FMO DATABASE

FMODB ID: JY9K9

Calculation Name: 5UFS-A-Xray547

Preferred Name: Nuclear receptor subfamily 0 group B member 2

Target Type: SINGLE PROTEIN

Ligand Name: triamcinolone acetonide

Ligand 3-letter code: 1TA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UFS

Chain ID: A

ChEMBL ID: CHEMBL5603

UniProt ID: Q15466

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3409954.693715
FMO2-HF: Nuclear repulsion	3307863.860467
FMO2-HF: Total energy	-102090.833248
FMO2-MP2: Total energy	-102380.796502

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:ALA)

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

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.
-2.442	-8.328	6.58	2.902	-3.596	-0.058

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

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 : 0.910

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	0	THR	0	-0.015	-0.012	2.084	-20.512	-26.441	6.581	2.924	-3.576	-0.058
4	A	1	LEU	0	0.026	0.024	4.395	3.377	3.420	-0.001	-0.022	-0.020	0.000
5	A	2	ILE	0	0.041	0.020	7.198	1.913	1.913	0.000	0.000	0.000	0.000
6	A	3	SER	0	-0.022	-0.012	5.614	-0.410	-0.410	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.015	-0.013	7.341	1.385	1.385	0.000	0.000	0.000	0.000
8	A	5	LEU	0	-0.012	-0.012	8.898	2.658	2.658	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.938	-0.978	10.834	-22.952	-22.952	0.000	0.000	0.000	0.000
10	A	7	VAL	0	-0.047	-0.018	10.458	1.450	1.450	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.047	-0.016	12.811	0.995	0.995	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.779	-0.853	15.268	-14.905	-14.905	0.000	0.000	0.000	0.000
13	A	10	PRO	0	-0.071	-0.041	17.764	0.321	0.321	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.911	-0.940	21.289	-13.532	-13.532	0.000	0.000	0.000	0.000
15	A	12	VAL	0	-0.043	-0.027	23.066	0.374	0.374	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.034	-0.014	26.252	0.313	0.313	0.000	0.000	0.000	0.000
17	A	14	TYR	0	0.031	0.013	29.254	0.073	0.073	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.079	-0.079	32.662	0.026	0.026	0.000	0.000	0.000	0.000
19	A	16	GLY	0	-0.010	-0.007	35.693	0.098	0.098	0.000	0.000	0.000	0.000
20	A	17	TYR	0	-0.097	-0.087	38.521	0.214	0.214	0.000	0.000	0.000	0.000
21	A	18	ASP	-1	-0.817	-0.876	40.894	-6.836	-6.836	0.000	0.000	0.000	0.000
22	A	19	SER	0	-0.004	-0.012	43.235	0.097	0.097	0.000	0.000	0.000	0.000
23	A	20	THR	0	-0.027	-0.020	45.435	0.091	0.091	0.000	0.000	0.000	0.000
24	A	21	LEU	0	0.000	0.001	48.629	0.170	0.170	0.000	0.000	0.000	0.000
25	A	22	PRO	0	0.053	0.023	48.965	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.752	-0.799	45.537	-7.150	-7.150	0.000	0.000	0.000	0.000
27	A	24	THR	0	0.025	0.003	47.791	0.092	0.092	0.000	0.000	0.000	0.000
28	A	25	SER	0	0.035	0.023	46.384	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	26	THR	0	0.044	0.026	45.655	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	27	ARG	1	0.811	0.907	45.074	6.675	6.675	0.000	0.000	0.000	0.000
31	A	28	LEU	0	0.016	0.018	41.184	-0.205	-0.205	0.000	0.000	0.000	0.000
32	A	29	MET	0	0.027	0.001	41.286	-0.235	-0.235	0.000	0.000	0.000	0.000
33	A	30	SER	0	0.029	0.010	40.778	-0.183	-0.183	0.000	0.000	0.000	0.000
