FMO DATABASE

FMODB ID: 9L1J2

Calculation Name: 1XNX-A-Xray547

Preferred Name: Constitutive androstane receptor

Target Type: SINGLE PROTEIN

Ligand Name: 16,17-androstene-3-ol

Ligand 3-letter code: ATE

Ligand of Interest (LOI):

PDB ID: 1XNX

Chain ID: A

ChEMBL ID: CHEMBL3069

UniProt ID: O35627

Base Structure: X-ray

Registration Date: 2025-10-03

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3063954.008674
FMO2-HF: Nuclear repulsion	2968963.998168
FMO2-HF: Total energy	-94990.010506
FMO2-MP2: Total energy	-95265.350387

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:114:LEU)

Summations of interaction energy for fragment #1(A:114:LEU)

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.
-148.698	-144.99	11.824	-6.84	-8.695	-0.065

Interaction energy analysis for fragmet #1(A:114:LEU)

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 : 0.892

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	116	LEU	0	0.018	0.047	3.554	-6.191	-4.463	-0.015	-0.889	-0.824	-0.001
187	A	300	LEU	0	-0.018	-0.007	3.768	-4.324	-4.079	0.001	-0.043	-0.204	0.000
190	A	303	ASN	0	-0.035	-0.019	4.596	-6.970	-6.749	-0.001	-0.009	-0.211	0.000
191	A	304	ASN	0	0.007	-0.016	2.017	-35.851	-35.293	9.339	-5.040	-4.858	-0.059
192	A	305	HIS	0	-0.001	-0.002	4.473	-0.562	-0.530	-0.001	-0.016	-0.015	0.000
194	A	307	MET	0	-0.093	-0.040	2.392	-4.938	-4.014	2.501	-0.843	-2.583	-0.005
4	A	117	ASN	0	0.026	0.006	6.281	5.227	5.227	0.000	0.000	0.000	0.000
5	A	118	GLN	0	-0.026	-0.017	8.204	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	119	GLN	0	0.074	0.027	11.743	-0.819	-0.819	0.000	0.000	0.000	0.000
7	A	120	GLN	0	0.056	0.030	5.617	-1.308	-1.308	0.000	0.000	0.000	0.000
8	A	121	LYS	1	0.906	0.956	9.756	30.823	30.823	0.000	0.000	0.000	0.000
9	A	122	GLU	-1	-0.880	-0.943	12.406	-17.299	-17.299	0.000	0.000	0.000	0.000
10	A	123	LEU	0	0.011	0.007	12.777	1.234	1.234	0.000	0.000	0.000	0.000
11	A	124	VAL	0	0.029	0.010	11.860	1.083	1.083	0.000	0.000	0.000	0.000
12	A	125	GLN	0	-0.002	-0.001	14.844	1.918	1.918	0.000	0.000	0.000	0.000
13	A	126	ILE	0	-0.038	-0.012	18.011	1.108	1.108	0.000	0.000	0.000	0.000
14	A	127	LEU	0	0.001	0.000	15.336	0.922	0.922	0.000	0.000	0.000	0.000
15	A	128	LEU	0	0.023	0.010	17.074	0.789	0.789	0.000	0.000	0.000	0.000
16	A	129	GLY	0	-0.005	0.009	20.421	0.813	0.813	0.000	0.000	0.000	0.000
17	A	130	ALA	0	-0.008	-0.004	22.626	0.678	0.678	0.000	0.000	0.000	0.000
18	A	131	HIS	0	-0.011	-0.009	22.205	0.670	0.670	0.000	0.000	0.000	0.000
19	A	132	THR	0	-0.022	-0.025	23.823	0.595	0.595	0.000	0.000	0.000	0.000
20	A	133	ARG	1	0.802	0.893	24.826	12.452	12.452	0.000	0.000	0.000	0.000
