0	-0.002	0.008	44.065	0.067	0.067	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.023	-0.016	47.028	0.149	0.149	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-1.011	-0.998	49.118	-5.925	-5.925	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.038	-0.008	47.477	0.115	0.115	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.939	-0.970	48.331	-6.104	-6.104	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.025	0.009	44.442	-0.049	-0.049	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.021	-0.019	46.490	0.019	0.019	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.008	0.013	41.395	-0.131	-0.131	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.831	0.912	42.708	6.846	6.846	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.026	0.014	38.460	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.017	0.012	38.231	0.238	0.238	0.000	0.000	0.000	0.000
157	A	156	GLY	0	-0.074	-0.038	39.576	0.018	0.018	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.914	-0.959	33.052	-9.446	-9.446	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.016	-0.008	29.830	0.328	0.328	0.000	0.000	0.000	0.000
160	A	159	THR	0	-0.030	-0.035	32.270	0.028	0.028	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.926	-0.945	34.885	-7.546	-7.546	0.000	0.000	0.000	0.000
162	A	161	ALA	0	0.042	-0.019	37.955	0.116	0.116	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.967	-0.959	39.616	-6.894	-6.894	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.948	0.978	42.161	7.499	7.499	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.029	-0.020	39.579	0.094	0.094	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.020	-0.006	41.666	0.090	0.090	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.962	-0.977	44.356	-6.529	-6.529	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.035	-0.027	42.606	0.119	0.119	0.000	0.000	0.000	0.000
169	A	168	PHE	0	0.022	0.016	43.916	0.035	0.035	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.018	-0.014	45.767	0.250	0.250	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.970	-0.996	48.731	-6.328	-6.328	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.006	0.005	45.354	0.124	0.124	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.010	0.005	49.209	0.021	0.021	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.816	0.908	50.901	6.004	6.004	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.951	-0.970	51.969	-5.825	-5.825	0.000	0.000	0.000	0.000
176	A	175	GLN	0	-0.075	-0.049	53.574	0.020	0.020	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.023	0.019	46.776	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.699	-0.800	48.723	-6.394	-6.394	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.034	0.002	42.682	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	179	PHE	0	0.015	-0.001	42.162	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	180	TYR	0	-0.010	-0.030	32.830	-0.144	-0.144	0.000	0.000	0.000	0.000
182	A	181	PRO	0	0.016	0.011	36.977	0.014	0.014	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.024	0.024	34.009	-0.259	-0.259	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.077	0.014	32.099	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.871	-0.935	27.424	-11.017	-11.017	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.006	-0.002	30.663	0.092	0.092	0.000	0.000	0.000	0.000
187	A	186	TYR	0	-0.041	-0.036	32.320	0.140	0.140	0.000	0.000	0.000	0.000
188	A	187	HIS	0	-0.028	-0.009	32.920	0.170	0.170	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.063	0.021	33.138	0.180	0.180	0.000	0.000	0.000	0.000
190	A	189	PRO	0	-0.008	-0.010	35.882	0.225	0.225	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.026	0.014	38.573	0.232	0.232	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.014	0.015	36.433	0.207	0.207	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.966	-0.991	39.105	-7.913	-7.913	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.026	-0.010	41.441	0.201	0.201	0.000	0.000	0.000	0.000
195	A	194	ILE	0	-0.003	-0.003	41.024	0.167	0.167	0.000	0.000	0.000	0.000
196	A	195	LYS	1	0.886	0.950	40.333	7.898	7.898	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.996	-0.988	44.448	-6.384	-6.384	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.088	-0.050	47.361	0.254	0.254	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.051	-0.009	47.821	0.145	0.145	0.000	0.000	0.000	0.000
200	A	199	ASP	-1	-0.857	-0.906	46.746	-6.447	-6.447	0.000	0.000	0.000	0.000
201	A	200	PHE	0	-0.016	-0.024	43.569	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.018	-0.002	39.145	0.006	0.006	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.043	-0.005	35.464	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	203	GLY	0	0.046	0.003	33.811	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.057	-0.047	30.146	-0.118	-0.118	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.046	0.044	25.117	-0.161	-0.161	0.000	0.000	0.000	0.000
207	A	206	GLY	0	-0.027	-0.026	26.170	-0.518	-0.518	0.000	0.000	0.000	0.000
208	A	207	ASP	-1	-0.788	-0.923	27.732	-9.817	-9.817	0.000	0.000	0.000	0.000
209	A	208	GLN	0	-0.073	-0.016	29.875	0.348	0.348	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.031	0.046	32.523	0.271	0.271	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.909	-0.969	32.682	-9.150	-9.150	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.127	-0.049	31.631	0.172	0.172	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.076	0.017	34.822	0.053	0.053	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.008	0.024	38.017	0.163	0.163	0.000	0.000	0.000	0.000
215	A	214	SER	0	-0.108	-0.050	39.789	0.285	0.285	0.000	0.000	0.000	0.000
