FMO DATABASE

FMODB ID: 879KY

Calculation Name: 3IS3-A-Xray547

Preferred Name: 17-beta-hydroxysteroid-dehydrogenase

Target Type: SINGLE PROTEIN

Ligand Name: glycerol | di(hydroxyethyl)ether | chloride ion

Ligand 3-letter code: GOL | PEG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3IS3

Chain ID: A

ChEMBL ID: CHEMBL3925

UniProt ID: O93874

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3241196.032243
FMO2-HF: Nuclear repulsion	3144988.134386
FMO2-HF: Total energy	-96207.897858
FMO2-MP2: Total energy	-96494.068905

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:11:TYR)

Summations of interaction energy for fragment #1(A:11:TYR)

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.
7.319	13.256	23.439	-12.11	-17.266	-0.094

Interaction energy analysis for fragmet #1(A:11:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.757 / q_NPA : 0.846

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	13	PRO	0	0.017	-0.001	2.293	-1.398	3.751	3.949	-3.160	-5.938	0.001
4	A	14	GLY	0	-0.006	0.004	2.539	5.852	5.680	0.248	1.052	-1.128	0.002
5	A	15	ARG	1	0.768	0.870	3.917	37.061	37.516	0.001	-0.077	-0.379	0.000
6	A	16	LEU	0	-0.034	-0.027	3.134	-3.613	-2.391	0.076	-0.514	-0.785	-0.005
7	A	17	ASP	-1	-0.801	-0.872	4.369	-40.247	-40.143	-0.001	-0.016	-0.087	0.000
8	A	18	GLY	0	-0.024	-0.004	5.163	-3.416	-3.280	-0.001	-0.003	-0.131	0.000
242	A	252	SER	0	-0.009	-0.007	4.599	-2.103	-1.993	-0.001	-0.006	-0.103	0.000
243	A	253	LYS	1	0.965	0.982	2.332	36.794	39.046	2.432	-1.526	-3.159	0.010
244	A	254	GLU	-1	-0.733	-0.876	1.693	-72.382	-75.741	16.737	-7.858	-5.519	-0.102
245	A	255	GLY	0	0.012	0.020	5.158	2.301	2.341	-0.001	-0.002	-0.037	0.000
9	A	19	LYS	1	0.890	0.949	4.992	32.236	32.236	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.013	0.005	8.487	0.713	0.713	0.000	0.000	0.000	0.000
11	A	21	ALA	0	0.030	0.008	11.674	0.104	0.104	0.000	0.000	0.000	0.000
12	A	22	LEU	0	-0.007	0.008	13.385	0.577	0.577	0.000	0.000	0.000	0.000
13	A	23	VAL	0	0.012	0.004	16.247	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	24	THR	0	0.035	0.005	18.705	0.341	0.341	0.000	0.000	0.000	0.000
15	A	25	GLY	0	-0.006	-0.007	22.149	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	26	SER	0	0.001	-0.016	21.474	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	27	GLY	0	-0.032	-0.010	23.487	0.019	0.019	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.902	0.947	26.022	9.597	9.597	0.000	0.000	0.000	0.000
19	A	29	GLY	0	0.059	0.032	25.083	-0.357	-0.357	0.000	0.000	0.000	0.000
20	A	30	ILE	0	0.026	0.011	21.774	-0.364	-0.364	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.062	0.032	21.002	-0.523	-0.523	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.014	-0.001	20.332	-0.553	-0.553	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.034	0.015	20.166	-0.528	-0.528	0.000	0.000	0.000	0.000
24	A	34	VAL	0	-0.010	-0.010	15.762	-0.849	-0.849	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.001	0.002	15.655	-0.995	-0.995	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.018	0.004	16.000	-0.905	-0.905	0.000	0.000	0.000	0.000
27	A	37	HIS	0	0.016	0.023	12.330	-0.505	-0.505	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.002	-0.012	10.911	-1.401	-1.401	0.000	0.000	0.000	0.000
29	A	39	GLY	0	0.054	0.032	10.917	-1.531	-1.531	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.876	0.949	12.402	15.451	15.451	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.022	-0.009	7.972	-1.327	-1.327	0.000	0.000	0.000	0.000
