FMO DATABASE

FMODB ID: 4QK6N

Calculation Name: 1HDC-A-Xray547

Preferred Name: 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase

Target Type: SINGLE PROTEIN

Ligand Name: carbenoxolone

Ligand 3-letter code: CBO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HDC

Chain ID: A

ChEMBL ID: CHEMBL3243917

UniProt ID: P19992

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
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	254
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2942639.201965
FMO2-HF: Nuclear repulsion	2849587.517673
FMO2-HF: Total energy	-93051.684292
FMO2-MP2: Total energy	-93321.783518

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:ASN)

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

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.
-44.124	-42.177	-0.021	-0.617	-1.308	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.893

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	4	LEU	0	0.004	0.018	3.721	5.374	7.019	-0.024	-0.511	-1.110	-0.005
227	A	228	THR	0	-0.063	-0.047	3.415	4.475	4.777	0.003	-0.106	-0.198	-0.001
4	A	5	SER	0	0.015	-0.017	6.418	2.273	2.273	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.013	0.030	9.828	2.176	2.176	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.760	0.871	11.148	27.057	27.057	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.001	0.005	15.143	-0.250	-0.250	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.032	-0.018	14.978	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.041	0.032	18.316	0.412	0.412	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.034	-0.018	16.783	-0.528	-0.528	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.037	0.019	20.917	0.486	0.486	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.029	-0.018	23.310	-0.274	-0.274	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.002	-0.006	22.122	-0.361	-0.361	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.031	0.024	22.612	-0.349	-0.349	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.959	0.986	24.530	10.623	10.623	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.007	-0.002	23.021	-0.220	-0.220	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.007	-0.011	17.734	-0.506	-0.506	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.042	0.031	18.541	-0.966	-0.966	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.037	0.027	19.200	-0.640	-0.640	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.890	-0.936	15.614	-18.894	-18.894	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.001	-0.024	14.518	-1.344	-1.344	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.012	0.008	14.435	-1.235	-1.235	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.839	0.929	15.303	14.893	14.893	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.057	-0.040	10.712	-2.641	-2.641	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.003	0.001	10.396	-2.474	-2.474	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.005	0.012	11.641	-1.165	-1.165	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.033	-0.008	10.359	-0.530	-0.530	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.058	-0.024	7.488	-2.258	-2.258	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.002	-0.011	8.436	-1.888	-1.888	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.034	-0.009	11.159	1.209	1.209	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.899	0.949	13.634	18.036	18.036	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.001	-0.007	16.279	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.016	0.006	18.931	0.702	0.702	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.049	-0.021	20.225	-0.297	-0.297	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.045	0.021	23.372	0.538	0.538	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.805	-0.918	26.195	-11.763	-11.763	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.015	0.016	28.499	0.252	0.252	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.055	-0.014	29.825	0.296	0.296	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.793	-0.888	30.363	-9.663	-9.663	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.897	-0.965	31.713	-9.701	-9.701	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.926	-0.982	28.190	-10.873	-10.873	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.016	0.003	26.707	-0.454	-0.454	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.033	-0.016	26.673	-0.389	-0.389	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.082	-0.034	27.970	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.017	-0.020	21.973	-0.257	-0.257	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.019	0.005	22.631	-0.578	-0.578	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.904	0.966	23.315	10.144	10.144	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.913	-0.955	21.814	-13.548	-13.548	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.025	-0.012	17.355	-0.694	-0.694	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.004	0.005	19.423	-0.560	-0.560	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.854	-0.929	21.807	-12.878	-12.878	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.012	0.010	16.915	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.017	-0.007	18.971	-0.551	-0.551	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.733	0.854	21.070	13.206	13.206	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.038	-0.022	23.981	-0.379	-0.379	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.042	-0.027	26.701	0.557	0.557	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.006	0.001	28.943	-0.152	-0.152	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.017	-0.019	27.439	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.824	-0.872	31.024	-9.305	-9.305	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.049	-0.028	28.313	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.063	-0.063	31.022	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.012	0.022	34.261	0.224	0.224	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.857	-0.948	33.852	-9.411	-9.411	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.868	-0.945	34.304	-8.541	-8.541	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.853	-0.933	32.902	-9.302	-9.302	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.001	0.003	25.243	-0.605	-0.605	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.053	-0.030	30.155	-0.225	-0.225	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.869	0.948	32.048	9.504	9.504	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.003	-0.008	26.713	-0.188	-0.188	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.016	-0.016	26.375	-0.454	-0.454	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.052	-0.019	28.012	-0.227	-0.227	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.016	-0.031	26.703	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.014	-0.017	23.809	-0.214	-0.214	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.836	0.921	24.891	10.999	10.999	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-1.012	-0.988	26.610	-10.241	-10.241	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.782	-0.853	25.399	-11.645	-11.645	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.019	-0.029	21.794	-0.346	-0.346	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.016	0.011	23.021	-0.533	-0.533	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.016	-0.030	21.746	0.375	0.375	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.015	-0.016	21.341	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.787	-0.885	16.902	-17.296	-17.296	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.026	-0.032	16.662	-0.877	-0.877	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.031	-0.002	17.691	0.695	0.695	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.001	0.004	16.062	-0.511	-0.511	0.000	0.000	0.000	0.000