34	A	31	THR	0	-0.054	-0.024	38.675	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.004	0.001	36.449	-0.297	-0.297	0.000	0.000	0.000	0.000
36	A	33	ASN	0	-0.026	-0.010	36.006	-0.489	-0.489	0.000	0.000	0.000	0.000
37	A	34	ARG	1	0.849	0.920	36.223	7.543	7.543	0.000	0.000	0.000	0.000
38	A	35	LEU	0	-0.038	-0.018	31.742	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	36	GLY	0	0.034	0.010	32.196	-0.377	-0.377	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.049	0.014	31.448	-0.348	-0.348	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.897	0.948	30.742	9.484	9.484	0.000	0.000	0.000	0.000
42	A	39	GLN	0	0.051	0.032	27.628	-0.543	-0.543	0.000	0.000	0.000	0.000
43	A	40	VAL	0	0.025	0.013	26.744	-0.565	-0.565	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.006	0.001	27.039	-0.426	-0.426	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.035	-0.029	24.157	-0.516	-0.516	0.000	0.000	0.000	0.000
46	A	43	ALA	0	0.023	0.015	22.809	-0.784	-0.784	0.000	0.000	0.000	0.000
47	A	44	VAL	0	0.012	0.004	22.517	-0.611	-0.611	0.000	0.000	0.000	0.000
48	A	45	LYS	1	0.914	0.956	20.452	14.391	14.391	0.000	0.000	0.000	0.000
49	A	46	TRP	0	0.033	0.011	17.182	-0.387	-0.387	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.047	0.019	17.746	-1.031	-1.031	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.920	0.952	18.300	13.104	13.104	0.000	0.000	0.000	0.000
52	A	49	ALA	0	-0.025	0.001	15.251	-0.443	-0.443	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.017	0.026	13.758	-1.945	-1.945	0.000	0.000	0.000	0.000
54	A	51	PRO	0	-0.019	-0.010	9.553	0.686	0.686	0.000	0.000	0.000	0.000
55	A	52	GLY	0	0.043	0.024	12.195	0.673	0.673	0.000	0.000	0.000	0.000
56	A	53	PHE	0	0.035	0.016	14.725	1.312	1.312	0.000	0.000	0.000	0.000
57	A	54	ARG	1	0.864	0.911	16.110	19.179	19.179	0.000	0.000	0.000	0.000
58	A	55	ASN	0	-0.012	0.003	15.420	0.374	0.374	0.000	0.000	0.000	0.000
59	A	56	LEU	0	-0.005	0.018	19.254	0.570	0.570	0.000	0.000	0.000	0.000
60	A	57	HIS	0	0.052	0.036	22.191	-0.232	-0.232	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.026	0.006	25.230	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.849	-0.930	26.905	-10.060	-10.060	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.736	-0.830	25.587	-11.399	-11.399	0.000	0.000	0.000	0.000
64	A	61	GLN	0	-0.056	-0.035	22.338	-0.176	-0.176	0.000	0.000	0.000	0.000
65	A	62	MET	0	0.002	0.000	24.920	0.012	0.012	0.000	0.000	0.000	0.000
66	A	63	THR	0	-0.020	-0.025	28.308	0.286	0.286	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.006	0.004	23.167	0.150	0.150	0.000	0.000	0.000	0.000
68	A	65	LEU	0	-0.012	0.016	23.712	0.042	0.042	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.075	-0.040	26.977	0.098	0.098	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.041	-0.033	29.544	0.419	0.419	0.000	0.000	0.000	0.000
71	A	68	SER	0	-0.014	-0.012	26.276	0.085	0.085	0.000	0.000	0.000	0.000
72	A	69	TRP	0	0.026	0.007	27.911	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	70	MET	0	0.014	0.011	28.931	-0.220	-0.220	0.000	0.000	0.000	0.000
74	A	71	SER	0	-0.012	-0.025	27.566	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	72	LEU	0	0.009	0.003	23.145	-0.215	-0.215	0.000	0.000	0.000	0.000