32	A	42	GLY	0	0.032	0.012	7.489	-3.500	-3.500	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.058	-0.009	9.216	-0.838	-0.838	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.873	0.930	10.055	20.259	20.259	0.000	0.000	0.000	0.000
35	A	45	VAL	0	-0.021	-0.012	13.438	0.053	0.053	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.009	0.003	15.867	0.694	0.694	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.003	0.004	18.946	0.027	0.027	0.000	0.000	0.000	0.000
38	A	48	ASN	0	0.037	0.000	21.113	0.577	0.577	0.000	0.000	0.000	0.000
39	A	49	TYR	0	-0.077	-0.057	23.458	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.082	0.035	26.748	0.129	0.129	0.000	0.000	0.000	0.000
41	A	51	ASN	0	-0.034	-0.021	30.235	0.263	0.263	0.000	0.000	0.000	0.000
42	A	52	SER	0	0.011	-0.013	31.316	0.039	0.039	0.000	0.000	0.000	0.000
43	A	53	THR	0	0.100	0.039	29.729	-0.261	-0.261	0.000	0.000	0.000	0.000
44	A	54	LYS	1	0.996	1.009	29.418	8.271	8.271	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.825	-0.888	28.912	-9.493	-9.493	0.000	0.000	0.000	0.000
46	A	56	ALA	0	0.025	0.015	25.486	-0.343	-0.343	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.826	-0.942	24.718	-11.736	-11.736	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.819	0.930	25.903	9.630	9.630	0.000	0.000	0.000	0.000
49	A	59	VAL	0	0.019	0.018	20.883	-0.346	-0.346	0.000	0.000	0.000	0.000
50	A	60	VAL	0	-0.020	-0.012	21.102	-0.673	-0.673	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.027	-0.029	21.412	-0.462	-0.462	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.927	-0.965	20.687	-13.466	-13.466	0.000	0.000	0.000	0.000
53	A	63	ILE	0	-0.035	-0.020	16.034	-0.643	-0.643	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.926	0.975	17.715	12.673	12.673	0.000	0.000	0.000	0.000
55	A	65	ALA	0	-0.029	-0.005	19.705	-0.311	-0.311	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.069	-0.036	16.216	-0.225	-0.225	0.000	0.000	0.000	0.000
57	A	67	GLY	0	-0.002	0.012	15.550	-1.186	-1.186	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.049	-0.033	12.828	-1.382	-1.382	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.831	-0.926	15.056	-15.024	-15.024	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.000	-0.010	16.309	-0.420	-0.420	0.000	0.000	0.000	0.000
61	A	71	ILE	0	0.003	0.004	18.966	0.537	0.537	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.012	0.021	21.693	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	73	ILE	0	0.010	0.004	22.506	0.245	0.245	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.868	0.942	25.379	8.743	8.743	0.000	0.000	0.000	0.000
65	A	75	ALA	0	0.019	0.002	27.254	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.850	-0.919	29.087	-8.577	-8.577	0.000	0.000	0.000	0.000
67	A	77	ILE	0	-0.051	-0.027	25.785	0.040	0.040	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.873	0.930	29.324	8.235	8.235	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.079	-0.043	32.385	0.267	0.267	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.018	0.003	29.769	-0.227	-0.227	0.000	0.000	0.000	0.000
71	A	81	PRO	0	0.022	-0.001	30.042	-0.269	-0.269	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.826	-0.903	30.292	-8.938	-8.938	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.045	-0.014	25.227	-0.342	-0.342	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.025	-0.014	25.659	-0.380	-0.380	0.000	0.000	0.000	0.000
75	A	85	LYS	1	1.003	1.006	26.127	8.467	8.467	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.007	0.017	22.561	-0.247	-0.247	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.006	-0.012	18.776	-0.518	-0.518	0.000	0.000	0.000	0.000