85	A	86	ASN	0	0.039	0.004	18.837	0.818	0.818	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.009	-0.019	20.277	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.015	0.015	22.249	0.316	0.316	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.016	-0.005	26.039	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.065	-0.023	28.646	0.119	0.119	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.025	-0.004	30.417	0.090	0.090	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.067	-0.046	32.095	0.240	0.240	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.040	0.022	34.073	-0.263	-0.263	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.058	-0.008	36.516	0.254	0.254	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.056	0.019	39.497	-0.172	-0.172	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.042	0.012	40.167	0.040	0.040	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.959	-0.977	42.044	-6.800	-6.800	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.044	-0.024	43.610	0.149	0.149	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.708	-0.818	38.674	-8.350	-8.350	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.024	-0.024	43.135	0.005	0.005	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.051	0.006	43.295	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.853	-0.915	43.519	-6.994	-6.994	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.827	0.904	36.012	8.298	8.298	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.024	0.006	38.511	-0.260	-0.260	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.950	0.973	38.160	6.951	6.951	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.971	1.001	36.316	8.387	8.387	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.030	-0.017	33.725	-0.223	-0.223	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.011	0.001	33.635	-0.312	-0.312	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.865	-0.911	33.639	-9.064	-9.064	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.004	-0.009	30.854	-0.220	-0.220	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.062	-0.024	29.386	-0.575	-0.575	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.052	-0.023	28.654	-0.430	-0.430	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.012	-0.028	30.522	-0.265	-0.265	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.064	0.037	30.810	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.025	-0.016	25.688	-0.287	-0.287	0.000	0.000	0.000	0.000
115	A	116	PHE	0	0.009	0.005	27.281	-0.280	-0.280	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.006	0.013	29.734	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.054	0.032	26.769	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	119	MET	0	-0.046	-0.012	24.364	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.875	0.949	26.565	9.148	9.148	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.027	-0.024	28.992	0.274	0.274	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.001	-0.003	23.292	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.014	0.013	25.098	-0.301	-0.301	0.000	0.000	0.000	0.000
123	A	124	PRO	0	-0.023	-0.027	25.883	-0.238	-0.238	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.011	0.011	25.386	0.017	0.017	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.010	0.020	20.114	-0.397	-0.397	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.801	0.888	22.777	11.116	11.116	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.901	-0.937	25.345	-11.140	-11.140	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.031	-0.006	20.851	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.027	0.002	21.143	-0.537	-0.537	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.043	-0.039	18.970	-0.314	-0.314	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.047	0.015	17.363	0.168	0.168	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.127	-0.071	13.804	0.151	0.151	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.030	0.020	16.561	0.052	0.052	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.013	-0.012	14.239	-0.226	-0.226	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.000	-0.030	17.661	0.510	0.510	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.002	0.007	17.513	-0.442	-0.442	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.003	-0.001	20.949	0.942	0.942	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.013	-0.024	22.934	0.111	0.111	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.075	0.035	23.824	0.069	0.069	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.024	-0.023	24.908	0.319	0.319	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.036	0.018	26.301	0.392	0.392	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.080	-0.031	21.608	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.010	0.011	26.299	0.355	0.355	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.016	0.011	29.556	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.015	0.002	28.748	0.198	0.198	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.058	0.029	32.572	0.152	0.152	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.019	-0.009	35.052	-0.183	-0.183	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.005	-0.004	31.276	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.030	-0.029	34.394	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.034	-0.001	35.455	-0.277	-0.277	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.016	0.018	26.278	-0.252	-0.252	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.051	0.022	30.729	-0.353	-0.353	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.002	-0.008	31.130	-0.242	-0.242	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.009	-0.020	30.785	-0.090	-0.090	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.895	0.950	24.997	11.893	11.893	0.000	0.000	0.000	0.000
