FMO DATABASE

FMODB ID: VY711

Calculation Name: 5UGJ-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UGJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9K1F1

Base Structure: X-ray

Registration Date: 2025-10-06

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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3038442.005318
FMO2-HF: Nuclear repulsion	2941175.351861
FMO2-HF: Total energy	-97266.653457
FMO2-MP2: Total energy	-97552.126864

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-163.374	-156.776	2.828	-4.135	-5.291	-0.04

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.890

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	5	LYS	1	0.886	0.934	3.838	41.703	42.878	-0.009	-0.355	-0.811	0.000
26	A	28	ASP	-1	-0.892	-0.941	3.486	-49.435	-48.649	0.015	-0.293	-0.507	-0.002
27	A	29	THR	0	-0.105	-0.050	2.429	-19.838	-16.575	2.588	-3.104	-2.747	-0.035
28	A	30	VAL	0	0.018	0.002	2.743	-1.077	0.315	0.235	-0.374	-1.254	-0.003
29	A	31	LEU	0	-0.016	0.000	4.278	1.205	1.187	-0.001	-0.009	0.028	0.000
4	A	6	ILE	0	0.023	0.015	5.797	4.922	4.922	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.032	0.023	8.468	0.980	0.980	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.014	-0.014	11.924	0.668	0.668	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.026	0.015	14.541	0.624	0.624	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.014	-0.004	18.328	0.154	0.154	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.036	-0.022	17.218	0.110	0.110	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.043	0.038	18.703	-0.297	-0.297	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.051	0.031	21.809	0.507	0.507	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.921	0.938	21.533	10.680	10.680	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.037	-0.010	18.848	0.307	0.307	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.095	0.053	17.600	-0.671	-0.671	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.898	0.944	16.538	12.273	12.273	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.036	0.013	16.735	-0.547	-0.547	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.010	-0.004	14.373	-0.680	-0.680	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.004	0.012	12.308	-1.748	-1.748	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.929	-0.967	11.802	-17.430	-17.430	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.032	-0.029	12.418	-0.868	-0.868	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.024	-0.014	6.977	-1.054	-1.054	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.062	-0.018	7.421	-3.539	-3.539	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.017	-0.016	9.237	-0.856	-0.856	0.000	0.000	0.000	0.000
24	A	26	HIS	0	-0.020	0.007	7.564	-1.084	-1.084	0.000	0.000	0.000	0.000
25	A	27	PRO	0	0.026	0.016	5.989	-3.353	-3.353	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.008	-0.036	7.722	-1.709	-1.709	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.030	0.003	9.259	1.862	1.862	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.010	0.001	12.721	-0.304	-0.304	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.019	0.018	15.502	0.730	0.730	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.857	-0.946	18.610	-13.013	-13.013	0.000	0.000	0.000	0.000
35	A	37	HIS	0	-0.039	-0.023	22.071	0.033	0.033	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.030	-0.034	25.618	0.046	0.046	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.042	-0.012	27.673	0.310	0.310	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.025	0.002	25.053	0.313	0.313	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.933	-0.979	27.285	-9.998	-9.998	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.038	-0.017	23.028	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.012	-0.002	22.713	-0.611	-0.611	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.019	-0.007	21.871	0.427	0.427	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.039	-0.004	21.401	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.788	-0.857	15.781	-19.105	-19.105	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.061	0.008	14.196	0.688	0.688	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.009	-0.008	15.883	0.167	0.167	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.067	-0.047	16.445	0.850	0.850	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.047	-0.023	20.157	0.503	0.503	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.037	-0.022	16.541	0.454	0.454	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.010	0.008	18.559	-0.297	-0.297	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.018	0.011	12.889	-0.418	-0.418	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.902	0.933	14.646	15.922	15.922	0.000	0.000	0.000	0.000