78	A	88	ASP	-1	-0.875	-0.913	21.807	-11.193	-11.193	0.000	0.000	0.000	0.000
79	A	89	GLN	0	-0.024	-0.024	23.396	-0.411	-0.411	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.013	0.000	18.862	-0.324	-0.324	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.024	-0.008	18.305	-0.614	-0.614	0.000	0.000	0.000	0.000
82	A	92	ALA	0	-0.022	-0.012	19.838	-0.326	-0.326	0.000	0.000	0.000	0.000
83	A	93	HIS	0	-0.027	-0.007	19.731	0.410	0.410	0.000	0.000	0.000	0.000
84	A	94	PHE	0	-0.019	-0.016	15.784	-0.395	-0.395	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.016	0.018	16.076	-1.103	-1.103	0.000	0.000	0.000	0.000
86	A	96	HIS	1	0.805	0.895	10.489	21.631	21.631	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.020	0.005	14.345	0.056	0.056	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.767	-0.852	9.824	-22.578	-22.578	0.000	0.000	0.000	0.000
89	A	99	ILE	0	0.017	0.010	8.053	0.188	0.188	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.005	0.003	12.505	0.605	0.605	0.000	0.000	0.000	0.000
91	A	101	VAL	0	0.015	0.000	14.895	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.026	-0.025	17.545	0.460	0.460	0.000	0.000	0.000	0.000
93	A	103	ASN	0	-0.029	-0.007	19.569	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.018	0.003	23.227	0.298	0.298	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.046	0.015	26.352	0.045	0.045	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.083	-0.042	29.607	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	VAL	0	0.041	0.029	33.066	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	108	SER	0	-0.010	-0.036	34.749	0.158	0.158	0.000	0.000	0.000	0.000
99	A	109	PHE	0	-0.032	-0.031	36.298	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	110	GLY	0	0.062	0.043	40.851	0.098	0.098	0.000	0.000	0.000	0.000
101	A	111	HIS	0	-0.030	-0.019	43.712	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.027	0.010	44.280	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.897	0.950	46.262	5.661	5.661	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.845	-0.931	47.963	-5.802	-5.802	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.085	-0.031	42.898	-0.066	-0.066	0.000	0.000	0.000	0.000
106	A	116	THR	0	0.015	-0.008	45.862	0.024	0.024	0.000	0.000	0.000	0.000
107	A	117	GLU	-1	-0.888	-0.946	44.674	-6.259	-6.259	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.797	-0.890	43.338	-6.414	-6.414	0.000	0.000	0.000	0.000
109	A	119	GLU	-1	-0.752	-0.805	40.595	-7.415	-7.415	0.000	0.000	0.000	0.000
110	A	120	PHE	0	-0.007	-0.018	39.290	-0.246	-0.246	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.838	-0.915	38.718	-7.300	-7.300	0.000	0.000	0.000	0.000
112	A	122	ARG	1	0.747	0.852	37.332	7.177	7.177	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.017	-0.002	34.700	-0.299	-0.299	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.054	0.017	34.014	-0.338	-0.338	0.000	0.000	0.000	0.000
115	A	125	SER	0	-0.047	-0.050	33.546	-0.297	-0.297	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.043	-0.014	29.348	-0.202	-0.202	0.000	0.000	0.000	0.000
117	A	127	ASN	0	-0.012	-0.013	29.515	-0.400	-0.400	0.000	0.000	0.000	0.000
118	A	128	THR	0	0.004	0.008	28.956	-0.198	-0.198	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.963	0.983	29.422	7.918	7.918	0.000	0.000	0.000	0.000