21	A	134	HIS	0	-0.047	-0.019	27.343	0.670	0.670	0.000	0.000	0.000	0.000
22	A	135	VAL	0	0.035	0.015	25.902	0.389	0.389	0.000	0.000	0.000	0.000
23	A	136	GLY	0	0.010	0.016	27.528	0.174	0.174	0.000	0.000	0.000	0.000
24	A	137	PRO	0	-0.008	-0.019	28.480	0.295	0.295	0.000	0.000	0.000	0.000
25	A	138	LEU	0	-0.037	0.006	30.177	0.410	0.410	0.000	0.000	0.000	0.000
26	A	139	PHE	0	0.071	0.012	28.365	0.323	0.323	0.000	0.000	0.000	0.000
27	A	140	ASP	-1	-0.856	-0.936	33.856	-8.755	-8.755	0.000	0.000	0.000	0.000
28	A	141	GLN	0	-0.073	-0.039	36.202	0.533	0.533	0.000	0.000	0.000	0.000
29	A	142	PHE	0	0.039	-0.005	33.737	0.186	0.186	0.000	0.000	0.000	0.000
30	A	143	VAL	0	-0.018	-0.012	39.193	0.201	0.201	0.000	0.000	0.000	0.000
31	A	144	GLN	0	-0.008	0.000	41.343	0.374	0.374	0.000	0.000	0.000	0.000
32	A	145	PHE	0	-0.029	0.001	39.351	0.188	0.188	0.000	0.000	0.000	0.000
33	A	146	LYS	1	0.921	0.964	44.083	6.488	6.488	0.000	0.000	0.000	0.000
34	A	147	PRO	0	0.064	0.057	43.486	0.078	0.078	0.000	0.000	0.000	0.000
35	A	148	PRO	0	-0.006	-0.012	45.548	0.147	0.147	0.000	0.000	0.000	0.000
36	A	149	ALA	0	0.035	0.010	46.967	-0.105	-0.105	0.000	0.000	0.000	0.000
37	A	150	TYR	0	0.030	0.006	46.249	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	151	LEU	0	0.017	0.008	42.359	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	152	PHE	0	-0.003	0.016	42.770	-0.183	-0.183	0.000	0.000	0.000	0.000
40	A	153	MET	0	-0.082	-0.022	44.770	0.072	0.072	0.000	0.000	0.000	0.000
41	A	154	HIS	0	0.106	0.044	40.855	-0.050	-0.050	0.000	0.000	0.000	0.000
42	A	155	HIS	0	-0.024	-0.012	42.479	-0.185	-0.185	0.000	0.000	0.000	0.000
43	A	156	ARG	1	0.775	0.834	42.599	7.446	7.446	0.000	0.000	0.000	0.000
44	A	157	PRO	0	-0.001	0.009	47.093	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	158	PHE	0	0.009	-0.002	48.008	0.029	0.029	0.000	0.000	0.000	0.000
46	A	159	GLN	0	-0.011	0.003	49.621	0.213	0.213	0.000	0.000	0.000	0.000
47	A	160	PRO	0	-0.008	0.003	50.535	-0.101	-0.101	0.000	0.000	0.000	0.000
48	A	161	ARG	1	0.913	0.936	44.667	6.937	6.937	0.000	0.000	0.000	0.000
49	A	162	GLY	0	-0.020	0.002	51.024	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	163	PRO	0	-0.012	-0.010	53.032	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	164	VAL	0	0.086	0.038	48.504	-0.060	-0.060	0.000	0.000	0.000	0.000
52	A	165	LEU	0	0.021	0.021	48.992	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	166	PRO	0	-0.016	0.001	49.071	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	167	LEU	0	-0.002	0.002	44.026	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	168	LEU	0	0.049	0.023	44.142	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	169	THR	0	-0.017	-0.025	44.333	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	170	HIS	0	-0.004	0.022	41.541	-0.269	-0.269	0.000	0.000	0.000	0.000