53	A	55	THR	0	0.011	-0.027	11.433	-0.895	-0.895	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.023	-0.006	11.366	-1.633	-1.633	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.050	-0.010	10.053	0.135	0.135	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.007	0.003	13.778	0.809	0.809	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.046	-0.020	16.982	-0.566	-0.566	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.012	0.003	18.716	1.042	1.042	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.787	-0.877	20.353	-12.435	-12.435	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.868	-0.931	20.986	-14.274	-14.274	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.009	-0.032	19.380	-0.862	-0.862	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.850	-0.906	18.993	-15.255	-15.255	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.026	0.017	18.302	-0.680	-0.680	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.023	0.018	13.993	-1.176	-1.176	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.020	-0.015	13.914	-1.829	-1.829	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.016	0.009	14.607	-0.474	-0.474	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.054	-0.025	11.439	-0.572	-0.572	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.024	-0.013	9.443	-3.987	-3.987	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.812	-0.882	5.790	-45.793	-45.793	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.038	-0.022	9.092	2.449	2.449	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.000	0.010	11.293	-0.508	-0.508	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.004	-0.005	11.731	0.657	0.657	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.754	-0.841	15.341	-13.777	-13.777	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.023	0.003	17.746	0.365	0.365	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.044	-0.034	21.634	0.735	0.735	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.926	0.948	24.164	10.811	10.811	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.033	0.020	26.682	-0.286	-0.286	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.887	-0.941	27.888	-9.773	-9.773	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.016	-0.018	25.231	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.025	0.018	22.249	-0.201	-0.201	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.011	0.007	23.737	-0.436	-0.436	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.940	0.976	25.978	11.043	11.043	0.000	0.000	0.000	0.000
83	A	85	HIS	0	-0.051	-0.050	20.318	-0.138	-0.138	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.036	0.035	21.103	-0.622	-0.622	0.000	0.000	0.000	0.000
85	A	87	GLN	0	0.015	-0.001	22.322	-0.345	-0.345	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.787	0.874	20.915	13.796	13.796	0.000	0.000	0.000	0.000
87	A	89	CYS	0	-0.039	-0.011	18.179	-0.829	-0.829	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.007	0.007	18.815	-0.518	-0.518	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.921	-0.951	21.420	-13.671	-13.671	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.795	0.888	16.786	15.924	15.924	0.000	0.000	0.000	0.000
91	A	93	GLN	0	-0.075	-0.035	16.219	-1.588	-1.588	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.014	0.034	13.302	-1.084	-1.084	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.001	0.027	12.652	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.012	-0.021	14.502	-0.559	-0.559	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.017	0.003	13.965	0.604	0.604	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.010	-0.012	17.029	0.247	0.247	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.072	0.011	20.536	0.323	0.323	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.101	-0.053	21.860	0.436	0.436	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.004	-0.001	24.545	0.191	0.191	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.002	-0.013	28.080	0.065	0.065	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.009	0.008	25.492	0.262	0.262	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.789	-0.874	31.380	-9.067	-9.067	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.880	-0.963	33.216	-9.122	-9.122	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.007	-0.007	34.141	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.013	-0.006	30.995	-0.270	-0.270	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.890	0.935	29.439	9.260	9.260	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.033	0.030	29.566	-0.316	-0.316	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.010	0.005	29.223	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.004	-0.009	24.185	-0.377	-0.377	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.028	-0.033	25.455	-0.414	-0.414	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.041	-0.030	27.166	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.022	-0.013	23.648	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.013	0.009	22.447	-0.567	-0.567	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.927	-0.954	22.742	-12.413	-12.413	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.873	0.948	21.338	14.516	14.516	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.030	-0.032	17.480	-0.801	-0.801	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.027	0.031	16.930	0.680	0.680	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.035	-0.023	16.920	-0.899	-0.899	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.014	0.008	16.226	0.212	0.212	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.035	-0.020	18.907	0.069	0.069	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.046	0.021	22.197	0.345	0.345	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.016	-0.004	23.852	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	125	ASN	0	-0.001	-0.013	24.898	-0.264	-0.264	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.082	0.039	17.906	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.042	-0.004	20.086	-0.752	-0.752	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.055	0.023	17.904	0.304	0.304	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.027	0.023	21.162	0.323	0.323	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.024	0.000	24.499	0.449	0.449	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.018	-0.032	23.260	