120	A	130	GLY	0	0.069	0.036	29.239	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	131	GLN	0	-0.030	-0.014	24.525	-0.712	-0.712	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.017	0.019	24.863	-0.391	-0.391	0.000	0.000	0.000	0.000
123	A	133	PHE	0	-0.009	-0.024	26.075	-0.168	-0.168	0.000	0.000	0.000	0.000
124	A	134	VAL	0	0.008	0.007	21.654	-0.192	-0.192	0.000	0.000	0.000	0.000
125	A	135	ALA	0	0.020	0.016	21.330	-0.449	-0.449	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.874	0.933	21.880	9.401	9.401	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.789	-0.891	23.570	-10.563	-10.563	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.052	0.031	18.205	-0.327	-0.327	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.019	-0.032	19.000	-0.323	-0.323	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.844	0.916	20.045	9.930	9.930	0.000	0.000	0.000	0.000
131	A	141	HIS	1	0.768	0.854	19.957	11.835	11.835	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.057	-0.001	14.330	-0.382	-0.382	0.000	0.000	0.000	0.000
133	A	143	THR	0	-0.037	-0.039	11.772	0.681	0.681	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.849	-0.939	13.997	-15.314	-15.314	0.000	0.000	0.000	0.000
135	A	145	GLY	0	-0.034	-0.009	10.826	-1.372	-1.372	0.000	0.000	0.000	0.000
136	A	146	GLY	0	-0.014	0.004	9.957	-1.224	-1.224	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.738	0.875	7.396	22.209	22.209	0.000	0.000	0.000	0.000
138	A	148	ILE	0	0.021	0.007	12.579	0.351	0.351	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.001	0.004	14.506	0.108	0.108	0.000	0.000	0.000	0.000
140	A	150	LEU	0	-0.005	-0.006	17.312	0.310	0.310	0.000	0.000	0.000	0.000
141	A	151	THR	0	0.021	-0.005	20.985	-0.178	-0.178	0.000	0.000	0.000	0.000
142	A	152	SER	0	0.007	-0.023	23.297	0.574	0.574	0.000	0.000	0.000	0.000
143	A	153	SER	0	-0.039	-0.027	25.673	0.225	0.225	0.000	0.000	0.000	0.000
144	A	154	ASN	0	0.127	0.062	27.334	0.139	0.139	0.000	0.000	0.000	0.000
145	A	155	THR	0	-0.049	-0.036	28.341	0.252	0.252	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.089	-0.060	28.505	0.343	0.343	0.000	0.000	0.000	0.000
147	A	157	LYS	1	0.784	0.868	28.376	9.324	9.324	0.000	0.000	0.000	0.000
148	A	158	ASP	-1	-0.781	-0.857	27.356	-9.386	-9.386	0.000	0.000	0.000	0.000
149	A	159	PHE	0	-0.031	-0.010	30.998	0.169	0.169	0.000	0.000	0.000	0.000
150	A	160	SER	0	0.038	0.009	33.343	0.059	0.059	0.000	0.000	0.000	0.000
151	A	161	VAL	0	-0.029	-0.004	35.468	0.141	0.141	0.000	0.000	0.000	0.000
152	A	162	PRO	0	0.018	-0.004	38.185	0.057	0.057	0.000	0.000	0.000	0.000
153	A	163	LYS	1	0.929	0.965	41.335	6.201	6.201	0.000	0.000	0.000	0.000
154	A	164	HIS	1	0.943	0.976	33.688	7.928	7.928	0.000	0.000	0.000	0.000
155	A	165	SER	0	0.049	0.044	37.385	-0.216	-0.216	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.042	0.044	37.514	-0.180	-0.180	0.000	0.000	0.000	0.000
157	A	167	TYR	0	0.022	0.000	29.361	-0.188	-0.188	0.000	0.000	0.000	0.000
158	A	168	SER	0	0.018	0.014	33.188	-0.260	-0.260	0.000	0.000	0.000	0.000
159	A	169	GLY	0	0.054	0.021	32.804	-0.202	-0.202	0.000	0.000	0.000	0.000
160	A	170	SER	0	-0.088	-0.052	32.708	-0.215	-0.215	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.811	0.907	27.047	9.541	9.541	0.000	0.000	0.000	0.000
162	A	172	GLY	0	0.059	0.031	28.672	-0.237	-0.237	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.010	-0.002	30.222	-0.078	-0.078	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.012	0.008	24.541	-0.164	-0.164	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.701	-0.788	24.911	-10.319	-10.319	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.057	-0.040	25.461	-0.119	-0.119	0.000	0.000	0.000	0.000