76	A	73	MET	0	-0.055	-0.008	26.182	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	74	ALA	0	0.045	0.023	28.853	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	75	PHE	0	0.032	0.002	22.501	0.061	0.061	0.000	0.000	0.000	0.000
79	A	76	SER	0	-0.013	-0.026	24.702	-0.382	-0.382	0.000	0.000	0.000	0.000
80	A	77	LEU	0	-0.035	0.002	25.853	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	78	GLY	0	0.054	0.037	29.160	0.187	0.187	0.000	0.000	0.000	0.000
82	A	79	TRP	0	0.039	0.022	21.080	0.147	0.147	0.000	0.000	0.000	0.000
83	A	80	ARG	1	0.816	0.886	26.236	11.147	11.147	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.008	-0.008	27.661	0.279	0.279	0.000	0.000	0.000	0.000
85	A	82	TYR	0	-0.031	0.009	24.946	0.071	0.071	0.000	0.000	0.000	0.000
86	A	83	LYS	1	0.919	0.949	22.866	13.077	13.077	0.000	0.000	0.000	0.000
87	A	84	GLN	0	-0.013	0.001	27.583	0.241	0.241	0.000	0.000	0.000	0.000
88	A	85	SER	0	-0.038	-0.014	30.591	0.357	0.357	0.000	0.000	0.000	0.000
89	A	86	ASN	0	-0.004	-0.008	31.514	0.013	0.013	0.000	0.000	0.000	0.000
90	A	87	GLY	0	0.010	0.000	32.532	0.142	0.142	0.000	0.000	0.000	0.000
91	A	88	ASN	0	-0.060	-0.022	33.790	0.337	0.337	0.000	0.000	0.000	0.000
92	A	89	MET	0	-0.021	-0.017	35.698	0.348	0.348	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.008	0.011	34.407	-0.324	-0.324	0.000	0.000	0.000	0.000
94	A	91	CYS	0	0.007	0.001	31.012	0.159	0.159	0.000	0.000	0.000	0.000
95	A	92	PHE	0	0.008	0.002	31.338	-0.417	-0.417	0.000	0.000	0.000	0.000
96	A	93	ALA	0	0.044	0.022	31.694	-0.356	-0.356	0.000	0.000	0.000	0.000
97	A	94	PRO	0	-0.003	-0.004	30.238	0.216	0.216	0.000	0.000	0.000	0.000
98	A	95	ASP	-1	-0.752	-0.838	33.074	-8.783	-8.783	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.064	-0.027	35.695	0.289	0.289	0.000	0.000	0.000	0.000
100	A	97	VAL	0	0.039	0.017	34.725	-0.178	-0.178	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.039	-0.018	37.095	0.274	0.274	0.000	0.000	0.000	0.000
102	A	99	ASN	0	0.071	0.032	38.880	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	100	GLU	-1	-0.856	-0.954	41.210	-7.128	-7.128	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.917	-0.952	43.588	-6.560	-6.560	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.826	0.875	40.957	7.578	7.578	0.000	0.000	0.000	0.000
106	A	103	MET	0	-0.054	-0.011	39.277	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	104	GLN	0	-0.060	-0.025	44.385	0.136	0.136	0.000	0.000	0.000	0.000
108	A	105	LEU	0	-0.004	0.006	45.743	0.169	0.169	0.000	0.000	0.000	0.000
109	A	106	PRO	0	0.030	-0.005	47.946	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	107	TYR	0	-0.005	-0.030	46.246	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	108	MET	0	-0.021	0.011	40.988	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	109	TYR	0	0.071	0.048	42.887	-0.225	-0.225	0.000	0.000	0.000	0.000
113	A	110	ASP	-1	-0.848	-0.933	42.981	-7.120	-7.120	0.000	0.000	0.000	0.000
114	A	111	GLN	0	-0.004	-0.010	39.953	-0.367	-0.367	0.000	0.000	0.000	0.000
115	A	112	CYS	0	-0.047	-0.034	38.699	-0.308	-0.308	0.000	0.000	0.000	0.000
116	A	113	GLN	0	0.067	0.029	38.464	-0.334	-0.334	0.000	0.000	0.000	0.000
117	A	114	GLN	0	-0.002	0.007	37.016	-0.262	-0.262	0.000	0.000	0.000	0.000
118	A	115	MET	0	-0.014	-0.012	34.358	-0.356	-0.356	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.031	0.021	33.876	-0.334	-0.334	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.905	0.967	34.912	8.182	8.182	0.000	0.000	0.000	0.000