58	A	171	PHE	0	0.009	-0.019	39.175	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	172	ALA	0	0.079	0.046	39.718	-0.235	-0.235	0.000	0.000	0.000	0.000
60	A	173	ASP	-1	-0.928	-0.954	40.562	-7.408	-7.408	0.000	0.000	0.000	0.000
61	A	174	ILE	0	-0.055	-0.030	37.132	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	175	ASN	0	-0.010	0.010	35.598	-0.497	-0.497	0.000	0.000	0.000	0.000
63	A	176	THR	0	0.010	-0.004	35.690	-0.260	-0.260	0.000	0.000	0.000	0.000
64	A	177	PHE	0	-0.065	-0.036	35.586	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	178	MET	0	-0.006	0.000	30.395	-0.207	-0.207	0.000	0.000	0.000	0.000
66	A	179	VAL	0	0.070	0.036	31.771	-0.403	-0.403	0.000	0.000	0.000	0.000
67	A	180	GLN	0	-0.018	-0.007	32.172	-0.278	-0.278	0.000	0.000	0.000	0.000
68	A	181	GLN	0	-0.022	-0.016	31.063	0.085	0.085	0.000	0.000	0.000	0.000
69	A	182	ILE	0	0.027	0.021	26.821	-0.403	-0.403	0.000	0.000	0.000	0.000
70	A	183	ILE	0	0.011	0.008	27.739	-0.392	-0.392	0.000	0.000	0.000	0.000
71	A	184	LYS	1	0.819	0.912	28.984	8.977	8.977	0.000	0.000	0.000	0.000
72	A	185	PHE	0	0.010	0.005	20.827	-0.219	-0.219	0.000	0.000	0.000	0.000
73	A	186	THR	0	0.000	-0.007	24.193	-0.395	-0.395	0.000	0.000	0.000	0.000
74	A	187	LYS	1	0.890	0.941	24.903	10.176	10.176	0.000	0.000	0.000	0.000
75	A	188	ASP	-1	-0.786	-0.878	25.069	-11.429	-11.429	0.000	0.000	0.000	0.000
76	A	189	LEU	0	-0.016	0.001	19.976	-0.425	-0.425	0.000	0.000	0.000	0.000
77	A	190	PRO	0	-0.045	-0.025	20.600	0.315	0.315	0.000	0.000	0.000	0.000
78	A	191	LEU	0	0.046	0.028	16.074	0.426	0.426	0.000	0.000	0.000	0.000
79	A	192	PHE	0	0.048	0.027	20.419	0.122	0.122	0.000	0.000	0.000	0.000
80	A	193	ARG	1	0.830	0.902	22.922	12.410	12.410	0.000	0.000	0.000	0.000
81	A	194	SER	0	-0.044	-0.024	22.580	0.474	0.474	0.000	0.000	0.000	0.000
82	A	195	LEU	0	0.010	0.030	22.078	0.060	0.060	0.000	0.000	0.000	0.000
83	A	196	THR	0	0.001	-0.016	25.613	0.535	0.535	0.000	0.000	0.000	0.000
84	A	197	MET	0	-0.009	-0.008	29.166	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	198	GLU	-1	-0.848	-0.931	31.632	-9.075	-9.075	0.000	0.000	0.000	0.000
86	A	199	ASP	-1	-0.725	-0.843	26.503	-11.440	-11.440	0.000	0.000	0.000	0.000
87	A	200	GLN	0	-0.024	-0.006	26.799	0.058	0.058	0.000	0.000	0.000	0.000
88	A	201	ILE	0	-0.005	-0.012	28.265	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	202	SER	0	-0.043	-0.034	29.409	0.198	0.198	0.000	0.000	0.000	0.000