167	A	177	PHE	0	-0.022	-0.003	25.854	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	178	VAL	0	0.040	0.027	20.722	-0.125	-0.125	0.000	0.000	0.000	0.000
169	A	179	ARG	1	0.957	0.995	21.691	9.255	9.255	0.000	0.000	0.000	0.000
170	A	180	ILE	0	-0.024	-0.005	23.684	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	181	PHE	0	0.062	0.019	21.934	-0.165	-0.165	0.000	0.000	0.000	0.000
172	A	182	SER	0	-0.014	-0.001	19.102	-0.192	-0.192	0.000	0.000	0.000	0.000
173	A	183	LYS	1	0.810	0.908	19.840	11.046	11.046	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.858	-0.928	22.289	-10.693	-10.693	0.000	0.000	0.000	0.000
175	A	185	CYS	0	-0.036	-0.022	18.466	-0.129	-0.129	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.028	0.028	18.159	-0.701	-0.701	0.000	0.000	0.000	0.000
177	A	187	ASP	-1	-0.850	-0.915	19.036	-12.599	-12.599	0.000	0.000	0.000	0.000
178	A	188	LYS	1	0.851	0.924	17.420	13.665	13.665	0.000	0.000	0.000	0.000
179	A	189	LYS	1	0.851	0.920	14.071	13.754	13.754	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.031	0.016	13.730	-0.895	-0.895	0.000	0.000	0.000	0.000
181	A	191	THR	0	-0.027	-0.010	12.033	0.798	0.798	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.011	-0.013	14.694	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	193	ASN	0	-0.008	-0.020	14.268	0.873	0.873	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.005	-0.004	18.006	0.144	0.144	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.038	0.035	17.714	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	196	ALA	0	0.030	-0.006	20.316	0.397	0.397	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.010	0.002	22.745	0.139	0.139	0.000	0.000	0.000	0.000
188	A	198	GLY	0	0.049	0.028	24.720	0.377	0.377	0.000	0.000	0.000	0.000
189	A	199	GLY	0	-0.012	-0.006	27.708	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	200	THR	0	-0.056	-0.027	25.032	-0.264	-0.264	0.000	0.000	0.000	0.000
191	A	201	VAL	0	-0.036	-0.013	27.886	0.235	0.235	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.043	-0.039	27.844	-0.331	-0.331	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.806	-0.911	30.373	-9.000	-9.000	0.000	0.000	0.000	0.000
194	A	204	MET	0	-0.027	-0.013	32.487	0.109	0.109	0.000	0.000	0.000	0.000
195	A	205	PHE	0	-0.016	0.005	32.112	0.152	0.152	0.000	0.000	0.000	0.000
196	A	206	HIS	0	0.019	-0.011	34.018	0.200	0.200	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.913	-0.936	37.276	-7.544	-7.544	0.000	0.000	0.000	0.000
198	A	208	VAL	0	-0.066	-0.045	34.704	0.146	0.146	0.000	0.000	0.000	0.000
199	A	209	SER	0	0.048	0.026	36.230	0.164	0.164	0.000	0.000	0.000	0.000
200	A	210	HIS	0	-0.008	0.000	37.590	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	211	HIS	1	0.855	0.925	38.817	7.263	7.263	0.000	0.000	0.000	0.000
202	A	212	TYR	0	0.010	0.002	33.818	0.015	0.015	0.000	0.000	0.000	0.000
203	A	213	ILE	0	0.044	0.035	38.203	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	214	PRO	0	0.027	0.002	40.872	0.102	0.102	0.000	0.000	0.000	0.000
205	A	215	ASN	0	0.018	0.006	44.521	0.056	0.056	0.000	0.000	0.000	0.000
206	A	216	GLY	0	0.057	0.043	43.290	0.036	0.036	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.040	-0.044	44.149	-0.093	-0.093	0.000	0.000	0.000	0.000
208	A	218	SER	0	-0.057	-0.027	46.632	0.056	0.056	0.000	0.000	0.000	0.000
209	A	219	TYR	0	0.026	0.028	43.730	0.034	0.034	0.000	0.000	0.000	0.000
210	A	220	THR	0	-0.013	-0.036	44.167	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.007	0.003	40.027	-0.115	-0.115	0.000	0.000	0.000	0.000