121	A	118	ILE	0	0.021	0.009	29.986	-0.251	-0.251	0.000	0.000	0.000	0.000
122	A	119	SER	0	-0.032	-0.033	30.452	-0.313	-0.313	0.000	0.000	0.000	0.000
123	A	120	SER	0	-0.050	-0.035	30.886	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.752	-0.836	29.938	-9.990	-9.990	0.000	0.000	0.000	0.000
125	A	122	PHE	0	-0.028	-0.021	24.060	-0.362	-0.362	0.000	0.000	0.000	0.000
126	A	123	VAL	0	-0.015	0.006	27.828	-0.264	-0.264	0.000	0.000	0.000	0.000
127	A	124	ARG	1	0.797	0.858	30.560	9.797	9.797	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.025	-0.006	27.088	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	126	GLN	0	0.017	0.014	26.404	-0.766	-0.766	0.000	0.000	0.000	0.000
130	A	127	VAL	0	-0.011	0.015	22.149	-0.534	-0.534	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.001	-0.036	18.600	-0.245	-0.245	0.000	0.000	0.000	0.000
132	A	129	TYR	0	0.055	0.006	15.616	0.576	0.576	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.739	-0.874	13.316	-22.095	-22.095	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.730	-0.814	15.683	-15.067	-15.067	0.000	0.000	0.000	0.000
135	A	132	TYR	0	-0.022	-0.017	18.636	0.592	0.592	0.000	0.000	0.000	0.000
136	A	133	LEU	0	0.009	0.009	14.246	0.262	0.262	0.000	0.000	0.000	0.000
137	A	134	CYS	0	-0.056	-0.032	14.454	-0.503	-0.503	0.000	0.000	0.000	0.000
138	A	135	MET	0	-0.019	0.003	16.662	0.615	0.615	0.000	0.000	0.000	0.000
139	A	136	LYS	1	0.840	0.908	19.790	15.964	15.964	0.000	0.000	0.000	0.000
140	A	137	VAL	0	-0.021	-0.008	15.492	0.481	0.481	0.000	0.000	0.000	0.000
141	A	138	LEU	0	0.005	-0.008	18.460	0.510	0.510	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.011	0.025	20.722	0.617	0.617	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.029	-0.001	20.014	0.505	0.505	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.034	-0.012	18.153	0.341	0.341	0.000	0.000	0.000	0.000
145	A	142	SER	0	0.013	-0.023	22.696	0.152	0.152	0.000	0.000	0.000	0.000
146	A	143	THR	0	-0.011	-0.003	25.921	0.568	0.568	0.000	0.000	0.000	0.000
147	A	144	VAL	0	0.003	0.009	27.293	-0.239	-0.239	0.000	0.000	0.000	0.000
148	A	145	PRO	0	0.031	0.004	30.029	0.336	0.336	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.908	0.952	32.978	7.975	7.975	0.000	0.000	0.000	0.000
150	A	147	ASP	-1	-0.922	-0.963	35.450	-8.426	-8.426	0.000	0.000	0.000	0.000
151	A	148	GLY	0	-0.025	0.003	31.042	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	149	LEU	0	-0.044	-0.026	25.648	0.141	0.141	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.912	0.938	28.748	9.763	9.763	0.000	0.000	0.000	0.000
154	A	151	SER	0	-0.044	-0.046	24.084	-0.183	-0.183	0.000	0.000	0.000	0.000
155	A	152	GLN	0	-0.040	-0.024	24.258	-0.294	-0.294	0.000	0.000	0.000	0.000
156	A	153	ALA	0	0.062	0.024	24.078	-0.361	-0.361	0.000	0.000	0.000	0.000
157	A	154	VAL	0	-0.001	0.005	19.019	-0.553	-0.553	0.000	0.000	0.000	0.000
158	A	155	PHE	0	-0.009	-0.014	19.633	-0.879	-0.879	0.000	0.000	0.000	0.000
159	A	156	ASP	-1	-0.814	-0.908	20.907	-12.986	-12.986	0.000	0.000	0.000	0.000
160	A	157	GLU	-1	-0.951	-0.968	16.258	-18.709	-18.709	0.000	0.000	0.000	0.000
161	A	158	ILE	0	-0.031	0.005	15.225	-1.187	-1.187	0.000	0.000	0.000	0.000
162	A	159	ARG	1	0.908	0.948	16.410	12.265	12.265	0.000	0.000	0.000	0.000