90	A	203	LEU	0	-0.017	-0.001	23.038	0.028	0.028	0.000	0.000	0.000	0.000
91	A	204	LEU	0	-0.025	-0.017	26.765	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	205	LYS	1	0.911	0.962	28.441	9.238	9.238	0.000	0.000	0.000	0.000
93	A	206	GLY	0	0.010	0.012	28.296	0.227	0.227	0.000	0.000	0.000	0.000
94	A	207	ALA	0	-0.005	0.008	24.242	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	208	ALA	0	0.004	-0.005	26.138	-0.247	-0.247	0.000	0.000	0.000	0.000
96	A	209	VAL	0	0.067	0.030	28.525	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	210	GLU	-1	-0.763	-0.864	22.925	-13.330	-13.330	0.000	0.000	0.000	0.000
98	A	211	ILE	0	0.029	0.002	23.088	-0.233	-0.233	0.000	0.000	0.000	0.000
99	A	212	LEU	0	0.008	0.027	25.023	-0.113	-0.113	0.000	0.000	0.000	0.000
100	A	213	HIS	0	0.070	0.034	27.346	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	214	ILE	0	-0.018	-0.017	20.699	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	215	SER	0	-0.030	-0.027	23.863	-0.196	-0.196	0.000	0.000	0.000	0.000
103	A	216	LEU	0	0.017	-0.001	25.641	0.069	0.069	0.000	0.000	0.000	0.000
104	A	217	ASN	0	-0.007	0.015	24.256	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	218	THR	0	0.007	0.016	24.956	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	219	THR	0	-0.045	-0.040	26.133	0.235	0.235	0.000	0.000	0.000	0.000
107	A	220	PHE	0	-0.001	0.014	28.279	0.373	0.373	0.000	0.000	0.000	0.000
108	A	221	CYS	0	-0.024	0.005	29.161	-0.284	-0.284	0.000	0.000	0.000	0.000
109	A	222	LEU	0	0.055	0.015	26.424	0.261	0.261	0.000	0.000	0.000	0.000
110	A	223	GLN	0	-0.044	-0.019	30.375	0.064	0.064	0.000	0.000	0.000	0.000
111	A	224	THR	0	-0.070	-0.074	33.353	0.336	0.336	0.000	0.000	0.000	0.000
112	A	225	GLU	-1	-0.827	-0.893	33.151	-8.812	-8.812	0.000	0.000	0.000	0.000
113	A	226	ASN	0	0.004	0.008	34.477	0.292	0.292	0.000	0.000	0.000	0.000
114	A	227	PHE	0	-0.003	0.006	30.081	-0.260	-0.260	0.000	0.000	0.000	0.000
115	A	228	PHE	0	-0.038	-0.024	33.399	0.401	0.401	0.000	0.000	0.000	0.000
116	A	229	CYS	0	-0.018	-0.004	33.432	-0.326	-0.326	0.000	0.000	0.000	0.000
117	A	230	GLY	0	0.103	0.062	35.557	0.275	0.275	0.000	0.000	0.000	0.000
118	A	231	PRO	0	-0.095	-0.043	37.608	0.006	0.006	0.000	0.000	0.000	0.000
119	A	232	LEU	0	-0.029	-0.006	39.287	0.229	0.229	0.000	0.000	0.000	0.000
120	A	233	CYS	0	-0.055	-0.017	38.095	-0.234	-0.234	0.000	0.000	0.000	0.000
121	A	234	TYR	0	0.007	-0.020	36.887	0.186	0.186	0.000	0.000	0.000	0.000
122	A	235	LYS	1	0.884	0.932	37.713	7.550	7.550	0.000	0.000	0.000	0.000
123	A	236	MET	0	0.053	0.045	37.318	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	237	GLU	-1	-0.866	-0.960	39.036	-7.587	-7.587	0.000	0.000	0.000	0.000