212	A	222	GLU	-1	-0.791	-0.896	39.135	-7.162	-7.162	0.000	0.000	0.000	0.000
213	A	223	GLN	0	0.053	0.039	39.157	-0.131	-0.131	0.000	0.000	0.000	0.000
214	A	224	ARG	1	0.857	0.927	38.901	6.994	6.994	0.000	0.000	0.000	0.000
215	A	225	GLN	0	-0.011	0.005	32.685	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	226	GLN	0	0.012	0.003	35.001	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	227	MET	0	-0.035	-0.010	36.519	-0.070	-0.070	0.000	0.000	0.000	0.000
218	A	228	ALA	0	-0.013	-0.013	33.241	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	229	ALA	0	-0.040	-0.005	31.863	-0.243	-0.243	0.000	0.000	0.000	0.000
220	A	230	HIS	0	-0.006	-0.027	32.271	-0.269	-0.269	0.000	0.000	0.000	0.000
221	A	231	ALA	0	-0.016	0.004	33.028	0.040	0.040	0.000	0.000	0.000	0.000
222	A	232	SER	0	0.014	0.023	27.841	-0.085	-0.085	0.000	0.000	0.000	0.000
223	A	233	PRO	0	0.037	0.022	28.600	0.191	0.191	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.038	-0.024	24.388	0.013	0.013	0.000	0.000	0.000	0.000
225	A	235	HIS	1	0.802	0.896	28.883	8.350	8.350	0.000	0.000	0.000	0.000
226	A	236	ARG	1	0.836	0.889	22.312	11.470	11.470	0.000	0.000	0.000	0.000
227	A	237	ASN	0	-0.003	-0.007	29.270	0.026	0.026	0.000	0.000	0.000	0.000
228	A	238	GLY	0	0.050	0.047	25.237	-0.309	-0.309	0.000	0.000	0.000	0.000
229	A	239	TRP	0	0.019	-0.015	23.860	0.366	0.366	0.000	0.000	0.000	0.000
230	A	240	PRO	0	0.001	-0.009	22.696	-0.410	-0.410	0.000	0.000	0.000	0.000
231	A	241	GLN	0	0.047	0.016	16.317	-0.091	-0.091	0.000	0.000	0.000	0.000
232	A	242	ASP	-1	-0.765	-0.836	18.203	-12.801	-12.801	0.000	0.000	0.000	0.000
233	A	243	VAL	0	0.010	-0.002	17.946	-0.480	-0.480	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.004	0.004	16.523	-0.563	-0.563	0.000	0.000	0.000	0.000
235	A	245	ASN	0	-0.001	0.010	13.955	-1.556	-1.556	0.000	0.000	0.000	0.000
236	A	246	VAL	0	0.021	0.018	12.663	-1.073	-1.073	0.000	0.000	0.000	0.000
237	A	247	VAL	0	-0.001	-0.006	12.936	-0.576	-0.576	0.000	0.000	0.000	0.000
238	A	248	GLY	0	0.027	-0.001	10.830	-0.610	-0.610	0.000	0.000	0.000	0.000
239	A	249	PHE	0	-0.006	0.013	7.655	-1.390	-1.390	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.010	-0.001	8.564	-0.966	-0.966	0.000	0.000	0.000	0.000
241	A	251	VAL	0	-0.037	-0.024	9.097	0.050	0.050	0.000	0.000	0.000	0.000
246	A	256	GLU	-1	-0.893	-0.938	7.789	-20.000	-20.000	0.000	0.000	0.000	0.000
247	A	257	TRP	0	0.008	-0.010	9.703	1.099	1.099	0.000	0.000	0.000	0.000
248	A	258	VAL	0	-0.060	-0.013	12.038	1.317	1.317	0.000	0.000	0.000	0.000
249	A	259	ASN	0	0.093	0.056	13.653	-0.170	-0.170	0.000	0.000	0.000	0.000
250	A	260	GLY	0	-0.008	0.000	15.817	0.575	0.575	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.819	0.903	17.667	13.335	13.335	0.000	0.000	0.000	0.000
252	A	262	VAL	0	0.026	0.011	19.557	-0.205	-0.205	0.000	0.000	0.000	0.000
253	A	263	LEU	0	0.006	0.006	15.701	0.035	0.035	0.000	0.000	0.000	0.000
254	A	264	THR	0	-0.008	-0.030	20.160	-0.168	-0.168	0.000	0.000	0.000	0.000
255	A	265	LEU	0	-0.064	-0.024	18.433	-0.264	-0.264	0.000	0.000	0.000	0.000
256	A	266	ASP	-1	-0.810	-0.930	22.492	-9.916	-9.916	0.000	0.000	0.000	0.000
257	A	267	GLY	0	-0.012	0.008	24.157	0.225	0.225	0.000	0.000	0.000	0.000
258	A	268	GLY	0	-0.001	0.009	25.267	0.116	0.116	0.000	0.000	0.000	0.000
259	A	269	ALA	0	-0.051	-0.040	26.840	0.208	0.208	0.000	0.000	0.000	0.000
260	A	270	ALA	-1	-0.956	-0.953	28.928	-8.581	-8.581	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:TYR)