163	A	160	MET	0	0.008	-0.001	17.997	-0.216	-0.216	0.000	0.000	0.000	0.000
164	A	161	THR	0	-0.074	-0.043	11.759	-1.102	-1.102	0.000	0.000	0.000	0.000
165	A	162	TYR	0	0.026	-0.021	12.388	-1.693	-1.693	0.000	0.000	0.000	0.000
166	A	163	ILE	0	0.002	0.018	15.017	0.143	0.143	0.000	0.000	0.000	0.000
167	A	164	LYS	1	0.924	0.965	13.449	19.943	19.943	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.811	-0.897	9.044	-33.555	-33.555	0.000	0.000	0.000	0.000
169	A	166	LEU	0	0.024	0.008	12.712	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	167	GLY	0	0.039	0.019	16.145	0.577	0.577	0.000	0.000	0.000	0.000
171	A	168	LYS	1	0.827	0.899	7.867	33.286	33.286	0.000	0.000	0.000	0.000
172	A	169	ALA	0	-0.013	-0.003	13.674	0.105	0.105	0.000	0.000	0.000	0.000
173	A	170	ILE	0	-0.033	-0.010	15.344	0.835	0.835	0.000	0.000	0.000	0.000
174	A	171	VAL	0	-0.015	-0.011	15.520	0.537	0.537	0.000	0.000	0.000	0.000
175	A	172	LYS	1	0.839	0.910	10.886	24.615	24.615	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.769	0.873	16.099	14.794	14.794	0.000	0.000	0.000	0.000
177	A	174	GLU	-1	-0.937	-0.953	19.146	-14.632	-14.632	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.014	0.031	20.772	0.749	0.749	0.000	0.000	0.000	0.000
179	A	176	ASN	0	0.053	0.029	21.948	-0.585	-0.585	0.000	0.000	0.000	0.000
180	A	177	SER	0	0.033	0.001	23.076	-0.149	-0.149	0.000	0.000	0.000	0.000
181	A	178	SER	0	-0.022	-0.022	24.082	0.051	0.051	0.000	0.000	0.000	0.000
182	A	179	GLN	0	0.051	0.021	25.555	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	180	ASN	0	0.030	0.001	20.775	0.110	0.110	0.000	0.000	0.000	0.000
184	A	181	TRP	0	0.009	0.007	22.264	-0.233	-0.233	0.000	0.000	0.000	0.000
185	A	182	GLN	0	0.010	0.000	25.087	0.117	0.117	0.000	0.000	0.000	0.000
186	A	183	ARG	1	0.781	0.886	22.719	13.339	13.339	0.000	0.000	0.000	0.000
187	A	184	PHE	0	0.049	0.012	20.430	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	185	TYR	0	-0.014	0.020	23.684	0.159	0.159	0.000	0.000	0.000	0.000
189	A	186	GLN	0	0.000	-0.010	27.149	-0.049	-0.049	0.000	0.000	0.000	0.000
190	A	187	LEU	0	0.005	-0.007	21.739	0.163	0.163	0.000	0.000	0.000	0.000
191	A	188	THR	0	-0.022	-0.023	23.804	0.169	0.169	0.000	0.000	0.000	0.000
192	A	189	LYS	1	0.934	0.981	25.925	9.845	9.845	0.000	0.000	0.000	0.000
193	A	190	LEU	0	0.009	0.020	25.914	0.233	0.233	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.017	-0.014	22.260	0.167	0.167	0.000	0.000	0.000	0.000
195	A	192	ASP	-1	-0.752	-0.875	26.902	-10.667	-10.667	0.000	0.000	0.000	0.000
196	A	193	SER	0	-0.045	-0.033	30.141	0.322	0.322	0.000	0.000	0.000	0.000
197	A	194	MET	0	-0.012	-0.006	27.776	0.320	0.320	0.000	0.000	0.000	0.000
198	A	195	HIS	0	-0.006	0.003	28.586	0.392	0.392	0.000	0.000	0.000	0.000
199	A	196	GLU	-1	-0.940	-0.957	32.692	-8.067	-8.067	0.000	0.000	0.000	0.000
200	A	197	MET	0	-0.034	-0.017	32.331	0.260	0.260	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.010	-0.012	30.810	0.099	0.099	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.029	0.022	34.251	0.131	0.131	0.000	0.000	0.000	0.000
203	A	200	GLY	0	-0.001	0.000	37.084	0.201	0.201	0.000	0.000	0.000	0.000
204	A	201	LEU	0	0.013	0.007	34.602	0.146	0.146	0.000	0.000	0.000	0.000
205	A	202	LEU	0	-0.022	-0.004	34.858	0.088	0.088	0.000	0.000	0.000	0.000