156	A	157	TRP	0	-0.031	-0.011	26.906	-0.512	-0.512	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.002	0.009	28.821	-0.154	-0.154	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.007	0.001	24.084	-0.168	-0.168	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.815	0.931	24.199	11.607	11.607	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.011	-0.003	25.546	-0.223	-0.223	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.030	0.002	27.538	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.017	-0.021	22.120	-0.270	-0.270	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.799	0.903	22.565	13.104	13.104	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.020	-0.002	24.913	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.075	0.034	25.008	0.051	0.051	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.021	-0.003	21.479	-0.174	-0.174	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.063	-0.032	23.081	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.972	-0.979	25.653	-10.211	-10.211	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.014	0.009	23.597	0.124	0.124	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.046	0.036	21.275	-0.432	-0.432	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.037	-0.028	21.481	-0.395	-0.395	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.832	-0.907	23.796	-11.466	-11.466	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.837	0.913	18.530	13.427	13.427	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.002	0.021	18.607	-0.889	-0.889	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.846	0.929	11.941	23.548	23.548	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.043	0.024	18.280	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.023	-0.030	15.648	0.273	0.273	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.012	-0.005	18.521	0.247	0.247	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.014	0.001	15.123	-0.505	-0.505	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.013	-0.009	17.969	0.625	0.625	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.044	0.041	19.265	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.024	-0.003	20.445	0.816	0.816	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.038	-0.002	23.232	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.006	-0.001	20.467	-0.613	-0.613	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.035	0.003	22.938	0.686	0.686	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.042	0.009	23.357	-0.456	-0.456	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.033	0.009	25.611	0.387	0.387	0.000	0.000	0.000	0.000
188	A	189	MET	0	0.001	0.026	28.248	0.415	0.415	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.022	-0.044	26.490	0.282	0.282	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.003	0.000	29.391	0.186	0.186	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.934	-0.952	30.874	-8.356	-8.356	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.055	-0.032	32.244	0.105	0.105	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.022	0.022	33.776	0.182	0.182	0.000	0.000	0.000	0.000
194	A	195	ILE	0	-0.070	-0.032	27.772	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.895	0.933	29.387	9.777	9.777	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.034	0.021	24.089	-0.387	-0.387	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.008	0.008	24.627	0.366	0.366	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.864	-0.963	22.429	-13.430	-13.430	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.004	0.003	26.166	0.452	0.452	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.050	-0.011	27.989	0.578	0.578	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.009	-0.015	26.814	0.348	0.348	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.033	0.003	28.457	-0.269	-0.269	0.000	0.000	0.000	0.000
203	A	204	ASN	0	-0.022	-0.009	30.680	0.068	0.068	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.025	0.000	24.148	0.003	0.003	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.021	0.012	24.614	0.142	0.142	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.027	0.001	18.601	-0.100	-0.100	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.001	0.006	23.973	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.746	0.876	18.741	15.489	15.489	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.012	0.008	23.596	-0.263	-0.263	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.012	0.027	19.728	-0.518	-0.518	0.000	0.000	0.000	0.000
211	A	212	ASN	0	-0.056	-0.077	19.294	1.507	1.507	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.828	-0.929	18.672	-14.373	-14.373	0.000	0.000	0.000	0.000
213	A	214	PRO	0	0.029	0.013	18.186	-0.758	-0.758	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.016	0.030	14.385	-0.641	-0.641	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.808	-0.891	12.771	-18.717	-18.717	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.037	-0.017	13.479	-0.687	-0.687	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.019	0.014	13.336	-0.845	-0.845	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.065	0.038	9.142	-1.349	-1.349	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.031	-0.024	8.598	-3.015	-3.015	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.012	0.008	10.831	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.056	0.026	6.996	-0.346	-0.346	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.869	0.965	6.147	38.846	38.846	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.030	-0.025	7.569	-0.796	-0.796	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.038	0.033	10.843	1.516	1.516	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.011	-0.005	6.689	-0.542	-0.542	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.796	-0.890	8.567	-28.208	-28.208	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.062	-0.024	6.019	2.775	2.775	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.030	0.006	9.236	3.308	3.308	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.047	-0.027	11.657	1.525	1.525	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.070	-0.017	11.275	0.890	0.890	0.000	0.000	0.000	0.000
232	A	233	THR	0	0.043	0.018	14.086	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.052	0.032	17.625	0.370	0.370	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.054	-0.020	16.541	0.621	0.621	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.783	-0.876	18.662	-13.116	-13.116	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.019	-0.009	12.915	-0.328	-0.328	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.020	0.014	17.140	0.222	0.222	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.031	-0.016	15.019	-0.890	-0.890	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.758	-0.900	17.604	-13.757	-13.757	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.049	0.023	19.455	0.688	0.688	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.025	0.008	20.969	0.407	0.407	0.000	0.000	0.000	0.000
242	A	243	TRP	0	-0.057	-0.034	22.677	0.405	0.405	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.006	-0.015	22.987	0.537	0.537	0.000	0.000	0.000	0.000
244	A	245	THR	0	-0.051	-0.022	23.400	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.001	0.005	25.389	0.196	0.196	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.024	-0.008	28.837	-0.148	-0.148	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.023	0.023	29.955	-0.159	-0.159	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.063	0.010	30.406	0.324	0.324	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.953	0.979	32.888	8.528	8.528	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.000	0.001	34.442	0.220	0.220	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.054	-0.018	33.446	0.164	0.164	0.000	0.000	0.000	0.000
252	A	253	MET	0	-0.080	-0.031	36.550	0.201	0.201	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.028	0.013	39.401	0.232	0.232	0.000	0.000	0.000	0.000
254	A	255	GLN	-1	-0.953	-0.974	36.492	-7.545	-7.545	0.000	0.000	0.000	0.000

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