125	A	238	ASP	-1	-0.774	-0.841	41.507	-7.198	-7.198	0.000	0.000	0.000	0.000
126	A	239	ALA	0	0.050	0.028	39.502	0.117	0.117	0.000	0.000	0.000	0.000
127	A	240	VAL	0	0.022	0.011	41.565	0.097	0.097	0.000	0.000	0.000	0.000
128	A	241	HIS	0	-0.069	-0.037	43.821	0.117	0.117	0.000	0.000	0.000	0.000
129	A	242	ALA	0	-0.051	-0.034	43.449	0.149	0.149	0.000	0.000	0.000	0.000
130	A	243	GLY	0	-0.010	0.005	45.578	0.027	0.027	0.000	0.000	0.000	0.000
131	A	244	PHE	0	-0.036	-0.012	39.029	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	245	GLN	0	-0.015	-0.017	40.170	0.038	0.038	0.000	0.000	0.000	0.000
133	A	246	TYR	0	-0.018	-0.010	39.724	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	247	GLU	-1	-0.784	-0.895	37.648	-7.817	-7.817	0.000	0.000	0.000	0.000
135	A	248	PHE	0	-0.021	0.013	33.264	-0.323	-0.323	0.000	0.000	0.000	0.000
136	A	249	LEU	0	0.000	-0.009	34.558	-0.326	-0.326	0.000	0.000	0.000	0.000
137	A	250	GLU	-1	-0.874	-0.950	34.701	-8.454	-8.454	0.000	0.000	0.000	0.000
138	A	251	SER	0	-0.059	-0.041	31.553	-0.341	-0.341	0.000	0.000	0.000	0.000
139	A	252	ILE	0	-0.023	-0.006	30.256	-0.467	-0.467	0.000	0.000	0.000	0.000
140	A	253	LEU	0	0.010	-0.010	30.038	-0.362	-0.362	0.000	0.000	0.000	0.000
141	A	254	HIS	0	-0.028	0.002	27.840	-0.192	-0.192	0.000	0.000	0.000	0.000
142	A	255	PHE	0	0.026	0.010	23.073	-0.422	-0.422	0.000	0.000	0.000	0.000
143	A	256	HIS	0	0.007	0.002	25.378	-0.717	-0.717	0.000	0.000	0.000	0.000
144	A	257	LYS	1	0.854	0.917	26.355	9.330	9.330	0.000	0.000	0.000	0.000
145	A	258	ASN	0	-0.024	-0.017	23.330	-0.184	-0.184	0.000	0.000	0.000	0.000
146	A	259	LEU	0	-0.008	-0.005	20.034	-0.644	-0.644	0.000	0.000	0.000	0.000
147	A	260	LYS	1	0.831	0.922	21.572	11.600	11.600	0.000	0.000	0.000	0.000
148	A	261	GLY	0	-0.017	-0.012	23.376	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	262	LEU	0	-0.088	-0.040	17.293	-0.412	-0.412	0.000	0.000	0.000	0.000
150	A	263	HIS	0	-0.061	-0.025	18.391	-0.783	-0.783	0.000	0.000	0.000	0.000
151	A	264	LEU	0	-0.018	0.008	16.528	-0.730	-0.730	0.000	0.000	0.000	0.000
152	A	265	GLN	0	-0.008	-0.016	18.021	0.880	0.880	0.000	0.000	0.000	0.000
153	A	266	GLU	-1	-0.851	-0.944	18.457	-14.078	-14.078	0.000	0.000	0.000	0.000
154	A	267	PRO	0	0.000	0.004	14.636	-0.117	-0.117	0.000	0.000	0.000	0.000
155	A	268	GLU	-1	-0.708	-0.821	13.670	-19.801	-19.801	0.000	0.000	0.000	0.000
156	A	269	TYR	0	0.028	-0.004	15.477	-0.198	-0.198	0.000	0.000	0.000	0.000
157	A	270	VAL	0	0.012	0.012	17.773	0.121	0.121	0.000	0.000	0.000	0.000
158	A	271	LEU	0	0.008	-0.002	11.962	0.033	0.033	0.000	0.000	0.000	0.000