0.677	0.677	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.038	0.024	23.645	0.245	0.245	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.017	-0.025	25.745	0.466	0.466	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.021	-0.026	28.140	0.365	0.365	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.075	0.044	27.902	0.269	0.269	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.005	-0.006	28.256	0.284	0.284	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.018	-0.014	31.481	0.316	0.316	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.780	-0.844	33.711	-8.431	-8.431	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.016	-0.009	32.839	0.245	0.245	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.025	-0.026	34.936	0.210	0.210	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.002	-0.002	37.345	0.239	0.239	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.817	0.864	37.212	8.436	8.436	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.046	-0.012	38.852	0.147	0.147	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.073	-0.015	40.619	0.146	0.146	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.019	-0.020	43.342	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.907	-0.950	45.360	-6.361	-6.361	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.031	-0.019	48.758	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.048	-0.033	45.115	0.031	0.031	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.859	-0.914	47.255	-6.343	-6.343	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.015	-0.010	41.771	-0.164	-0.164	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.766	-0.854	43.132	-6.628	-6.628	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.007	0.000	37.749	-0.225	-0.225	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.001	0.001	39.330	0.169	0.169	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.744	-0.830	35.872	-8.709	-8.709	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.041	0.026	36.097	0.277	0.277	0.000	0.000	0.000	0.000
154	A	156	HIS	0	-0.097	-0.069	32.682	-0.617	-0.617	0.000	0.000	0.000	0.000
155	A	157	HIS	0	0.000	0.009	32.645	0.459	0.459	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.946	0.962	36.243	7.836	7.836	0.000	0.000	0.000	0.000
157	A	159	HIS	0	0.000	0.004	35.481	0.276	0.276	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.754	0.883	33.418	8.985	8.985	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.031	0.003	37.136	0.171	0.171	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.831	-0.884	36.557	-8.532	-8.532	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.011	0.015	38.699	-0.170	-0.170	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.050	0.027	39.473	0.154	0.154	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.048	-0.034	34.158	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.039	0.014	34.083	0.065	0.065	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.032	-0.017	30.390	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.079	0.028	32.667	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.005	0.008	36.014	0.128	0.128	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.933	0.986	30.765	9.788	9.788	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.022	-0.017	31.743	0.038	0.038	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.031	0.018	35.394	0.122	0.122	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.938	-0.982	36.843	-7.840	-7.840	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.073	-0.017	33.115	0.055	0.055	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.013	0.003	36.527	0.087	0.087	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.001	-0.002	39.345	0.170	0.170	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.019	0.012	39.916	0.154	0.154	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.050	-0.026	38.149	0.088	0.088	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.057	-0.021	40.155	0.127	0.127	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.031	0.001	43.514	0.184	0.184	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.847	0.923	44.778	6.951	6.951	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.836	-0.930	44.637	-7.072	-7.072	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.048	0.014	40.675	0.111	0.111	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.880	0.937	43.988	7.168	7.168	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.038	-0.020	47.310	0.092	0.092	0.000	0.000	0.000	0.000
184	A	186	CYS	0	-0.032	0.000	46.808	0.065	0.065	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.023	0.028	45.042	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.017	-0.008	46.727	0.143	0.143	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.004	-0.018	43.075	-0.069	-0.069	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.003	0.005	47.219	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.803	0.874	48.285	6.500	6.500	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.911	-0.951	53.176	-5.712	-5.712	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.007	0.010	56.213	0.068	0.068	0.000	0.000	0.000	0.000
192	A	194	HIS	0	-0.046	-0.032	59.198	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.008	-0.010	54.762	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.003	0.014	58.229	0.012	0.012	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.025	-0.028	57.706	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.749	0.863	47.296	6.565	6.565	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.821	-0.901	53.647	-5.926	-5.926	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.061	0.024	51.230	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	201	SER	0	-0.018	-0.006	49.460	-0.225	-0.225	0.000	0.000	0.000	0.000