206	A	203	GLN	0	0.012	0.005	37.721	0.250	0.250	0.000	0.000	0.000	0.000
207	A	204	PHE	0	0.017	0.013	41.161	0.213	0.213	0.000	0.000	0.000	0.000
208	A	205	CYS	0	-0.002	0.008	38.544	0.073	0.073	0.000	0.000	0.000	0.000
209	A	206	PHE	0	-0.013	-0.013	37.752	0.101	0.101	0.000	0.000	0.000	0.000
210	A	207	TYR	0	-0.008	-0.002	42.418	0.167	0.167	0.000	0.000	0.000	0.000
211	A	208	THR	0	-0.012	-0.030	43.134	0.112	0.112	0.000	0.000	0.000	0.000
212	A	209	PHE	0	-0.006	0.025	42.056	0.099	0.099	0.000	0.000	0.000	0.000
213	A	210	VAL	0	-0.032	-0.008	44.202	0.117	0.117	0.000	0.000	0.000	0.000
214	A	211	ASN	0	-0.019	-0.003	47.196	0.206	0.206	0.000	0.000	0.000	0.000
215	A	212	LYS	1	0.919	0.931	47.206	6.806	6.806	0.000	0.000	0.000	0.000
216	A	213	SER	0	0.033	0.018	50.625	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.014	-0.002	48.328	0.055	0.055	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.047	-0.023	49.930	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	216	VAL	0	-0.035	-0.010	43.709	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	217	GLU	-1	-0.837	-0.905	43.368	-7.410	-7.410	0.000	0.000	0.000	0.000
221	A	218	PHE	0	0.030	-0.012	39.440	-0.185	-0.185	0.000	0.000	0.000	0.000
222	A	219	PRO	0	-0.022	0.007	36.610	0.105	0.105	0.000	0.000	0.000	0.000
223	A	220	GLU	-1	-0.830	-0.925	38.362	-7.932	-7.932	0.000	0.000	0.000	0.000
224	A	221	MET	0	-0.006	0.004	29.890	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	222	LEU	0	-0.015	-0.021	33.542	-0.163	-0.163	0.000	0.000	0.000	0.000
226	A	223	ALA	0	0.020	0.022	36.507	0.082	0.082	0.000	0.000	0.000	0.000
227	A	224	GLU	-1	-0.909	-0.943	36.256	-8.691	-8.691	0.000	0.000	0.000	0.000
228	A	225	ILE	0	-0.022	-0.011	31.530	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	226	ILE	0	0.013	-0.001	35.621	0.041	0.041	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.058	-0.044	38.349	0.122	0.122	0.000	0.000	0.000	0.000
231	A	228	ASN	0	0.049	0.025	36.959	0.117	0.117	0.000	0.000	0.000	0.000
232	A	229	GLN	0	0.042	0.026	33.823	0.077	0.077	0.000	0.000	0.000	0.000
233	A	230	LEU	0	0.012	0.005	37.427	0.091	0.091	0.000	0.000	0.000	0.000
234	A	231	PRO	0	-0.026	-0.023	40.690	0.140	0.140	0.000	0.000	0.000	0.000
235	A	232	LYS	1	0.926	0.982	35.537	8.764	8.764	0.000	0.000	0.000	0.000
236	A	233	PHE	0	0.060	0.022	34.472	0.009	0.009	0.000	0.000	0.000	0.000
237	A	234	LYS	1	0.908	0.964	39.809	7.143	7.143	0.000	0.000	0.000	0.000
238	A	235	ALA	0	0.001	0.012	42.023	0.161	0.161	0.000	0.000	0.000	0.000
239	A	236	GLY	0	0.007	0.016	40.972	0.038	0.038	0.000	0.000	0.000	0.000
240	A	237	SER	0	-0.070	-0.044	38.517	-0.150	-0.150	0.000	0.000	0.000	0.000
241	A	238	VAL	0	-0.016	-0.014	33.669	-0.274	-0.274	0.000	0.000	0.000	0.000
242	A	239	LYS	1	0.932	0.980	31.427	10.222	10.222	0.000	0.000	0.000	0.000
243	A	240	PRO	0	0.041	0.029	30.872	-0.306	-0.306	0.000	0.000	0.000	0.000
244	A	241	LEU	0	-0.113	-0.060	26.015	0.146	0.146	0.000	0.000	0.000	0.000
245	A	242	LEU	0	0.013	0.010	27.765	-0.361	-0.361	0.000	0.000	0.000	0.000
246	A	243	PHE	0	-0.101	-0.068	22.549	-0.398	-0.398	0.000	0.000	0.000	0.000
247	A	244	HIS	0	-0.081	-0.062	28.078	0.380	0.380	0.000	0.000	0.000	0.000
248	A	245	GLN	-1	-0.922	-0.947	31.701	-8.865	-8.865	0.000	0.000	0.000	0.000

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