159	A	272	MET	0	-0.010	0.023	15.151	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	273	ALA	0	0.010	0.005	16.851	0.405	0.405	0.000	0.000	0.000	0.000
161	A	274	ALA	0	-0.002	-0.009	16.370	0.533	0.533	0.000	0.000	0.000	0.000
162	A	275	THR	0	-0.018	-0.041	14.245	-0.433	-0.433	0.000	0.000	0.000	0.000
163	A	276	ALA	0	-0.012	0.002	16.755	0.374	0.374	0.000	0.000	0.000	0.000
164	A	277	LEU	0	-0.058	-0.016	20.277	0.630	0.630	0.000	0.000	0.000	0.000
165	A	278	PHE	0	0.000	-0.017	17.451	0.688	0.688	0.000	0.000	0.000	0.000
166	A	279	SER	0	-0.020	-0.005	19.525	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	280	PRO	0	0.028	0.014	19.267	0.826	0.826	0.000	0.000	0.000	0.000
168	A	281	ASP	-1	-0.882	-0.945	21.288	-13.714	-13.714	0.000	0.000	0.000	0.000
169	A	282	ARG	1	0.793	0.889	22.780	13.552	13.552	0.000	0.000	0.000	0.000
170	A	283	PRO	0	0.037	0.010	26.874	0.038	0.038	0.000	0.000	0.000	0.000
171	A	284	GLY	0	-0.012	-0.012	30.161	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	285	VAL	0	-0.035	-0.010	25.314	0.119	0.119	0.000	0.000	0.000	0.000
173	A	286	THR	0	-0.025	-0.013	28.645	0.217	0.217	0.000	0.000	0.000	0.000
174	A	287	GLN	0	-0.008	-0.002	24.948	0.154	0.154	0.000	0.000	0.000	0.000
175	A	288	ARG	1	0.807	0.902	23.491	11.318	11.318	0.000	0.000	0.000	0.000
176	A	289	GLU	-1	-0.872	-0.941	19.487	-16.187	-16.187	0.000	0.000	0.000	0.000
177	A	290	GLU	-1	-0.936	-0.959	19.673	-14.880	-14.880	0.000	0.000	0.000	0.000
178	A	291	ILE	0	-0.067	-0.042	19.118	-0.725	-0.725	0.000	0.000	0.000	0.000
179	A	292	ASP	-1	-0.836	-0.917	17.248	-18.222	-18.222	0.000	0.000	0.000	0.000
180	A	293	GLN	0	0.013	0.008	12.490	-0.794	-0.794	0.000	0.000	0.000	0.000
181	A	294	LEU	0	-0.032	-0.022	13.941	-1.571	-1.571	0.000	0.000	0.000	0.000
182	A	295	GLN	0	-0.037	-0.024	14.484	-0.626	-0.626	0.000	0.000	0.000	0.000
183	A	296	GLU	-1	-0.928	-0.960	11.031	-24.736	-24.736	0.000	0.000	0.000	0.000
184	A	297	GLU	-1	-0.917	-0.949	9.689	-27.087	-27.087	0.000	0.000	0.000	0.000
185	A	298	MET	0	-0.056	-0.026	9.749	-2.395	-2.395	0.000	0.000	0.000	0.000
186	A	299	ALA	0	0.029	0.016	10.712	-1.258	-1.258	0.000	0.000	0.000	0.000
188	A	301	ILE	0	-0.010	-0.011	6.138	-6.464	-6.464	0.000	0.000	0.000	0.000
189	A	302	LEU	0	-0.003	0.004	7.978	-1.179	-1.179	0.000	0.000	0.000	0.000
193	A	306	ILE	0	-0.011	-0.015	8.040	2.393	2.393	0.000	0.000	0.000	0.000
195	A	308	GLU	-1	-0.899	-0.933	6.783	-28.480	-28.480	0.000	0.000	0.000	0.000
196	A	309	GLN	0	-0.053	-0.039	8.260	4.307	4.307	0.000	0.000	0.000	0.000
197	A	310	GLN	0	0.006	0.015	9.277	0.681	0.681	0.000	0.000	0.000	0.000