216	A	215	THR	0	0.068	0.024	41.260	0.057	0.057	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.014	0.001	35.450	0.056	0.056	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.032	0.018	38.900	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	218	THR	0	0.001	-0.007	34.885	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	SER	0	-0.040	-0.025	31.821	0.213	0.213	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.014	0.005	30.962	0.008	0.008	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.037	-0.007	25.628	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	222	GLN	0	0.056	0.012	23.493	0.036	0.036	0.000	0.000	0.000	0.000
224	A	223	HIS	0	0.008	0.008	20.772	-0.439	-0.439	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.017	-0.022	18.036	-0.794	-0.794	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.817	-0.898	16.503	-16.255	-16.255	0.000	0.000	0.000	0.000
227	A	226	ASP	-1	-0.860	-0.936	15.344	-17.139	-17.139	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.047	-0.022	15.251	-1.196	-1.196	0.000	0.000	0.000	0.000
229	A	228	TYR	0	-0.020	-0.023	11.634	-1.487	-1.487	0.000	0.000	0.000	0.000
230	A	229	VAL	0	0.014	0.008	10.839	-2.558	-2.558	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.025	-0.007	10.762	-2.105	-2.105	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.006	-0.002	10.124	-1.072	-1.072	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.029	0.007	6.622	-2.137	-2.137	0.000	0.000	0.000	0.000
234	A	233	LYS	1	0.927	0.978	6.487	17.765	17.765	0.000	0.000	0.000	0.000
235	A	234	ARG	1	0.865	0.922	8.567	18.646	18.646	0.000	0.000	0.000	0.000
238	A	237	GLU	-1	-0.991	-1.009	5.686	-23.204	-23.204	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.042	-0.016	8.200	2.704	2.704	0.000	0.000	0.000	0.000
240	A	239	LYS	1	0.900	0.957	9.546	20.568	20.568	0.000	0.000	0.000	0.000
241	A	240	LEU	0	0.019	0.017	9.333	1.654	1.654	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.906	-0.947	11.797	-16.660	-16.660	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.013	0.009	14.169	-0.732	-0.732	0.000	0.000	0.000	0.000
244	A	243	GLY	0	-0.021	-0.011	16.071	0.922	0.922	0.000	0.000	0.000	0.000
245	A	244	ASN	0	-0.008	-0.004	18.075	-0.901	-0.901	0.000	0.000	0.000	0.000
246	A	245	LEU	0	0.006	0.012	15.632	0.473	0.473	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.027	-0.026	19.704	-0.212	-0.212	0.000	0.000	0.000	0.000
248	A	247	TYR	0	0.002	0.010	16.058	-0.581	-0.581	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.759	-0.886	22.311	-10.559	-10.559	0.000	0.000	0.000	0.000
250	A	249	PHE	0	-0.009	-0.019	24.540	-0.330	-0.330	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.027	-0.017	25.741	0.184	0.184	0.000	0.000	0.000	0.000
252	A	251	ASP	-1	-0.896	-0.945	20.830	-13.702	-13.702	0.000	0.000	0.000	0.000
253	A	252	GLY	0	-0.047	-0.018	21.011	-0.703	-0.703	0.000	0.000	0.000	0.000
254	A	253	VAL	0	-0.009	-0.004	18.319	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.004	0.011	21.742	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	255	SER	0	-0.039	-0.027	25.304	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.012	0.009	28.180	0.117	0.117	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.017	0.006	30.323	-0.312	-0.312	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-1.017	-1.000	31.579	-8.765	-8.765	0.000	0.000	0.000	0.000
260	A	259	PHE	0	0.016	-0.005	34.127	0.139	0.139	0.000	0.000	0.000	0.000
261	A	260	SER	0	0.018	0.015	37.745	0.104	0.104	0.000	0.000	0.000	0.000
262	A	261	SER	0	-0.067	-0.042	40.314	0.073	0.073	0.000	0.000	0.000	0.000
263	A	262	VAL	0	-0.034	-0.017	43.049	0.154	0.154	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.021	0.015	41.072	0.138	0.138	0.000	0.000	0.000	0.000
265	A	264	PRO	0	0.016	0.002	43.919	-0.071	-0.071	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.851	-0.942	42.839	-7.535	-7.535	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.921	-0.954	43.435	-6.563	-6.563	0.000	0.000	0.000	0.000
268	A	267	VAL	0	-0.038	-0.020	42.194	-0.063	-0.063	0.000	0.000	0.000	0.000
269	A	268	ARG	1	0.818	0.915	39.403	7.505	7.505	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.915	-0.941	39.637	-7.287	-7.287	0.000	0.000	0.000	0.000
271	A	270	GLN	0	0.018	0.010	40.486	-0.154	-0.154	0.000	0.000	0.000	0.000
272	A	271	ILE	0	0.030	0.009	36.755	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	272	THR	0	-0.035	-0.035	34.990	-0.319	-0.319	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.905	-0.946	36.058	-8.079	-8.079	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.051	-0.011	37.957	-0.078	-0.078	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.012	0.014	31.727	-0.156	-0.156	0.000	0.000	0.000	0.000
277	A	276	SER	0	-0.020	-0.012	33.016	-0.195	-0.195	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.048	-0.036	34.016	-0.064	-0.064	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.057	-0.041	30.155	0.101	0.101	0.000	0.000	0.000	0.000
280	A	279	ILE	0	-0.010	-0.006	28.653	-0.173	-0.173	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.082	-0.042	30.334	-0.327	-0.327	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.100	-0.043	32.864	0.093	0.093	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.005	0.011	32.863	0.003	0.003	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.096	-0.060	33.687	0.232	0.232	0.000	0.000	0.000	0.000
285	A	284	PHE	0	0.055	0.027	33.732	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	285	PRO	0	-0.030	-0.009	38.796	0.120	0.120	0.000	0.000	0.000	0.000
287	A	286	HIS	0	0.001	0.011	41.304	0.395	0.395	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)