200	A	202	THR	0	-0.070	-0.039	48.290	-0.127	-0.127	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.013	0.021	42.277	-0.094	-0.094	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.012	0.009	45.485	0.055	0.055	0.000	0.000	0.000	0.000
203	A	205	PHE	0	-0.030	-0.028	39.670	-0.245	-0.245	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.003	0.008	42.979	0.142	0.142	0.000	0.000	0.000	0.000
205	A	207	THR	0	-0.007	-0.010	40.181	-0.251	-0.251	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.010	-0.005	39.977	0.181	0.181	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.731	0.811	38.256	7.897	7.897	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.012	0.000	39.249	0.221	0.221	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.004	-0.001	38.094	-0.195	-0.195	0.000	0.000	0.000	0.000
210	A	212	ASP	-1	-0.919	-0.973	33.461	-8.951	-8.951	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.024	0.021	32.652	-0.347	-0.347	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.025	-0.018	26.841	0.043	0.043	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.027	0.002	30.340	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.911	-0.950	30.525	-9.842	-9.842	0.000	0.000	0.000	0.000
215	A	217	HIS	0	-0.008	-0.009	31.637	0.344	0.344	0.000	0.000	0.000	0.000
216	A	218	THR	0	0.019	-0.004	33.544	-0.259	-0.259	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.009	0.013	35.926	0.215	0.215	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.039	-0.019	37.666	-0.097	-0.097	0.000	0.000	0.000	0.000
219	A	221	PHE	0	0.048	0.025	37.618	0.068	0.068	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.026	-0.025	42.660	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	223	THR	0	0.054	0.019	46.062	0.097	0.097	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.935	-0.964	49.173	-5.885	-5.885	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.040	-0.014	50.769	0.026	0.026	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.939	-0.944	45.109	-7.149	-7.149	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.878	0.918	42.996	7.157	7.157	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.029	0.030	38.113	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.878	-0.939	37.784	-7.762	-7.762	0.000	0.000	0.000	0.000
228	A	230	ILE	0	-0.012	0.001	32.492	-0.254	-0.254	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.001	0.001	32.144	0.150	0.150	0.000	0.000	0.000	0.000
230	A	232	HIS	0	0.004	0.007	24.847	-0.383	-0.383	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.942	0.972	28.391	9.617	9.617	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.027	0.002	26.051	-0.479	-0.479	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.034	0.011	24.593	0.201	0.201	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.042	0.015	22.526	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.962	0.971	21.605	12.082	12.082	0.000	0.000	0.000	0.000
236	A	238	MET	0	0.070	0.044	15.761	-0.553	-0.553	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.047	-0.032	18.592	-0.579	-0.579	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.033	-0.019	20.145	-0.115	-0.115	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.019	0.019	15.934	-0.554	-0.554	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.077	0.021	14.249	-1.226	-1.226	0.000	0.000	0.000	0.000
241	A	243	GLY	0	-0.023	0.001	14.456	-1.027	-1.027	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.015	0.002	15.631	-0.430	-0.430	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.019	0.010	9.236	-0.757	-0.757	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.928	0.969	10.549	16.151	16.151	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.010	-0.001	12.164	-0.603	-0.603	0.000	0.000	0.000	0.000
246	A	248	ALA	0	0.013	0.003	10.164	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	VAL	0	-0.001	-0.014	6.570	-1.306	-1.306	0.000	0.000	0.000	0.000
248	A	250	TRP	0	-0.013	0.011	8.879	-0.508	-0.508	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.002	-0.004	12.251	0.914	0.914	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.022	0.009	7.388	1.238	1.238	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.001	0.012	10.640	0.129	0.129	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.786	0.920	12.717	21.160	21.160	0.000	0.000	0.000	0.000
253	A	255	THR	0	0.005	-0.013	15.986	-0.178	-0.178	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.057	0.048	19.363	0.104	0.104	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.046	-0.032	20.548	-0.706	-0.706	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.008	-0.010	18.869	0.100	0.100	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.828	-0.925	21.268	-12.943	-12.943	0.000	0.000	0.000	0.000
258	A	260	MET	0	-0.057	-0.051	18.522	-0.967	-0.967	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.033	0.000	21.297	-0.126	-0.126	0.000	0.000	0.000	0.000
260	A	262	ASP	-1	-0.781	-0.890	20.227	-13.888	-13.888	0.000	0.000	0.000	0.000
261	A	263	VAL	0	-0.064	-0.040	15.441	-0.600	-0.600	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.121	-0.070	17.154	-0.880	-0.880	0.000	0.000	0.000	0.000
263	A	265	GLY	0	-0.018	0.007	19.838	0.176	0.176	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.105	-0.052	21.409	0.395	0.395	0.000	0.000	0.000	0.000
265	A	267	ASN	-1	-0.910	-0.946	24.295	-10.697	-10.697	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)