198	A	311	SER	0	-0.031	-0.034	11.439	0.905	0.905	0.000	0.000	0.000	0.000
199	A	312	ARG	1	0.809	0.898	14.786	19.604	19.604	0.000	0.000	0.000	0.000
200	A	313	LEU	0	-0.024	0.001	12.103	0.931	0.931	0.000	0.000	0.000	0.000
201	A	314	GLN	0	0.011	0.004	13.293	-1.308	-1.308	0.000	0.000	0.000	0.000
202	A	315	SER	0	0.007	0.014	15.428	0.962	0.962	0.000	0.000	0.000	0.000
203	A	316	ARG	1	0.964	0.969	13.807	15.591	15.591	0.000	0.000	0.000	0.000
204	A	317	PHE	0	0.009	-0.016	12.018	1.074	1.074	0.000	0.000	0.000	0.000
205	A	318	LEU	0	0.058	0.047	11.985	0.119	0.119	0.000	0.000	0.000	0.000
206	A	319	TYR	0	0.088	0.035	9.560	0.299	0.299	0.000	0.000	0.000	0.000
207	A	320	ALA	0	0.022	0.008	11.561	0.751	0.751	0.000	0.000	0.000	0.000
208	A	321	LYS	1	0.890	0.947	13.629	17.117	17.117	0.000	0.000	0.000	0.000
209	A	322	LEU	0	0.019	0.017	13.805	0.803	0.803	0.000	0.000	0.000	0.000
210	A	323	MET	0	0.019	0.004	13.036	0.745	0.745	0.000	0.000	0.000	0.000
211	A	324	GLY	0	-0.010	0.003	16.261	0.714	0.714	0.000	0.000	0.000	0.000
212	A	325	LEU	0	0.002	-0.005	18.922	0.638	0.638	0.000	0.000	0.000	0.000
213	A	326	LEU	0	0.005	0.004	17.774	0.618	0.618	0.000	0.000	0.000	0.000
214	A	327	ALA	0	0.016	0.012	20.513	0.532	0.532	0.000	0.000	0.000	0.000
215	A	328	ASP	-1	-0.909	-0.946	22.193	-11.957	-11.957	0.000	0.000	0.000	0.000
216	A	329	LEU	0	-0.042	-0.010	24.099	0.562	0.562	0.000	0.000	0.000	0.000
217	A	330	ARG	1	0.885	0.932	19.769	14.898	14.898	0.000	0.000	0.000	0.000
218	A	331	SER	0	-0.039	-0.026	25.803	0.499	0.499	0.000	0.000	0.000	0.000
219	A	332	ILE	0	-0.032	-0.015	28.138	0.458	0.458	0.000	0.000	0.000	0.000
220	A	333	ASN	0	0.017	0.003	29.202	0.525	0.525	0.000	0.000	0.000	0.000
221	A	334	ASN	0	-0.036	-0.033	29.692	0.223	0.223	0.000	0.000	0.000	0.000
222	A	335	ALA	0	-0.049	-0.013	31.885	0.301	0.301	0.000	0.000	0.000	0.000
223	A	336	TYR	0	0.017	0.001	33.759	0.347	0.347	0.000	0.000	0.000	0.000
224	A	337	SER	0	0.001	0.023	34.467	0.143	0.143	0.000	0.000	0.000	0.000
225	A	338	TYR	0	-0.006	-0.027	35.767	0.023	0.023	0.000	0.000	0.000	0.000
226	A	339	GLU	-1	-0.796	-0.877	37.768	-7.430	-7.430	0.000	0.000	0.000	0.000
227	A	340	LEU	0	-0.055	-0.025	33.197	0.029	0.029	0.000	0.000	0.000	0.000
228	A	341	GLN	0	0.003	0.006	37.551	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	342	ARG	1	0.861	0.910	39.572	7.475	7.475	0.000	0.000	0.000	0.000
230	A	343	LEU	0	-0.086	-0.035	38.296	0.153	0.153	0.000	0.000	0.000	0.000
231	A	344	GLU	-1	-1.006	-1.008	36.634	-8.744	-8.744	0.000	0.000	0.000	0.000
232	A	345	GLU	-2	-1.927	-1.948	41.520	-14.079	-14.079	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:114:LEU)